Interpolation mechanics - VeloxChem Docs

Explain what is interpolation mechanics
Deriving the Force-Field
Running a dynamics

Force field generation¶

We define first a VeloxChem Molecule for which the interpolation mechaics force field (IM-MM) will be constructed.

import veloxchem as vlx
# Initialize the Molecule
molecule_xyz = '''16

C              1.354430000000         0.723890000000         0.062850000000
C              0.075030000000         1.193180000000        -0.131980000000
S             -1.063880000000        -0.076840000000        -0.238910000000
C              0.145050000000        -1.275960000000        -0.023130000000
C              1.392450000000        -0.699780000000         0.133940000000
C             -0.161190000000        -2.684380000000         0.016020000000
C              0.347150000000        -3.612800000000         0.907410000000
C             -0.139800000000        -4.931010000000         0.664450000000
C             -0.992970000000        -4.972470000000        -0.413030000000
S             -1.212210000000        -3.430270000000        -1.117120000000
H              2.219640000000         1.368740000000         0.151510000000
H             -0.248470000000         2.221020000000        -0.218570000000
H              2.299910000000        -1.273800000000         0.280250000000
H              1.028740000000        -3.357480000000         1.709320000000
H              0.125220000000        -5.802850000000         1.250990000000
H             -1.502580000000        -5.833680000000        -0.824080000000
'''


molecule = vlx.Molecule.from_xyz_string(molecule_xyz)
molecule.show(atom_indices=False)

We then initialize the QM-Driver determining the underlying quality of the interpolation data.

# Initialize the basis set and the QM driver
basis_set_label = "def2-svp"
basis = vlx.MolecularBasis.read(molecule, basis_set_label)
qm_driver = vlx.ScfRestrictedDriver()
qm_driver.xcfun = "b3lyp"

Define dyanmics and interpolation settings which are crucial for the quality in timing of the database. Important variables:

.desired_point_density -> how many datapoints should the database contain for each conformer.
.converged_cycle -> after how many cycles the construction for 1 conformer terminates (1 cycle: 3000 steps without database expansion).
.energy_thrsh -> allowed devaition of the IM energy and QM reference calculations.

As this notebook is intended to be a practival example on how to use the IMFroceFieldGenerator but keeping the computational effort at a reasoable level, the shown settings have been used. For production run we recommend using the following settings:

.nsteps = 50000
.snapshots = 10000
.desired_point_density = 80
.converged_cycle = 5
.energy_threshold = 2.0 kcal/mol

# Initialize the IM force field generator with:
# dihedrals: list of dihedral angles to sample
# sampling_structures: number of structures to sample
# ensemble: NVT or NVE
# temperature: temperature of the ensemble
# nsteps: number of steps to run the dynamics
# snapshots: number of snapshots to save

imffgen_drv = vlx.IMForceFieldGenerator(qm_driver)
imffgen_drv.dihedrals_dict = [((2, 3, 5, 9), 10)]
imffgen_drv.ensemble = 'NVT'
imffgen_drv.temperature = 250
imffgen_drv.nsteps = 10000
imffgen_drv.snapshots = 5000
imffgen_drv.converged_cycle = 3
imffgen_drv.energy_threshold = 2.0
imffgen_drv.desired_point_density = 10
imffgen_drv.nstruc_to_confirm_database_quality = 10
imffgen_drv.minimize = False

IMPORTANT: IM ForceFieldFile is initalized as im_database.h5

The compute function starts the construction of a new or given database. The construction run ends by confirming the qulity of the database and the result are stored.

Note that here we provide the constructed database (‘im_database.h5’) as the computational cost of the second derivatives are very demanding.

# Run the database consruction
imffgen_drv.imforcefieldfile = "im_database.h5"
im_results = imffgen_drv.compute(molecule, basis)

Initial Density {(2, 3, 5, 9): {0.0: 0, 36.0: 0, 72.0: 0, 108.0: 0, 144.0: 0, 180.0: 0, 216.0: 0, 252.0: 0, 288.0: 0, 324.0: 0}}
Database expansion with point_1
Database expansion with point_1, point_2
Database expansion with point_1, point_2, point_3
Database expansion with point_1, point_2, point_3, point_4
Database expansion with point_1, point_2, point_3, point_4, point_5
Database expansion with point_1, point_2, point_3, point_4, point_5, point_6
Database expansion with point_1, point_2, point_3, point_4, point_5, point_6, point_7
Database expansion with point_1, point_2, point_3, point_4, point_5, point_6, point_7, point_8
Database expansion with point_1, point_2, point_3, point_4, point_5, point_6, point_7, point_8, point_9
Database expansion with point_10, point_1, point_2, point_3, point_4, point_5, point_6, point_7, point_8, point_9
* Info * Using 6-31G* basis set for RESP charges...                                                                       
* Info * Sum of partial charges is not a whole number.                                                                    
* Info * Compensating by removing 2.000e-06 from the largest charge.                                                      
                                                                                                                          
* Info * Using GAFF (v2.11) parameters.                                                                                   
         Reference: J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, D. A. Case, J. Comput. Chem. 2004,
         25, 1157-1174.
                                                                                                                          
* Info * Updated bond angle 4-6-7 (cd-cd-cc) to 126.500 deg                                                               
* Info * Updated bond angle 5-4-6 (cc-cd-cd) to 126.544 deg                                                               
* Info * Full molecule as QM region                                                                                       
QM region parameters written to qm_region.xml
No external MM atoms found in the system
* Info * System parameters written to qm_region_system.xml                                                                
* Info * System coordinates written to qm_region_system.pdb                                                               
QM/MM Simulation Parameters
============================================================
QM Driver: None
Ensemble: NVT
Integration method: LangevinIntegrator
Temperature: 250 K K
Friction: 1.0 /ps 1/ps
Timestep: 0.5 fs fs
Total simulation time in ns: 0.005
============================================================
current datapoints around the given starting structure 10 1 (2, 3, 5, 9) 
 allowed derivation from the given structure (342.0, 18.0) 
 ---------------------------------------
Step: 0 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 67.21574032306671 kJ/mol
Temperature: 336.84147435814816 K
Total Energy: -2899483.773775244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899548.063748744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899548.063748744 kJ/mol
Kinetic Energy: 60.95054078102112 kJ/mol
Temperature: 305.4443783692135 K
Total Energy: -2899487.113207963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 4 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899539.470512189 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.470512189 kJ/mol
Kinetic Energy: 52.38211318850517 kJ/mol
Temperature: 262.5050048040065 K
Total Energy: -2899487.0883990005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 6 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899530.8455089233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8455089233 kJ/mol
Kinetic Energy: 43.13110363483429 kJ/mol
Temperature: 216.1449754063917 K
Total Energy: -2899487.7144052885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 8 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899525.4896753747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4896753747 kJ/mol
Kinetic Energy: 36.4949734210968 kJ/mol
Temperature: 182.8890166907085 K
Total Energy: -2899488.9947019536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 10 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899521.8740179557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8740179557 kJ/mol
Kinetic Energy: 32.86995017528534 kJ/mol
Temperature: 164.72276323827637 K
Total Energy: -2899489.0040677804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 12 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899516.8665452506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.8665452506 kJ/mol
Kinetic Energy: 28.288184598088264 kJ/mol
Temperature: 141.7619408956436 K
Total Energy: -2899488.5783606526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 14 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899509.1988745076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.1988745076 kJ/mol
Kinetic Energy: 21.182492718100548 kJ/mol
Temperature: 106.15284520338949 K
Total Energy: -2899488.0163817895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 16 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899503.6356957536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899503.6356957536 kJ/mol
Kinetic Energy: 15.690807901322842 kJ/mol
Temperature: 78.63210078396298 K
Total Energy: -2899487.9448878523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 18 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899506.114144404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.114144404 kJ/mol
Kinetic Energy: 18.033056616783142 kJ/mol
Temperature: 90.36992449663842 K
Total Energy: -2899488.081087787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 20 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899513.167462102 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.167462102 kJ/mol
Kinetic Energy: 25.447712182998657 kJ/mol
Temperature: 127.52734477911329 K
Total Energy: -2899487.719749919 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 22 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899517.2098113587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.2098113587 kJ/mol
Kinetic Energy: 29.177721589803696 kJ/mol
Temperature: 146.21972043277844 K
Total Energy: -2899488.032089769 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 24 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899517.502679628 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.502679628 kJ/mol
Kinetic Energy: 29.904183268547058 kJ/mol
Temperature: 149.86027280572662 K
Total Energy: -2899487.5984963593 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 26 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899518.5910698324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.5910698324 kJ/mol
Kinetic Energy: 32.20580065250397 kJ/mol
Temperature: 161.39447877138394 K
Total Energy: -2899486.38526918 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 28 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899522.4975821483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4975821483 kJ/mol
Kinetic Energy: 35.72835233807564 kJ/mol
Temperature: 179.04721156236016 K
Total Energy: -2899486.76922981 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 30 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899527.6838577287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6838577287 kJ/mol
Kinetic Energy: 40.806718707084656 kJ/mol
Temperature: 204.49667335279733 K
Total Energy: -2899486.8771390216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 32 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899530.741368005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.741368005 kJ/mol
Kinetic Energy: 43.55621403455734 kJ/mol
Temperature: 218.27535161171863 K
Total Energy: -2899487.1851539705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 34 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899529.098185963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.098185963 kJ/mol
Kinetic Energy: 43.04185575246811 kJ/mol
Temperature: 215.69772319827683 K
Total Energy: -2899486.0563302105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 36 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899524.809478514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.809478514 kJ/mol
Kinetic Energy: 38.25377947092056 kJ/mol
Temperature: 191.7030060938626 K
Total Energy: -2899486.555699043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 38 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899523.835149504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.835149504 kJ/mol
Kinetic Energy: 37.760070741176605 kJ/mol
Temperature: 189.22885977588516 K
Total Energy: -2899486.0750787626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 40 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899526.5848219274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5848219274 kJ/mol
Kinetic Energy: 40.01814978569746 kJ/mol
Temperature: 200.54487996576648 K
Total Energy: -2899486.5666721417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 42 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899527.775388756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.775388756 kJ/mol
Kinetic Energy: 41.2999021159485 kJ/mol
Temperature: 206.96818710496623 K
Total Energy: -2899486.47548664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 44 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899524.606971427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.606971427 kJ/mol
Kinetic Energy: 37.328889310359955 kJ/mol
Temperature: 187.0680595202597 K
Total Energy: -2899487.2780821165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 46 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899520.3882989516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3882989516 kJ/mol
Kinetic Energy: 33.08566416054964 kJ/mol
Temperature: 165.80378111425094 K
Total Energy: -2899487.302634791 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 48 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899518.9140870576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.9140870576 kJ/mol
Kinetic Energy: 31.626848749816418 kJ/mol
Temperature: 158.49314923835485 K
Total Energy: -2899487.2872383078 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 50 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899520.786070944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.786070944 kJ/mol
Kinetic Energy: 33.5713243894279 kJ/mol
Temperature: 168.23759359249166 K
Total Energy: -2899487.2147465544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 52 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899523.4856132613 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4856132613 kJ/mol
Kinetic Energy: 35.68261660262942 kJ/mol
Temperature: 178.81801387020485 K
Total Energy: -2899487.8029966587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 54 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899523.430172675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.430172675 kJ/mol
Kinetic Energy: 35.622904842719436 kJ/mol
Temperature: 178.51877745403317 K
Total Energy: -2899487.807267832 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 56 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899520.572116185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.572116185 kJ/mol
Kinetic Energy: 33.070615481585264 kJ/mol
Temperature: 165.7283669451123 K
Total Energy: -2899487.5015007034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 58 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899519.5078223213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5078223213 kJ/mol
Kinetic Energy: 31.517439052462578 kJ/mol
Temperature: 157.94485915646908 K
Total Energy: -2899487.990383269 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 60 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899523.264692064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.264692064 kJ/mol
Kinetic Energy: 34.99864515662193 kJ/mol
Temperature: 175.39039484548402 K
Total Energy: -2899488.2660469073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 62 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899527.6190066407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6190066407 kJ/mol
Kinetic Energy: 38.53490075469017 kJ/mol
Temperature: 193.11180271267946 K
Total Energy: -2899489.084105886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 64 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899528.5348232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5348232 kJ/mol
Kinetic Energy: 40.47242319583893 kJ/mol
Temperature: 202.821402168725 K
Total Energy: -2899488.0624000044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 66 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899526.9103199285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9103199285 kJ/mol
Kinetic Energy: 39.262326404452324 kJ/mol
Temperature: 196.75718587998693 K
Total Energy: -2899487.647993524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.0633267892578042 kJ/mol
Step: 68 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899525.8571271366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8571271366 kJ/mol
Kinetic Energy: 38.27576057612896 kJ/mol
Temperature: 191.81316106427326 K
Total Energy: -2899487.5813665604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 70 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899526.8700455925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8700455925 kJ/mol
Kinetic Energy: 39.20252750813961 kJ/mol
Temperature: 196.4575127929667 K
Total Energy: -2899487.6675180844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 72 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899529.0503692194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0503692194 kJ/mol
Kinetic Energy: 41.6869792342186 kJ/mol
Temperature: 208.9079652965286 K
Total Energy: -2899487.363389985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 74 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899529.9203810217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9203810217 kJ/mol
Kinetic Energy: 42.128028213977814 kJ/mol
Temperature: 211.11821527506328 K
Total Energy: -2899487.7923528077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 76 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899527.632464515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.632464515 kJ/mol
Kinetic Energy: 39.30638441443443 kJ/mol
Temperature: 196.97797590578045 K
Total Energy: -2899488.3260801006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 78 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899524.2349210395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2349210395 kJ/mol
Kinetic Energy: 36.881510972976685 kJ/mol
Temperature: 184.82609092725198 K
Total Energy: -2899487.3534100666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 80 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899523.5755563555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5755563555 kJ/mol
Kinetic Energy: 36.46378284692764 kJ/mol
Temperature: 182.7327098652727 K
Total Energy: -2899487.1117735086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 82 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899525.256016641 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.256016641 kJ/mol
Kinetic Energy: 37.044697701931 kJ/mol
Temperature: 185.6438764357126 K
Total Energy: -2899488.211318939 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 84 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899525.9723371384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9723371384 kJ/mol
Kinetic Energy: 37.662821769714355 kJ/mol
Temperature: 188.7415113249165 K
Total Energy: -2899488.3095153687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 86 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899524.8804257275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8804257275 kJ/mol
Kinetic Energy: 36.57508706301451 kJ/mol
Temperature: 183.29049404006236 K
Total Energy: -2899488.3053386644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 88 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899523.762098843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.762098843 kJ/mol
Kinetic Energy: 37.16346366144717 kJ/mol
Temperature: 186.2390540044592 K
Total Energy: -2899486.598635182 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 90 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899523.584732661 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.584732661 kJ/mol
Kinetic Energy: 38.044856548309326 kJ/mol
Temperature: 190.65602059699333 K
Total Energy: -2899485.5398761127 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 92 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899524.3525488754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3525488754 kJ/mol
Kinetic Energy: 38.717154920101166 kJ/mol
Temperature: 194.02514178310977 K
Total Energy: -2899485.6353939553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 94 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899525.1411123923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1411123923 kJ/mol
Kinetic Energy: 39.869757294654846 kJ/mol
Temperature: 199.80123353375183 K
Total Energy: -2899485.2713550976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 96 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899523.847376466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.847376466 kJ/mol
Kinetic Energy: 38.45484188199043 kJ/mol
Temperature: 192.7105998309435 K
Total Energy: -2899485.392534584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 98 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899520.316975123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.316975123 kJ/mol
Kinetic Energy: 35.85785657167435 kJ/mol
Temperature: 179.69620236081516 K
Total Energy: -2899484.459118551 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.6620629028848362 kJ/mol
Step: 100 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899517.677113315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.677113315 kJ/mol
Kinetic Energy: 32.989664018154144 kJ/mol
Temperature: 165.3226909804866 K
Total Energy: -2899484.687449297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 102 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899517.1911777104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.1911777104 kJ/mol
Kinetic Energy: 32.83424919843674 kJ/mol
Temperature: 164.5438532148219 K
Total Energy: -2899484.356928512 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 104 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899515.7655216064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.7655216064 kJ/mol
Kinetic Energy: 30.92724210768938 kJ/mol
Temperature: 154.9871768028485 K
Total Energy: -2899484.8382794987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 106 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899513.213393852 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.213393852 kJ/mol
Kinetic Energy: 28.226491168141365 kJ/mol
Temperature: 141.45277364104453 K
Total Energy: -2899484.986902684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 108 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899512.0767919784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.0767919784 kJ/mol
Kinetic Energy: 26.763956010341644 kJ/mol
Temperature: 134.12350081765464 K
Total Energy: -2899485.312835968 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 110 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899513.548806366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.548806366 kJ/mol
Kinetic Energy: 28.28141137957573 kJ/mol
Temperature: 141.72799793973851 K
Total Energy: -2899485.2673949865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 112 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899517.20173312 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.20173312 kJ/mol
Kinetic Energy: 31.301977336406708 kJ/mol
Temperature: 156.86510548931963 K
Total Energy: -2899485.8997557834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 114 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899522.0527855456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0527855456 kJ/mol
Kinetic Energy: 36.10625816881657 kJ/mol
Temperature: 180.94102923934304 K
Total Energy: -2899485.946527377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 116 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899525.8478133697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8478133697 kJ/mol
Kinetic Energy: 40.07822535932064 kJ/mol
Temperature: 200.84593957910826 K
Total Energy: -2899485.7695880104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 118 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899550.1902957717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.1902957717 kJ/mol
Kinetic Energy: 44.56979677081108 kJ/mol
Temperature: 223.3547675583806 K
Total Energy: -2899505.620499001 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 120 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899546.232517641 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.232517641 kJ/mol
Kinetic Energy: 40.81080976128578 kJ/mol
Temperature: 204.5171750496047 K
Total Energy: -2899505.4217078798 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 122 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899540.970725421 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.970725421 kJ/mol
Kinetic Energy: 36.78169450163841 kJ/mol
Temperature: 184.32587584058913 K
Total Energy: -2899504.189030919 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 124 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899536.167724712 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.167724712 kJ/mol
Kinetic Energy: 32.09320282936096 kJ/mol
Temperature: 160.83021188129672 K
Total Energy: -2899504.0745218825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 126 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899531.8783072606 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8783072606 kJ/mol
Kinetic Energy: 26.849090933799744 kJ/mol
Temperature: 134.55014155684998 K
Total Energy: -2899505.029216327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 128 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899527.8962958953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8962958953 kJ/mol
Kinetic Energy: 22.495044708251953 kJ/mol
Temperature: 112.73050016053642 K
Total Energy: -2899505.401251187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 130 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899524.3327671187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3327671187 kJ/mol
Kinetic Energy: 19.032952465116978 kJ/mol
Temperature: 95.38075068316154 K
Total Energy: -2899505.2998146536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 132 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899521.9099151213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9099151213 kJ/mol
Kinetic Energy: 17.909746631979942 kJ/mol
Temperature: 89.75197523528159 K
Total Energy: -2899504.0001684893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 134 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899521.9787137955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9787137955 kJ/mol
Kinetic Energy: 17.47781653702259 kJ/mol
Temperature: 87.58742316301705 K
Total Energy: -2899504.5008972585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 136 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899524.472918224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.472918224 kJ/mol
Kinetic Energy: 19.56619629263878 kJ/mol
Temperature: 98.05302113933004 K
Total Energy: -2899504.9067219314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 138 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899527.232199982 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.232199982 kJ/mol
Kinetic Energy: 22.63776127435267 kJ/mol
Temperature: 113.44570255672576 K
Total Energy: -2899504.5944387075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 140 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899529.006051655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.006051655 kJ/mol
Kinetic Energy: 24.753563091158867 kJ/mol
Temperature: 124.04872202801575 K
Total Energy: -2899504.252488564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 142 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899530.397478682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.397478682 kJ/mol
Kinetic Energy: 26.116661965847015 kJ/mol
Temperature: 130.87968502030049 K
Total Energy: -2899504.280816716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 144 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899532.600034439 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.600034439 kJ/mol
Kinetic Energy: 28.24842108786106 kJ/mol
Temperature: 141.56267210315227 K
Total Energy: -2899504.351613351 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 146 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899535.37289902 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.37289902 kJ/mol
Kinetic Energy: 30.548573791980743 kJ/mol
Temperature: 153.08953804825097 K
Total Energy: -2899504.824325228 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 148 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899537.5869429694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5869429694 kJ/mol
Kinetic Energy: 32.49735087156296 kJ/mol
Temperature: 162.8555384155276 K
Total Energy: -2899505.089592098 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 150 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899538.680676546 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.680676546 kJ/mol
Kinetic Energy: 34.80101338028908 kJ/mol
Temperature: 174.39999321336612 K
Total Energy: -2899503.8796631657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 152 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899538.6287136655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6287136655 kJ/mol
Kinetic Energy: 34.859326511621475 kJ/mol
Temperature: 174.69222061483543 K
Total Energy: -2899503.769387154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 154 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899538.8551003775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8551003775 kJ/mol
Kinetic Energy: 35.05280300974846 kJ/mol
Temperature: 175.66179870130009 K
Total Energy: -2899503.8022973677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 156 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899540.3150953865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.3150953865 kJ/mol
Kinetic Energy: 36.297237545251846 kJ/mol
Temperature: 181.89809337969564 K
Total Energy: -2899504.017857841 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 158 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899541.246425552 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.246425552 kJ/mol
Kinetic Energy: 37.48197466135025 kJ/mol
Temperature: 187.8352235071824 K
Total Energy: -2899503.7644508905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 160 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899539.7553711436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.7553711436 kJ/mol
Kinetic Energy: 35.971693992614746 kJ/mol
Temperature: 180.26668130700233 K
Total Energy: -2899503.783677151 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 162 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899536.37843075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.37843075 kJ/mol
Kinetic Energy: 33.28085267543793 kJ/mol
Temperature: 166.78193871270537 K
Total Energy: -2899503.097578075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 164 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899533.0299870926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0299870926 kJ/mol
Kinetic Energy: 30.176918536424637 kJ/mol
Temperature: 151.22704417951184 K
Total Energy: -2899502.853068556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 166 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899530.5103417686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5103417686 kJ/mol
Kinetic Energy: 27.246861204504967 kJ/mol
Temperature: 136.54350685783746 K
Total Energy: -2899503.263480564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 168 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899528.4272185424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4272185424 kJ/mol
Kinetic Energy: 26.1432246863842 kJ/mol
Temperature: 131.01280006010668 K
Total Energy: -2899502.283993856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 170 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899526.1922156434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1922156434 kJ/mol
Kinetic Energy: 23.91869980096817 kJ/mol
Temperature: 119.864931442601 K
Total Energy: -2899502.2735158424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 172 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899523.7263606144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7263606144 kJ/mol
Kinetic Energy: 21.17235717177391 kJ/mol
Temperature: 106.1020524522916 K
Total Energy: -2899502.5540034426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 174 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899522.406304823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.406304823 kJ/mol
Kinetic Energy: 20.121156027540565 kJ/mol
Temperature: 100.83411756726856 K
Total Energy: -2899502.285148795 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.4242494758754287 kJ/mol
Step: 176 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899523.624915931 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.624915931 kJ/mol
Kinetic Energy: 21.361058175563812 kJ/mol
Temperature: 107.04769887415569 K
Total Energy: -2899502.2638577553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 178 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899526.2968943645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2968943645 kJ/mol
Kinetic Energy: 23.873948007822037 kJ/mol
Temperature: 119.64066462784807 K
Total Energy: -2899502.4229463567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 180 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899528.2546819826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2546819826 kJ/mol
Kinetic Energy: 25.42295116186142 kJ/mol
Temperature: 127.40325868222004 K
Total Energy: -2899502.8317308207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 182 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899529.1415261175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1415261175 kJ/mol
Kinetic Energy: 26.152093544602394 kJ/mol
Temperature: 131.05724499612512 K
Total Energy: -2899502.989432573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 184 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899530.297935502 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.297935502 kJ/mol
Kinetic Energy: 26.993142619729042 kJ/mol
Temperature: 135.2720347032913 K
Total Energy: -2899503.3047928824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 186 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899532.3755018115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3755018115 kJ/mol
Kinetic Energy: 30.17315001785755 kJ/mol
Temperature: 151.20815882104995 K
Total Energy: -2899502.2023517936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 188 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899534.5252985624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5252985624 kJ/mol
Kinetic Energy: 33.196947515010834 kJ/mol
Temperature: 166.36146074417186 K
Total Energy: -2899501.3283510474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 190 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899535.5888385167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5888385167 kJ/mol
Kinetic Energy: 33.058069072663784 kJ/mol
Temperature: 165.66549252226582 K
Total Energy: -2899502.530769444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 192 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899534.892499379 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.892499379 kJ/mol
Kinetic Energy: 32.64488989114761 kJ/mol
Temperature: 163.59490780495014 K
Total Energy: -2899502.2476094877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 194 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899532.8386846553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8386846553 kJ/mol
Kinetic Energy: 31.505323499441147 kJ/mol
Temperature: 157.8841439025302 K
Total Energy: -2899501.333361156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 196 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899531.4796540407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4796540407 kJ/mol
Kinetic Energy: 29.229445077478886 kJ/mol
Temperature: 146.47892483585005 K
Total Energy: -2899502.250208963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 198 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899531.9886185443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9886185443 kJ/mol
Kinetic Energy: 29.069129198789597 kJ/mol
Temperature: 145.67552615748735 K
Total Energy: -2899502.9194893455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.479063023407835 kJ/mol
Step: 200 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899532.520921538 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.520921538 kJ/mol
Kinetic Energy: 29.191462486982346 kJ/mol
Temperature: 146.28858085211496 K
Total Energy: -2899503.329459051 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 202 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899531.470146571 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.470146571 kJ/mol
Kinetic Energy: 28.274210765957832 kJ/mol
Temperature: 141.69191315817278 K
Total Energy: -2899503.195935805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 204 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899529.6008728133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6008728133 kJ/mol
Kinetic Energy: 27.485715582966805 kJ/mol
Temperature: 137.74048929991545 K
Total Energy: -2899502.1151572303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 206 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899528.341268487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.341268487 kJ/mol
Kinetic Energy: 27.11433905363083 kJ/mol
Temperature: 135.87939222529747 K
Total Energy: -2899501.226929433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 208 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899528.3990463205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3990463205 kJ/mol
Kinetic Energy: 27.661009550094604 kJ/mol
Temperature: 138.61894839371723 K
Total Energy: -2899500.7380367704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 210 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899529.0969608193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0969608193 kJ/mol
Kinetic Energy: 27.779538810253143 kJ/mol
Temperature: 139.21293977958138 K
Total Energy: -2899501.317422009 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 212 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899528.875541226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.875541226 kJ/mol
Kinetic Energy: 27.661210611462593 kJ/mol
Temperature: 138.61995598222708 K
Total Energy: -2899501.2143306145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 214 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899526.925752278 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.925752278 kJ/mol
Kinetic Energy: 25.261544212698936 kJ/mol
Temperature: 126.5943922698853 K
Total Energy: -2899501.6642080653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 216 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899524.775544291 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.775544291 kJ/mol
Kinetic Energy: 23.533410280942917 kJ/mol
Temperature: 117.93411152815439 K
Total Energy: -2899501.24213401 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 218 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899523.807404319 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.807404319 kJ/mol
Kinetic Energy: 23.320237383246422 kJ/mol
Temperature: 116.86582792660275 K
Total Energy: -2899500.4871669356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 220 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899523.7229208555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7229208555 kJ/mol
Kinetic Energy: 23.12167051434517 kJ/mol
Temperature: 115.87074022009384 K
Total Energy: -2899500.601250341 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 222 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899523.1894949633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1894949633 kJ/mol
Kinetic Energy: 22.117733538150787 kJ/mol
Temperature: 110.83966253503668 K
Total Energy: -2899501.071761425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 224 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899522.675871687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.675871687 kJ/mol
Kinetic Energy: 21.475531101226807 kJ/mol
Temperature: 107.62136255574399 K
Total Energy: -2899501.200340586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 226 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899522.7982099704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7982099704 kJ/mol
Kinetic Energy: 21.357516527175903 kJ/mol
Temperature: 107.02995044114122 K
Total Energy: -2899501.440693443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 228 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899524.075871067 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.075871067 kJ/mol
Kinetic Energy: 22.887975367717445 kJ/mol
Temperature: 114.69961248480335 K
Total Energy: -2899501.1878956994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 230 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899526.8310839054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8310839054 kJ/mol
Kinetic Energy: 26.346722476184368 kJ/mol
Temperature: 132.03259832782567 K
Total Energy: -2899500.4843614292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 232 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899530.0367127424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0367127424 kJ/mol
Kinetic Energy: 29.24258542060852 kJ/mol
Temperature: 146.544775669778 K
Total Energy: -2899500.794127322 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 234 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899532.4301864575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4301864575 kJ/mol
Kinetic Energy: 31.864834249019623 kJ/mol
Temperature: 159.68577742398767 K
Total Energy: -2899500.5653522084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 236 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899533.6169681177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6169681177 kJ/mol
Kinetic Energy: 32.985382437705994 kJ/mol
Temperature: 165.3012344903281 K
Total Energy: -2899500.63158568 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 238 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899534.638049402 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.638049402 kJ/mol
Kinetic Energy: 34.30501528084278 kJ/mol
Temperature: 171.91437406681936 K
Total Energy: -2899500.333034121 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 240 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899535.846740143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.846740143 kJ/mol
Kinetic Energy: 34.807597905397415 kJ/mol
Temperature: 174.43299056093352 K
Total Energy: -2899501.0391422375 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 242 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899535.7235656506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7235656506 kJ/mol
Kinetic Energy: 35.28551948070526 kJ/mol
Temperature: 176.82802195210039 K
Total Energy: -2899500.43804617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 244 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899533.9587208326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9587208326 kJ/mol
Kinetic Energy: 33.594609051942825 kJ/mol
Temperature: 168.35428114236854 K
Total Energy: -2899500.3641117807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 246 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899531.422032111 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.422032111 kJ/mol
Kinetic Energy: 31.39446549117565 kJ/mol
Temperature: 157.32859583047033 K
Total Energy: -2899500.0275666197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 248 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899529.4847537344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4847537344 kJ/mol
Kinetic Energy: 29.801174819469452 kJ/mol
Temperature: 149.34406160739903 K
Total Energy: -2899499.683578915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 250 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899528.692836616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.692836616 kJ/mol
Kinetic Energy: 29.298964247107506 kJ/mol
Temperature: 146.82730959634375 K
Total Energy: -2899499.393872369 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 252 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899528.7134845145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7134845145 kJ/mol
Kinetic Energy: 28.722257278859615 kJ/mol
Temperature: 143.93723021131356 K
Total Energy: -2899499.9912272356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 254 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899528.7631508065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7631508065 kJ/mol
Kinetic Energy: 29.334539275616407 kJ/mol
Temperature: 147.00558844882198 K
Total Energy: -2899499.428611531 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 256 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899528.848111604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.848111604 kJ/mol
Kinetic Energy: 29.209141332656145 kJ/mol
Temperature: 146.377175702266 K
Total Energy: -2899499.638970271 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 258 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899530.0245756716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0245756716 kJ/mol
Kinetic Energy: 30.134943570941687 kJ/mol
Temperature: 151.0166930148672 K
Total Energy: -2899499.8896321007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 260 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899532.0820217435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0820217435 kJ/mol
Kinetic Energy: 31.662672095000744 kJ/mol
Temperature: 158.6726724921393 K
Total Energy: -2899500.4193496485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 262 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899533.299173588 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.299173588 kJ/mol
Kinetic Energy: 32.607846453785896 kJ/mol
Temperature: 163.409270244518 K
Total Energy: -2899500.691327134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 264 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899532.7531279293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7531279293 kJ/mol
Kinetic Energy: 32.10059540718794 kJ/mol
Temperature: 160.867258662342 K
Total Energy: -2899500.652532522 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 266 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899531.379610494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.379610494 kJ/mol
Kinetic Energy: 30.734692931175232 kJ/mol
Temperature: 154.02224584781123 K
Total Energy: -2899500.6449175626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 268 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899530.2823062534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2823062534 kJ/mol
Kinetic Energy: 28.8343463242054 kJ/mol
Temperature: 144.49894743873975 K
Total Energy: -2899501.4479599292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 270 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899529.8066895534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8066895534 kJ/mol
Kinetic Energy: 28.44343513250351 kJ/mol
Temperature: 142.53995537046706 K
Total Energy: -2899501.363254421 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 272 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899529.5988057465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5988057465 kJ/mol
Kinetic Energy: 28.146398410201073 kJ/mol
Temperature: 141.0514009485718 K
Total Energy: -2899501.4524073363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 274 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899529.232878835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.232878835 kJ/mol
Kinetic Energy: 28.505433291196823 kJ/mol
Temperature: 142.8506497268986 K
Total Energy: -2899500.7274455437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 276 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899528.5859168535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5859168535 kJ/mol
Kinetic Energy: 27.64630091190338 kJ/mol
Temperature: 138.54523828727017 K
Total Energy: -2899500.9396159416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 278 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899528.7644028123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7644028123 kJ/mol
Kinetic Energy: 27.6910460293293 kJ/mol
Temperature: 138.7694716476651 K
Total Energy: -2899501.073356783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 280 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899530.098078262 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.098078262 kJ/mol
Kinetic Energy: 29.243909537792206 kJ/mol
Temperature: 146.5514112819461 K
Total Energy: -2899500.8541687243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 282 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899531.461796774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.461796774 kJ/mol
Kinetic Energy: 31.052134305238724 kJ/mol
Temperature: 155.61305508308686 K
Total Energy: -2899500.409662469 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 284 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899531.645206097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.645206097 kJ/mol
Kinetic Energy: 31.926508605480194 kJ/mol
Temperature: 159.99484909470675 K
Total Energy: -2899499.7186974916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 286 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899530.1368439295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1368439295 kJ/mol
Kinetic Energy: 30.981536597013474 kJ/mol
Temperature: 155.25926539021728 K
Total Energy: -2899499.1553073325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 288 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899527.85797493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.85797493 kJ/mol
Kinetic Energy: 28.56077566742897 kJ/mol
Temperature: 143.12798964036114 K
Total Energy: -2899499.297199263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 290 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899526.0858600223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0858600223 kJ/mol
Kinetic Energy: 26.957009006291628 kJ/mol
Temperature: 135.0909565872779 K
Total Energy: -2899499.128851016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 292 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899525.5179286795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5179286795 kJ/mol
Kinetic Energy: 25.94052930176258 kJ/mol
Temperature: 129.99702292407613 K
Total Energy: -2899499.5773993777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 294 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899525.6289643045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6289643045 kJ/mol
Kinetic Energy: 26.018842220306396 kJ/mol
Temperature: 130.38947622172338 K
Total Energy: -2899499.610122084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 296 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899525.5351024144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5351024144 kJ/mol
Kinetic Energy: 25.560586094856262 kJ/mol
Temperature: 128.09299524586328 K
Total Energy: -2899499.9745163196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 298 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899525.7324444437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7324444437 kJ/mol
Kinetic Energy: 26.288886062800884 kJ/mol
Temperature: 131.74275992595668 K
Total Energy: -2899499.443558381 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 300 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899527.532481041 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.532481041 kJ/mol
Kinetic Energy: 27.90080887824297 kJ/mol
Temperature: 139.8206663076367 K
Total Energy: -2899499.6316721626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 302 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899531.0895183524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0895183524 kJ/mol
Kinetic Energy: 31.53227510675788 kJ/mol
Temperature: 158.01920778937065 K
Total Energy: -2899499.5572432457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 304 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899534.466401222 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.466401222 kJ/mol
Kinetic Energy: 35.17692982405424 kJ/mol
Temperature: 176.28384137965458 K
Total Energy: -2899499.289471398 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 306 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899535.905829692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.905829692 kJ/mol
Kinetic Energy: 36.9257475733757 kJ/mol
Temperature: 185.04777593179674 K
Total Energy: -2899498.9800821184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 308 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899535.3232623297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3232623297 kJ/mol
Kinetic Energy: 35.77673023939133 kJ/mol
Temperature: 179.2896500674961 K
Total Energy: -2899499.5465320903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 310 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899533.5718204225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5718204225 kJ/mol
Kinetic Energy: 34.8963463306427 kJ/mol
Temperature: 174.8777398155412 K
Total Energy: -2899498.675474092 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 312 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899531.814673126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.814673126 kJ/mol
Kinetic Energy: 32.6714004278183 kJ/mol
Temperature: 163.72776133323472 K
Total Energy: -2899499.1432726984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 314 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899530.5672829812 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5672829812 kJ/mol
Kinetic Energy: 31.13052197545767 kJ/mol
Temperature: 156.00588298740124 K
Total Energy: -2899499.436761006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 316 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899529.046666055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.046666055 kJ/mol
Kinetic Energy: 29.69556376338005 kJ/mol
Temperature: 148.8148078392981 K
Total Energy: -2899499.3511022916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 318 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899527.0513639385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0513639385 kJ/mol
Kinetic Energy: 28.234618932008743 kJ/mol
Temperature: 141.49350469527624 K
Total Energy: -2899498.8167450065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 320 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899525.697193365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.697193365 kJ/mol
Kinetic Energy: 27.006760954856873 kJ/mol
Temperature: 135.34028092152403 K
Total Energy: -2899498.69043241 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 322 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899526.117139053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.117139053 kJ/mol
Kinetic Energy: 27.77365331351757 kJ/mol
Temperature: 139.18344550654038 K
Total Energy: -2899498.3434857395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 324 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899527.8272848367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8272848367 kJ/mol
Kinetic Energy: 29.058154568076134 kJ/mol
Temperature: 145.62052846241934 K
Total Energy: -2899498.7691302686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 326 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899529.9478134597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9478134597 kJ/mol
Kinetic Energy: 30.645006448030472 kJ/mol
Temperature: 153.57279565850624 K
Total Energy: -2899499.3028070116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 328 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899531.3654607986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3654607986 kJ/mol
Kinetic Energy: 32.2447143048048 kJ/mol
Temperature: 161.5894886299479 K
Total Energy: -2899499.120746494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 330 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899531.651369625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.651369625 kJ/mol
Kinetic Energy: 32.598903588950634 kJ/mol
Temperature: 163.36445443557776 K
Total Energy: -2899499.052466036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 332 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899531.106592068 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.106592068 kJ/mol
Kinetic Energy: 32.05678257346153 kJ/mol
Temperature: 160.64769730011824 K
Total Energy: -2899499.0498094945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 334 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899530.3488335093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3488335093 kJ/mol
Kinetic Energy: 31.619690239429474 kJ/mol
Temperature: 158.4572754507367 K
Total Energy: -2899498.72914327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 336 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899529.251378232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.251378232 kJ/mol
Kinetic Energy: 30.287990629673004 kJ/mol
Temperature: 151.7836651059496 K
Total Energy: -2899498.9633876025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 338 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899527.5039160857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5039160857 kJ/mol
Kinetic Energy: 28.94844090938568 kJ/mol
Temperature: 145.07071512445873 K
Total Energy: -2899498.5554751763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 340 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899525.8598978547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8598978547 kJ/mol
Kinetic Energy: 27.55687791109085 kJ/mol
Temperature: 138.09710849965722 K
Total Energy: -2899498.3030199436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 342 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899525.211593591 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.211593591 kJ/mol
Kinetic Energy: 26.964792788028717 kJ/mol
Temperature: 135.12996382730535 K
Total Energy: -2899498.246800803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 344 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899525.3384401426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3384401426 kJ/mol
Kinetic Energy: 26.735672399401665 kJ/mol
Temperature: 133.981761796952 K
Total Energy: -2899498.602767743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 346 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899526.114501751 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.114501751 kJ/mol
Kinetic Energy: 27.354755863547325 kJ/mol
Temperature: 137.084204555319 K
Total Energy: -2899498.7597458875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 348 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899527.980204613 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.980204613 kJ/mol
Kinetic Energy: 28.85932618379593 kJ/mol
Temperature: 144.62413021130598 K
Total Energy: -2899499.120878429 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 350 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899530.7861977904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7861977904 kJ/mol
Kinetic Energy: 32.01226055622101 kJ/mol
Temperature: 160.42458197241947 K
Total Energy: -2899498.773937234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 352 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899533.566605094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.566605094 kJ/mol
Kinetic Energy: 34.82014286518097 kJ/mol
Temperature: 174.4958577216454 K
Total Energy: -2899498.7464622287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 354 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899535.609294633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.609294633 kJ/mol
Kinetic Energy: 37.83856448531151 kJ/mol
Temperature: 189.62221925351957 K
Total Energy: -2899497.7707301476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 356 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899536.583057355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.583057355 kJ/mol
Kinetic Energy: 38.108161091804504 kJ/mol
Temperature: 190.97326170245455 K
Total Energy: -2899498.4748962633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 358 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899536.587044501 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.587044501 kJ/mol
Kinetic Energy: 38.67535096406937 kJ/mol
Temperature: 193.8156476063578 K
Total Energy: -2899497.911693537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 360 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899535.7358343983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7358343983 kJ/mol
Kinetic Energy: 37.93481025099754 kJ/mol
Temperature: 190.10454029110082 K
Total Energy: -2899497.8010241473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 362 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899534.2889919127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2889919127 kJ/mol
Kinetic Energy: 36.02962476015091 kJ/mol
Temperature: 180.55699255037763 K
Total Energy: -2899498.2593671526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 364 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899531.7591303773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7591303773 kJ/mol
Kinetic Energy: 33.67208003997803 kJ/mol
Temperature: 168.74251523313856 K
Total Energy: -2899498.0870503373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 366 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899528.3539203606 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3539203606 kJ/mol
Kinetic Energy: 30.49948352575302 kJ/mol
Temperature: 152.84352963454754 K
Total Energy: -2899497.854436835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 368 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899525.190705423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.190705423 kJ/mol
Kinetic Energy: 27.655489534139633 kJ/mol
Temperature: 138.5912856721015 K
Total Energy: -2899497.5352158886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 370 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899523.340794569 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.340794569 kJ/mol
Kinetic Energy: 26.182516366243362 kJ/mol
Temperature: 131.20970434636695 K
Total Energy: -2899497.1582782026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 372 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899522.5200819373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5200819373 kJ/mol
Kinetic Energy: 24.800880312919617 kJ/mol
Temperature: 124.28584509865094 K
Total Energy: -2899497.7192016244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 374 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899522.2912329184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2912329184 kJ/mol
Kinetic Energy: 24.20971341431141 kJ/mol
Temperature: 121.3233019686962 K
Total Energy: -2899498.081519504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 376 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899522.7183466284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7183466284 kJ/mol
Kinetic Energy: 25.540344953536987 kJ/mol
Temperature: 127.99155984022903 K
Total Energy: -2899497.178001675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 378 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899523.8047985593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8047985593 kJ/mol
Kinetic Energy: 26.664280489087105 kJ/mol
Temperature: 133.62399208092987 K
Total Energy: -2899497.14051807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 380 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899525.656787866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.656787866 kJ/mol
Kinetic Energy: 28.392237558960915 kJ/mol
Temperature: 142.28338650619867 K
Total Energy: -2899497.264550307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 382 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899527.877484203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.877484203 kJ/mol
Kinetic Energy: 30.6568843126297 kJ/mol
Temperature: 153.63231977301572 K
Total Energy: -2899497.22059989 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 384 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899529.914243957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.914243957 kJ/mol
Kinetic Energy: 32.46102248877287 kJ/mol
Temperature: 162.67348424248354 K
Total Energy: -2899497.4532214683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 386 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899531.3925513346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3925513346 kJ/mol
Kinetic Energy: 34.22491964697838 kJ/mol
Temperature: 171.5129869620897 K
Total Energy: -2899497.1676316876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 388 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899532.5497287167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5497287167 kJ/mol
Kinetic Energy: 35.83598619699478 kJ/mol
Temperature: 179.58660229963274 K
Total Energy: -2899496.7137425197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 390 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899533.878435909 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.878435909 kJ/mol
Kinetic Energy: 37.36034828424454 kJ/mol
Temperature: 187.22571139010662 K
Total Energy: -2899496.5180876246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 392 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899535.058309915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.058309915 kJ/mol
Kinetic Energy: 38.4642975628376 kJ/mol
Temperature: 192.7579855394444 K
Total Energy: -2899496.594012352 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 394 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899535.3662731634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3662731634 kJ/mol
Kinetic Energy: 39.365552097558975 kJ/mol
Temperature: 197.27448576377256 K
Total Energy: -2899496.000721066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 396 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899534.9063612605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9063612605 kJ/mol
Kinetic Energy: 38.60251307487488 kJ/mol
Temperature: 193.45063158678437 K
Total Energy: -2899496.3038481856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 398 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899533.68775255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.68775255 kJ/mol
Kinetic Energy: 37.739298820495605 kJ/mol
Temperature: 189.1247644500908 K
Total Energy: -2899495.9484537295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 400 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899531.903949774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.903949774 kJ/mol
Kinetic Energy: 36.087573900818825 kJ/mol
Temperature: 180.8473958679123 K
Total Energy: -2899495.816375873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 402 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899529.8727850723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8727850723 kJ/mol
Kinetic Energy: 33.26286339759827 kJ/mol
Temperature: 166.69178817890145 K
Total Energy: -2899496.6099216747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 404 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899527.3387880814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3387880814 kJ/mol
Kinetic Energy: 30.418967962265015 kJ/mol
Temperature: 152.44003811628525 K
Total Energy: -2899496.919820119 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 406 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899523.620224391 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.620224391 kJ/mol
Kinetic Energy: 26.663004517555237 kJ/mol
Temperature: 133.6175977433838 K
Total Energy: -2899496.9572198736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 408 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899519.716028929 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.716028929 kJ/mol
Kinetic Energy: 23.114571452140808 kJ/mol
Temperature: 115.8351643480141 K
Total Energy: -2899496.601457477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 410 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899517.117255178 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.117255178 kJ/mol
Kinetic Energy: 21.066373601555824 kJ/mol
Temperature: 105.57093188620972 K
Total Energy: -2899496.0508815763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 412 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899516.081692191 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.081692191 kJ/mol
Kinetic Energy: 20.276604779064655 kJ/mol
Temperature: 101.61312537702915 K
Total Energy: -2899495.805087412 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.1517964487854482 kJ/mol
Step: 414 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899515.7444660985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.7444660985 kJ/mol
Kinetic Energy: 19.895592838525772 kJ/mol
Temperature: 99.7037419025287 K
Total Energy: -2899495.84887326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 416 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899515.8951225225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.8951225225 kJ/mol
Kinetic Energy: 20.423266351222992 kJ/mol
Temperature: 102.34809757193548 K
Total Energy: -2899495.4718561713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 418 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899517.1270379154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.1270379154 kJ/mol
Kinetic Energy: 22.15939974784851 kJ/mol
Temperature: 111.0484664169554 K
Total Energy: -2899494.9676381676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 420 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899520.083746375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.083746375 kJ/mol
Kinetic Energy: 25.135403335094452 kJ/mol
Temperature: 125.96225641919166 K
Total Energy: -2899494.94834304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 422 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899525.041067403 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.041067403 kJ/mol
Kinetic Energy: 29.40841367840767 kJ/mol
Temperature: 147.37579879886698 K
Total Energy: -2899495.6326537244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 424 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899530.4016629388 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4016629388 kJ/mol
Kinetic Energy: 35.31157451868057 kJ/mol
Temperature: 176.95859281785113 K
Total Energy: -2899495.09008842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 426 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899533.925382185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.925382185 kJ/mol
Kinetic Energy: 38.018082201480865 kJ/mol
Temperature: 190.52184502416875 K
Total Energy: -2899495.9072999833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 428 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899535.2786675068 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2786675068 kJ/mol
Kinetic Energy: 39.47716787457466 kJ/mol
Temperature: 197.83383127883923 K
Total Energy: -2899495.801499632 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 430 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899536.0367270936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0367270936 kJ/mol
Kinetic Energy: 40.38809095323086 kJ/mol
Temperature: 202.39878394270386 K
Total Energy: -2899495.6486361404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 432 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899536.590269891 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.590269891 kJ/mol
Kinetic Energy: 40.383328944444656 kJ/mol
Temperature: 202.37491985889343 K
Total Energy: -2899496.2069409466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 434 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899535.8158476246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8158476246 kJ/mol
Kinetic Energy: 40.190518129616976 kJ/mol
Temperature: 201.40867774318374 K
Total Energy: -2899495.625329495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 436 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899532.9241886702 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9241886702 kJ/mol
Kinetic Energy: 38.3272918574512 kJ/mol
Temperature: 192.07140225439804 K
Total Energy: -2899494.596896813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 438 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899528.7814453105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7814453105 kJ/mol
Kinetic Energy: 34.096444845199585 kJ/mol
Temperature: 170.8691550048571 K
Total Energy: -2899494.6850004653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 440 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899525.023561164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.023561164 kJ/mol
Kinetic Energy: 30.02836236357689 kJ/mol
Temperature: 150.48257748098965 K
Total Energy: -2899494.9951988 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 442 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899523.204169339 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.204169339 kJ/mol
Kinetic Energy: 28.10956409573555 kJ/mol
Temperature: 140.86681137577375 K
Total Energy: -2899495.0946052433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 444 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899523.0019794716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0019794716 kJ/mol
Kinetic Energy: 28.67600639909506 kJ/mol
Temperature: 143.7054509516435 K
Total Energy: -2899494.3259730726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 446 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899522.9342471124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9342471124 kJ/mol
Kinetic Energy: 29.109461396932602 kJ/mol
Temperature: 145.87764484310023 K
Total Energy: -2899493.8247857154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 448 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899522.512235754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.512235754 kJ/mol
Kinetic Energy: 28.578059166669846 kJ/mol
Temperature: 143.21460327190613 K
Total Energy: -2899493.9341765875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 450 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899523.1462680805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1462680805 kJ/mol
Kinetic Energy: 29.187175266444683 kJ/mol
Temperature: 146.26709609750444 K
Total Energy: -2899493.959092814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 452 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899525.8272059695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8272059695 kJ/mol
Kinetic Energy: 32.45851369947195 kJ/mol
Temperature: 162.66091182591987 K
Total Energy: -2899493.36869227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 454 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899528.628569772 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.628569772 kJ/mol
Kinetic Energy: 35.60785177350044 kJ/mol
Temperature: 178.4433412838003 K
Total Energy: -2899493.0207179985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 456 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899530.2922760025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2922760025 kJ/mol
Kinetic Energy: 37.16449946165085 kJ/mol
Temperature: 186.24424475986964 K
Total Energy: -2899493.127776541 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 458 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899530.831700215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.831700215 kJ/mol
Kinetic Energy: 37.57200798392296 kJ/mol
Temperature: 188.28641182960496 K
Total Energy: -2899493.259692231 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 460 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899530.631744279 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.631744279 kJ/mol
Kinetic Energy: 37.62812528759241 kJ/mol
Temperature: 188.56763517422883 K
Total Energy: -2899493.0036189915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 462 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899530.5327374134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5327374134 kJ/mol
Kinetic Energy: 37.13562595844269 kJ/mol
Temperature: 186.09954958365384 K
Total Energy: -2899493.397111455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 464 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899531.1011139047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1011139047 kJ/mol
Kinetic Energy: 38.10239890217781 kJ/mol
Temperature: 190.94438536426267 K
Total Energy: -2899492.9987150026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 466 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899531.3838465004 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3838465004 kJ/mol
Kinetic Energy: 38.03315228223801 kJ/mol
Temperature: 190.59736644514146 K
Total Energy: -2899493.350694218 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 468 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899530.14922217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.14922217 kJ/mol
Kinetic Energy: 36.92562234401703 kJ/mol
Temperature: 185.04714836388473 K
Total Energy: -2899493.223599826 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 470 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899528.142866712 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.142866712 kJ/mol
Kinetic Energy: 35.41658216714859 kJ/mol
Temperature: 177.48482270029893 K
Total Energy: -2899492.726284545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 2.0041791093454777 kJ/mol
Step: 472 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899527.3101212378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3101212378 kJ/mol
Kinetic Energy: 34.76219168305397 kJ/mol
Temperature: 174.20544417364854 K
Total Energy: -2899492.5479295547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 474 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899526.9311634433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9311634433 kJ/mol
Kinetic Energy: 35.39607714116573 kJ/mol
Temperature: 177.38206487675018 K
Total Energy: -2899491.535086302 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 476 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899525.3303325702 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3303325702 kJ/mol
Kinetic Energy: 33.73981258273125 kJ/mol
Temperature: 169.081946584387 K
Total Energy: -2899491.5905199875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 478 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899522.4155564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4155564 kJ/mol
Kinetic Energy: 30.764783889055252 kJ/mol
Temperature: 154.1730421132163 K
Total Energy: -2899491.650772511 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 480 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899519.438503962 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.438503962 kJ/mol
Kinetic Energy: 27.911331474781036 kJ/mol
Temperature: 139.8733987020866 K
Total Energy: -2899491.527172487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 482 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899517.216980156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.216980156 kJ/mol
Kinetic Energy: 25.89447231590748 kJ/mol
Temperature: 129.76621533428602 K
Total Energy: -2899491.32250784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 484 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899516.453556382 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.453556382 kJ/mol
Kinetic Energy: 25.574946612119675 kJ/mol
Temperature: 128.16496079715085 K
Total Energy: -2899490.87860977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 486 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899516.499980305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.499980305 kJ/mol
Kinetic Energy: 25.234038025140762 kJ/mol
Temperature: 126.4565491883908 K
Total Energy: -2899491.2659422797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 488 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899516.3347373256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3347373256 kJ/mol
Kinetic Energy: 24.976134777069092 kJ/mol
Temperature: 125.16410622927629 K
Total Energy: -2899491.3586025485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 490 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899516.9665524582 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9665524582 kJ/mol
Kinetic Energy: 25.403762459754944 kJ/mol
Temperature: 127.30709741586341 K
Total Energy: -2899491.5627899985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 492 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899520.270913881 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.270913881 kJ/mol
Kinetic Energy: 28.173240050673485 kJ/mol
Temperature: 141.18591375327293 K
Total Energy: -2899492.09767383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 494 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899525.104997414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.104997414 kJ/mol
Kinetic Energy: 33.30679635703564 kJ/mol
Temperature: 166.91195153288183 K
Total Energy: -2899491.798201057 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 496 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899529.5731069962 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5731069962 kJ/mol
Kinetic Energy: 37.925561875104904 kJ/mol
Temperature: 190.05819345989548 K
Total Energy: -2899491.647545121 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 498 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899532.3937647347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3937647347 kJ/mol
Kinetic Energy: 40.60788166988641 kJ/mol
Temperature: 203.50023173889937 K
Total Energy: -2899491.785883065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.09227678119303274 kJ/mol
Step: 500 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899534.1295679137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1295679137 kJ/mol
Kinetic Energy: 42.82616047561169 kJ/mol
Temperature: 214.61679907664706 K
Total Energy: -2899491.303407438 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 502 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899535.3856185647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3856185647 kJ/mol
Kinetic Energy: 44.810912907123566 kJ/mol
Temperature: 224.56308445642665 K
Total Energy: -2899490.5747056575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 504 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899535.85372176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.85372176 kJ/mol
Kinetic Energy: 45.12242716550827 kJ/mol
Temperature: 226.1241908516482 K
Total Energy: -2899490.7312945947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 506 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899534.9473737334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9473737334 kJ/mol
Kinetic Energy: 43.3918993845582 kJ/mol
Temperature: 217.45191369824286 K
Total Energy: -2899491.555474349 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 508 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899532.0247979797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0247979797 kJ/mol
Kinetic Energy: 41.135045275092125 kJ/mol
Temperature: 206.14203208435373 K
Total Energy: -2899490.8897527047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 510 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899528.050393511 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.050393511 kJ/mol
Kinetic Energy: 36.84240986406803 kJ/mol
Temperature: 184.6301416583676 K
Total Energy: -2899491.207983647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 512 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899524.8997243186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8997243186 kJ/mol
Kinetic Energy: 34.096311539411545 kJ/mol
Temperature: 170.8684869631459 K
Total Energy: -2899490.8034127792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 514 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899522.4901070204 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4901070204 kJ/mol
Kinetic Energy: 32.20273295044899 kJ/mol
Temperature: 161.37910544843723 K
Total Energy: -2899490.28737407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 516 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899519.442256082 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.442256082 kJ/mol
Kinetic Energy: 30.103986095637083 kJ/mol
Temperature: 150.86155432898963 K
Total Energy: -2899489.338269986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 518 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899516.102668671 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.102668671 kJ/mol
Kinetic Energy: 27.592716544866562 kJ/mol
Temperature: 138.2767083698955 K
Total Energy: -2899488.509952126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 520 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899513.594704675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.594704675 kJ/mol
Kinetic Energy: 24.92907789349556 kJ/mol
Temperature: 124.92828780392794 K
Total Energy: -2899488.6656267815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 522 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899512.468995833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.468995833 kJ/mol
Kinetic Energy: 23.462970077991486 kJ/mol
Temperature: 117.58111114904372 K
Total Energy: -2899489.006025755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 524 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 69.2464879155159 kJ/mol
Temperature: 347.0182575015319 K
Total Energy: -2899481.7430276517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 526 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899547.434718025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.434718025 kJ/mol
Kinetic Energy: 60.55279779434204 kJ/mol
Temperature: 303.4511497979793 K
Total Energy: -2899486.8819202306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 528 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899536.0814359006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0814359006 kJ/mol
Kinetic Energy: 48.917065024375916 kJ/mol
Temperature: 245.14044217749398 K
Total Energy: -2899487.1643708763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 530 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899527.2498140587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2498140587 kJ/mol
Kinetic Energy: 40.80516926944256 kJ/mol
Temperature: 204.48890858137204 K
Total Energy: -2899486.444644789 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 532 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899526.263299001 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.263299001 kJ/mol
Kinetic Energy: 39.80707520246506 kJ/mol
Temperature: 199.48711174847386 K
Total Energy: -2899486.4562237985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 534 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899529.725687623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.725687623 kJ/mol
Kinetic Energy: 42.46311742067337 kJ/mol
Temperature: 212.79746394334134 K
Total Energy: -2899487.2625702024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 536 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899529.0730402917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0730402917 kJ/mol
Kinetic Energy: 42.72413781285286 kJ/mol
Temperature: 214.10552799674147 K
Total Energy: -2899486.348902479 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 538 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899519.931724194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.931724194 kJ/mol
Kinetic Energy: 33.880869537591934 kJ/mol
Temperature: 169.78883209089742 K
Total Energy: -2899486.0508546564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 540 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899512.262538822 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.262538822 kJ/mol
Kinetic Energy: 26.034088969230652 kJ/mol
Temperature: 130.46588298838444 K
Total Energy: -2899486.2284498527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 542 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899518.324482284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.324482284 kJ/mol
Kinetic Energy: 32.22540247440338 kJ/mol
Temperature: 161.49271032484106 K
Total Energy: -2899486.0990798096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 544 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899530.304741682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.304741682 kJ/mol
Kinetic Energy: 44.05890595912933 kJ/mol
Temperature: 220.79451584627003 K
Total Energy: -2899486.245835723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 546 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899533.270666679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.270666679 kJ/mol
Kinetic Energy: 47.06093081831932 kJ/mol
Temperature: 235.83870750091953 K
Total Energy: -2899486.2097358606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 548 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899526.6515938714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6515938714 kJ/mol
Kinetic Energy: 41.69642385840416 kJ/mol
Temperature: 208.95529559624907 K
Total Energy: -2899484.955170013 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 550 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899520.241742717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.241742717 kJ/mol
Kinetic Energy: 36.688206270337105 kJ/mol
Temperature: 183.85737376778133 K
Total Energy: -2899483.5535364468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 552 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899521.5638479805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5638479805 kJ/mol
Kinetic Energy: 38.2747745513916 kJ/mol
Temperature: 191.80821975105272 K
Total Energy: -2899483.289073429 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 554 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899529.387494903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.387494903 kJ/mol
Kinetic Energy: 45.73781704902649 kJ/mol
Temperature: 229.20812379165673 K
Total Energy: -2899483.649677854 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 556 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899534.933124564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.933124564 kJ/mol
Kinetic Energy: 51.147960007190704 kJ/mol
Temperature: 256.32023357066635 K
Total Energy: -2899483.785164557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 558 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899530.4625036675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4625036675 kJ/mol
Kinetic Energy: 46.369185864925385 kJ/mol
Temperature: 232.37213272451913 K
Total Energy: -2899484.0933178025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 560 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899521.1417325474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1417325474 kJ/mol
Kinetic Energy: 36.907505482435226 kJ/mol
Temperature: 184.95635846353363 K
Total Energy: -2899484.234227065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 562 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899521.136093671 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.136093671 kJ/mol
Kinetic Energy: 35.695471942424774 kJ/mol
Temperature: 178.88243645320742 K
Total Energy: -2899485.4406217285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 564 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899530.455196285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.455196285 kJ/mol
Kinetic Energy: 45.36521506309509 kJ/mol
Temperature: 227.34088552742483 K
Total Energy: -2899485.089981222 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 566 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899534.6442344408 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6442344408 kJ/mol
Kinetic Energy: 49.34186375141144 kJ/mol
Temperature: 247.2692564824821 K
Total Energy: -2899485.3023706893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 568 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899527.9958061995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9958061995 kJ/mol
Kinetic Energy: 43.82850819826126 kJ/mol
Temperature: 219.63991245892944 K
Total Energy: -2899484.1672980012 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 570 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899518.2657077047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.2657077047 kJ/mol
Kinetic Energy: 33.03511017560959 kJ/mol
Temperature: 165.55043749652032 K
Total Energy: -2899485.230597529 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 572 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899514.4810348754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.4810348754 kJ/mol
Kinetic Energy: 29.0587625131011 kJ/mol
Temperature: 145.62357508658138 K
Total Energy: -2899485.4222723623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 574 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899519.0203455687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0203455687 kJ/mol
Kinetic Energy: 33.7533420547843 kJ/mol
Temperature: 169.14974747881638 K
Total Energy: -2899485.267003514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 576 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899526.133448177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.133448177 kJ/mol
Kinetic Energy: 40.290380120277405 kJ/mol
Temperature: 201.90912094301643 K
Total Energy: -2899485.8430680567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 578 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899526.4241192024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4241192024 kJ/mol
Kinetic Energy: 40.885615438222885 kJ/mol
Temperature: 204.892052338596 K
Total Energy: -2899485.538503764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 580 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899518.4419529 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4419529 kJ/mol
Kinetic Energy: 32.991881012916565 kJ/mol
Temperature: 165.33380111303637 K
Total Energy: -2899485.450071887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 582 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899514.3104411443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.3104411443 kJ/mol
Kinetic Energy: 28.927986323833466 kJ/mol
Temperature: 144.96821007546757 K
Total Energy: -2899485.3824548204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 584 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899522.4777513915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4777513915 kJ/mol
Kinetic Energy: 36.755139857530594 kJ/mol
Temperature: 184.19280127458208 K
Total Energy: -2899485.722611534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 586 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899532.233105798 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.233105798 kJ/mol
Kinetic Energy: 46.26750414073467 kJ/mol
Temperature: 231.8625702064682 K
Total Energy: -2899485.965601657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 588 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899531.823923249 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.823923249 kJ/mol
Kinetic Energy: 46.46133513003588 kJ/mol
Temperature: 232.83392477161476 K
Total Energy: -2899485.3625881188 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.3760709094679024 kJ/mol
Step: 590 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899523.907264819 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.907264819 kJ/mol
Kinetic Energy: 38.585270792245865 kJ/mol
Temperature: 193.36422450603004 K
Total Energy: -2899485.3219940267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 592 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899518.676147833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.676147833 kJ/mol
Kinetic Energy: 33.563174694776535 kJ/mol
Temperature: 168.1967526354667 K
Total Energy: -2899485.112973138 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 594 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899521.2807212444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2807212444 kJ/mol
Kinetic Energy: 36.24364334344864 kJ/mol
Temperature: 181.62951417688285 K
Total Energy: -2899485.037077901 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 596 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899529.154262307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.154262307 kJ/mol
Kinetic Energy: 44.110892564058304 kJ/mol
Temperature: 221.0550388214985 K
Total Energy: -2899485.043369743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 598 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899532.900412536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.900412536 kJ/mol
Kinetic Energy: 47.53624278306961 kJ/mol
Temperature: 238.22066122510714 K
Total Energy: -2899485.364169753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 600 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899526.371252144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.371252144 kJ/mol
Kinetic Energy: 41.947042882442474 kJ/mol
Temperature: 210.21123477289896 K
Total Energy: -2899484.424209262 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 602 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899517.6898822538 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6898822538 kJ/mol
Kinetic Energy: 33.62544023990631 kJ/mol
Temperature: 168.50878695841578 K
Total Energy: -2899484.064442014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 604 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899520.228350999 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.228350999 kJ/mol
Kinetic Energy: 35.335596457123756 kJ/mol
Temperature: 177.07897511407 K
Total Energy: -2899484.8927545417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 606 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899529.46285707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.46285707 kJ/mol
Kinetic Energy: 45.34197387099266 kJ/mol
Temperature: 227.22441582291816 K
Total Energy: -2899484.120883199 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 608 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899530.814167049 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.814167049 kJ/mol
Kinetic Energy: 47.387817680835724 kJ/mol
Temperature: 237.47685136706016 K
Total Energy: -2899483.426349368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 610 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899521.9278364754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9278364754 kJ/mol
Kinetic Energy: 39.178716242313385 kJ/mol
Temperature: 196.3381862505722 K
Total Energy: -2899482.749120233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 612 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899512.717790357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.717790357 kJ/mol
Kinetic Energy: 30.59070646762848 kJ/mol
Temperature: 153.3006795534345 K
Total Energy: -2899482.127083889 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.0674797490865238 kJ/mol
Step: 614 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899511.710531863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.710531863 kJ/mol
Kinetic Energy: 30.172519505023956 kJ/mol
Temperature: 151.2049991017424 K
Total Energy: -2899481.538012358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 616 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899518.7104436653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.7104436653 kJ/mol
Kinetic Energy: 36.98314955830574 kJ/mol
Temperature: 185.33543726144936 K
Total Energy: -2899481.727294107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 618 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899525.1228245273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1228245273 kJ/mol
Kinetic Energy: 42.75524473935366 kJ/mol
Temperature: 214.26141563459115 K
Total Energy: -2899482.367579788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 620 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899522.518735019 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.518735019 kJ/mol
Kinetic Energy: 40.30420833826065 kJ/mol
Temperature: 201.9784189573035 K
Total Energy: -2899482.2145266808 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 622 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899513.97742483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.97742483 kJ/mol
Kinetic Energy: 31.00614446401596 kJ/mol
Temperature: 155.38258397842424 K
Total Energy: -2899482.971280366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 624 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899513.920033391 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.920033391 kJ/mol
Kinetic Energy: 31.527716740965843 kJ/mol
Temperature: 157.99636423149755 K
Total Energy: -2899482.39231665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 626 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899524.5428886763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5428886763 kJ/mol
Kinetic Energy: 41.79182189702988 kJ/mol
Temperature: 209.43336837841457 K
Total Energy: -2899482.7510667793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 628 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899531.2041748096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2041748096 kJ/mol
Kinetic Energy: 48.70129454135895 kJ/mol
Temperature: 244.05914117161242 K
Total Energy: -2899482.5028802683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 630 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899525.9887376586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9887376586 kJ/mol
Kinetic Energy: 43.70891347527504 kJ/mol
Temperature: 219.04058166791964 K
Total Energy: -2899482.2798241833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 632 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899516.264058932 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.264058932 kJ/mol
Kinetic Energy: 34.86641125380993 kJ/mol
Temperature: 174.72772472433024 K
Total Energy: -2899481.3976476784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 634 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899511.948890348 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.948890348 kJ/mol
Kinetic Energy: 31.214567322749645 kJ/mol
Temperature: 156.42706348111747 K
Total Energy: -2899480.734323025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 636 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899516.2102259467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.2102259467 kJ/mol
Kinetic Energy: 34.69813860952854 kJ/mol
Temperature: 173.88445192362238 K
Total Energy: -2899481.512087337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 638 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899523.4321246482 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4321246482 kJ/mol
Kinetic Energy: 40.97677743434906 kJ/mol
Temperature: 205.34889683711643 K
Total Energy: -2899482.455347214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 640 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899524.42685372 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.42685372 kJ/mol
Kinetic Energy: 42.52734339237213 kJ/mol
Temperature: 213.11932264630457 K
Total Energy: -2899481.8995103277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 642 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899516.656728181 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.656728181 kJ/mol
Kinetic Energy: 34.847213715314865 kJ/mol
Temperature: 174.63151917575422 K
Total Energy: -2899481.8095144657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 644 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899511.708482209 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.708482209 kJ/mol
Kinetic Energy: 30.58209317922592 kJ/mol
Temperature: 153.25751536673292 K
Total Energy: -2899481.12638903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 646 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899518.222924768 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.222924768 kJ/mol
Kinetic Energy: 36.82912468910217 kJ/mol
Temperature: 184.56356502168848 K
Total Energy: -2899481.393800079 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 648 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899526.946428817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.946428817 kJ/mol
Kinetic Energy: 44.66807812452316 kJ/mol
Temperature: 223.84728963620307 K
Total Energy: -2899482.2783506927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 650 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899525.8489454933 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8489454933 kJ/mol
Kinetic Energy: 44.97087037563324 kJ/mol
Temperature: 225.36468701660712 K
Total Energy: -2899480.8780751177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 652 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899516.9544779216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9544779216 kJ/mol
Kinetic Energy: 35.723327696323395 kJ/mol
Temperature: 179.0220313333273 K
Total Energy: -2899481.2311502253 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 654 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899510.3034831923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.3034831923 kJ/mol
Kinetic Energy: 29.606170803308487 kJ/mol
Temperature: 148.36682859629616 K
Total Energy: -2899480.697312389 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 656 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899512.0278675677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.0278675677 kJ/mol
Kinetic Energy: 31.0805077329278 kJ/mol
Temperature: 155.75524420678684 K
Total Energy: -2899480.947359835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 658 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899519.0568947406 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0568947406 kJ/mol
Kinetic Energy: 38.02015107870102 kJ/mol
Temperature: 190.5322128881505 K
Total Energy: -2899481.036743662 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 660 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899522.909848151 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.909848151 kJ/mol
Kinetic Energy: 41.95439723134041 kJ/mol
Temperature: 210.2480899754723 K
Total Energy: -2899480.9554509195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 662 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899518.4660392758 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4660392758 kJ/mol
Kinetic Energy: 38.461013078689575 kJ/mol
Temperature: 192.74152584596175 K
Total Energy: -2899480.005026197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 664 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899512.0478877537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.0478877537 kJ/mol
Kinetic Energy: 31.875108435750008 kJ/mol
Temperature: 159.7372649504132 K
Total Energy: -2899480.172779318 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 666 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899516.211019464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.211019464 kJ/mol
Kinetic Energy: 34.905237048864365 kJ/mol
Temperature: 174.92229429964706 K
Total Energy: -2899481.305782415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 668 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899527.795301053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.795301053 kJ/mol
Kinetic Energy: 46.005085065960884 kJ/mol
Temperature: 230.5474968676692 K
Total Energy: -2899481.7902159872 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 670 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899532.425721013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.425721013 kJ/mol
Kinetic Energy: 49.21219880133867 kJ/mol
Temperature: 246.61946027782588 K
Total Energy: -2899483.2135222116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 672 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899526.1420160085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1420160085 kJ/mol
Kinetic Energy: 42.85157808661461 kJ/mol
Temperature: 214.74417557393377 K
Total Energy: -2899483.290437922 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 674 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899517.571873426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.571873426 kJ/mol
Kinetic Energy: 34.378784004598856 kJ/mol
Temperature: 172.28405482242934 K
Total Energy: -2899483.1930894214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 676 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899515.41201667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.41201667 kJ/mol
Kinetic Energy: 31.718568285927176 kJ/mol
Temperature: 158.95278776383265 K
Total Energy: -2899483.6934483843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 678 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899520.5086967484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5086967484 kJ/mol
Kinetic Energy: 36.86688260734081 kJ/mol
Temperature: 184.7527830945248 K
Total Energy: -2899483.641814141 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 680 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899525.5345668765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5345668765 kJ/mol
Kinetic Energy: 42.23172651976347 kJ/mol
Temperature: 211.63788358551253 K
Total Energy: -2899483.3028403567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 682 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899522.092848801 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.092848801 kJ/mol
Kinetic Energy: 38.60176169872284 kJ/mol
Temperature: 193.44686617931234 K
Total Energy: -2899483.4910871023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 684 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899513.116224598 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.116224598 kJ/mol
Kinetic Energy: 29.23418238759041 kJ/mol
Temperature: 146.5026651460034 K
Total Energy: -2899483.8820422105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 686 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899511.951853337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.951853337 kJ/mol
Kinetic Energy: 27.942819476127625 kJ/mol
Temperature: 140.0311960386509 K
Total Energy: -2899484.009033861 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 688 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899522.228148874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.228148874 kJ/mol
Kinetic Energy: 38.03694009780884 kJ/mol
Temperature: 190.61634850760694 K
Total Energy: -2899484.191208776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 690 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899530.267849629 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.267849629 kJ/mol
Kinetic Energy: 45.69623911380768 kJ/mol
Temperature: 228.99976228388255 K
Total Energy: -2899484.571610515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 692 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899528.188959808 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.188959808 kJ/mol
Kinetic Energy: 42.5773104429245 kJ/mol
Temperature: 213.3697249314909 K
Total Energy: -2899485.611649365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 694 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899521.4997130316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4997130316 kJ/mol
Kinetic Energy: 36.70215429365635 kJ/mol
Temperature: 183.9272721683145 K
Total Energy: -2899484.797558738 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 696 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899519.4462138154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4462138154 kJ/mol
Kinetic Energy: 33.36700597405434 kJ/mol
Temperature: 167.21368288434266 K
Total Energy: -2899486.0792078413 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 698 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899524.364757399 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.364757399 kJ/mol
Kinetic Energy: 37.69728344678879 kJ/mol
Temperature: 188.91421078576917 K
Total Energy: -2899486.6674739523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 700 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899530.517123307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.517123307 kJ/mol
Kinetic Energy: 44.17899030447006 kJ/mol
Temperature: 221.39630030534892 K
Total Energy: -2899486.3381330026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 702 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899529.9565123906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9565123906 kJ/mol
Kinetic Energy: 43.56263931840658 kJ/mol
Temperature: 218.30755094590054 K
Total Energy: -2899486.393873072 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 704 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899522.0361098014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0361098014 kJ/mol
Kinetic Energy: 36.87320624291897 kJ/mol
Temperature: 184.78447303383385 K
Total Energy: -2899485.1629035585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 706 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899518.023161451 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.023161451 kJ/mol
Kinetic Energy: 34.28254576027393 kJ/mol
Temperature: 171.801771477007 K
Total Energy: -2899483.7406156906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 708 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899526.400866034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.400866034 kJ/mol
Kinetic Energy: 42.342724561691284 kJ/mol
Temperature: 212.19413341500376 K
Total Energy: -2899484.0581414723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 710 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899536.6932395743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6932395743 kJ/mol
Kinetic Energy: 52.19075256586075 kJ/mol
Temperature: 261.54603010617785 K
Total Energy: -2899484.5024870085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 712 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899537.0221786085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0221786085 kJ/mol
Kinetic Energy: 51.90204954147339 kJ/mol
Temperature: 260.0992387457185 K
Total Energy: -2899485.120129067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 714 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899529.702861276 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.702861276 kJ/mol
Kinetic Energy: 44.59774309396744 kJ/mol
Temperature: 223.4948163125806 K
Total Energy: -2899485.105118182 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 716 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899523.6939340974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6939340974 kJ/mol
Kinetic Energy: 38.683614909648895 kJ/mol
Temperature: 193.85706111455758 K
Total Energy: -2899485.010319188 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 718 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899524.860646962 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.860646962 kJ/mol
Kinetic Energy: 38.83819139003754 kJ/mol
Temperature: 194.6316976699975 K
Total Energy: -2899486.022455572 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 720 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899530.0120288236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0120288236 kJ/mol
Kinetic Energy: 43.708999276161194 kJ/mol
Temperature: 219.04101164602974 K
Total Energy: -2899486.3030295474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 722 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899530.7765166033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7765166033 kJ/mol
Kinetic Energy: 44.799543023109436 kJ/mol
Temperature: 224.50610600947076 K
Total Energy: -2899485.97697358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 724 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899522.3084485945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3084485945 kJ/mol
Kinetic Energy: 36.874029099941254 kJ/mol
Temperature: 184.78859665683106 K
Total Energy: -2899485.4344194946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 726 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899512.2742227977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.2742227977 kJ/mol
Kinetic Energy: 26.58416958153248 kJ/mol
Temperature: 133.22252843442132 K
Total Energy: -2899485.690053216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 728 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899513.411297892 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.411297892 kJ/mol
Kinetic Energy: 27.44432047009468 kJ/mol
Temperature: 137.53304397856587 K
Total Energy: -2899485.966977422 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 730 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899522.698217949 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.698217949 kJ/mol
Kinetic Energy: 36.03447741270065 kJ/mol
Temperature: 180.58131088164268 K
Total Energy: -2899486.663740536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 732 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899527.0085668266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0085668266 kJ/mol
Kinetic Energy: 39.85364148020744 kJ/mol
Temperature: 199.72047157720928 K
Total Energy: -2899487.1549253464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 734 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899523.3099639798 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3099639798 kJ/mol
Kinetic Energy: 35.8948445469141 kJ/mol
Temperature: 179.8815619812463 K
Total Energy: -2899487.415119433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 736 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899519.6606695997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.6606695997 kJ/mol
Kinetic Energy: 31.97687765955925 kJ/mol
Temperature: 160.2472659595135 K
Total Energy: -2899487.68379194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 738 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899522.4737758213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4737758213 kJ/mol
Kinetic Energy: 34.2435556948185 kJ/mol
Temperature: 171.60637868552388 K
Total Energy: -2899488.2302201265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 740 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899530.5402882383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5402882383 kJ/mol
Kinetic Energy: 42.7295196056366 kJ/mol
Temperature: 214.13249803392696 K
Total Energy: -2899487.8107686327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 742 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899535.885789542 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.885789542 kJ/mol
Kinetic Energy: 48.41725569963455 kJ/mol
Temperature: 242.63572365420404 K
Total Energy: -2899487.4685338424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 744 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899532.38744964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.38744964 kJ/mol
Kinetic Energy: 43.978887006640434 kJ/mol
Temperature: 220.39351301860788 K
Total Energy: -2899488.408562633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.41911226801919654 kJ/mol
Step: 746 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899523.851338997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.851338997 kJ/mol
Kinetic Energy: 36.6159538552165 kJ/mol
Temperature: 183.49529176261134 K
Total Energy: -2899487.235385142 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 748 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899521.393973916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.393973916 kJ/mol
Kinetic Energy: 33.75719581544399 kJ/mol
Temperature: 169.1690600150794 K
Total Energy: -2899487.6367781004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 750 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899527.0866957754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0866957754 kJ/mol
Kinetic Energy: 39.40631730854511 kJ/mol
Temperature: 197.47877442748575 K
Total Energy: -2899487.680378467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 752 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899530.6348893424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6348893424 kJ/mol
Kinetic Energy: 43.647955775260925 kJ/mol
Temperature: 218.7351014121411 K
Total Energy: -2899486.986933567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 754 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899525.956763818 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.956763818 kJ/mol
Kinetic Energy: 38.613280177116394 kJ/mol
Temperature: 193.50458928443325 K
Total Energy: -2899487.343483641 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 756 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899518.811456779 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.811456779 kJ/mol
Kinetic Energy: 31.749617040157318 kJ/mol
Temperature: 159.1083838801827 K
Total Energy: -2899487.061839739 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 758 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899517.008141857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.008141857 kJ/mol
Kinetic Energy: 30.479318380355835 kJ/mol
Temperature: 152.7424750709351 K
Total Energy: -2899486.5288234768 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 760 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899522.702314148 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.702314148 kJ/mol
Kinetic Energy: 36.98610919713974 kJ/mol
Temperature: 185.35026904197605 K
Total Energy: -2899485.716204951 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 762 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899530.1846279744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1846279744 kJ/mol
Kinetic Energy: 44.2687224149704 kJ/mol
Temperature: 221.84597914921682 K
Total Energy: -2899485.9159055594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 764 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899532.05634155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.05634155 kJ/mol
Kinetic Energy: 46.73664292693138 kJ/mol
Temperature: 234.21358798387504 K
Total Energy: -2899485.319698623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 766 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899526.5107090143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5107090143 kJ/mol
Kinetic Energy: 41.53389346599579 kJ/mol
Temperature: 208.1407992187085 K
Total Energy: -2899484.9768155483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 768 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899522.62530162 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.62530162 kJ/mol
Kinetic Energy: 36.93186840415001 kJ/mol
Temperature: 185.07844954563188 K
Total Energy: -2899485.693433216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 770 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899527.4512988003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4512988003 kJ/mol
Kinetic Energy: 40.56581501662731 kJ/mol
Temperature: 203.28942109488946 K
Total Energy: -2899486.8854837837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 772 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899533.6360533778 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6360533778 kJ/mol
Kinetic Energy: 47.46370071917772 kJ/mol
Temperature: 237.85712768910975 K
Total Energy: -2899486.1723526586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 774 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899531.3295122003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3295122003 kJ/mol
Kinetic Energy: 44.807314813137054 kJ/mol
Temperature: 224.5450531548674 K
Total Energy: -2899486.522197387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 776 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899522.56986897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.56986897 kJ/mol
Kinetic Energy: 36.08451282978058 kJ/mol
Temperature: 180.83205577529884 K
Total Energy: -2899486.4853561404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 778 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899515.7384070377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.7384070377 kJ/mol
Kinetic Energy: 30.266667179763317 kJ/mol
Temperature: 151.6768058751882 K
Total Energy: -2899485.471739858 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 780 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899515.9557562433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.9557562433 kJ/mol
Kinetic Energy: 30.29344104230404 kJ/mol
Temperature: 151.81097902107834 K
Total Energy: -2899485.662315201 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 782 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899520.2752633975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2752633975 kJ/mol
Kinetic Energy: 34.79803393036127 kJ/mol
Temperature: 174.38506215255157 K
Total Energy: -2899485.477229467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 784 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899522.1182304574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1182304574 kJ/mol
Kinetic Energy: 37.19149859622121 kJ/mol
Temperature: 186.3795468223235 K
Total Energy: -2899484.926731861 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 786 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899518.5613436904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.5613436904 kJ/mol
Kinetic Energy: 33.57009829580784 kJ/mol
Temperature: 168.2314492105255 K
Total Energy: -2899484.9912453946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 788 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899515.5968942717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.5968942717 kJ/mol
Kinetic Energy: 30.66012954711914 kJ/mol
Temperature: 153.64858277279535 K
Total Energy: -2899484.9367647246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 790 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899521.9220338706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9220338706 kJ/mol
Kinetic Energy: 35.89937582612038 kJ/mol
Temperature: 179.90426979880857 K
Total Energy: -2899486.0226580445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 792 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899532.986420244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.986420244 kJ/mol
Kinetic Energy: 47.2896868288517 kJ/mol
Temperature: 236.9850835057907 K
Total Energy: -2899485.696733415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 794 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899537.325191253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.325191253 kJ/mol
Kinetic Energy: 50.65761536359787 kJ/mol
Temperature: 253.86294585952066 K
Total Energy: -2899486.6675758893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 796 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899533.2645590655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2645590655 kJ/mol
Kinetic Energy: 47.46344070136547 kJ/mol
Temperature: 237.85582464933339 K
Total Energy: -2899485.801118364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 798 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899527.998219007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.998219007 kJ/mol
Kinetic Energy: 42.09695127606392 kJ/mol
Temperature: 210.96247792046242 K
Total Energy: -2899485.901267731 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 800 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899527.5112580224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5112580224 kJ/mol
Kinetic Energy: 42.55411709845066 kJ/mol
Temperature: 213.2534950081082 K
Total Energy: -2899484.957140924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 802 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899531.0426484137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0426484137 kJ/mol
Kinetic Energy: 45.30649645626545 kJ/mol
Temperature: 227.04662614708195 K
Total Energy: -2899485.7361519574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 804 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899533.045555796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.045555796 kJ/mol
Kinetic Energy: 48.46417561173439 kJ/mol
Temperature: 242.87085566781428 K
Total Energy: -2899484.5813801843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 806 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899528.3938079285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3938079285 kJ/mol
Kinetic Energy: 44.42733357846737 kJ/mol
Temperature: 222.6408349062938 K
Total Energy: -2899483.96647435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 808 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899519.297670474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.297670474 kJ/mol
Kinetic Energy: 36.00158055126667 kJ/mol
Temperature: 180.41645325671854 K
Total Energy: -2899483.2960899225 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 810 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899516.3280231366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3280231366 kJ/mol
Kinetic Energy: 32.616585582494736 kJ/mol
Temperature: 163.45306506080274 K
Total Energy: -2899483.711437554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 812 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899523.3998505776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3998505776 kJ/mol
Kinetic Energy: 40.331871062517166 kJ/mol
Temperature: 202.117046498688 K
Total Energy: -2899483.067979515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 814 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899529.015999743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.015999743 kJ/mol
Kinetic Energy: 45.49259424209595 kJ/mol
Temperature: 227.97922693750158 K
Total Energy: -2899483.5234055007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.8979444965182181 kJ/mol
Step: 816 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899525.6336624594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6336624594 kJ/mol
Kinetic Energy: 43.202723264694214 kJ/mol
Temperature: 216.50388630433093 K
Total Energy: -2899482.4309391947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 818 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899518.139206878 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.139206878 kJ/mol
Kinetic Energy: 36.50133550167084 kJ/mol
Temperature: 182.92089929127565 K
Total Energy: -2899481.6378713762 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 820 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899515.0562203173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.0562203173 kJ/mol
Kinetic Energy: 33.03071355819702 kJ/mol
Temperature: 165.5284045160857 K
Total Energy: -2899482.025506759 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 822 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899518.183322249 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.183322249 kJ/mol
Kinetic Energy: 36.39980900287628 kJ/mol
Temperature: 182.41211466172297 K
Total Energy: -2899481.783513246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 824 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899522.040668603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.040668603 kJ/mol
Kinetic Energy: 40.0913969874382 kJ/mol
Temperature: 200.91194719300185 K
Total Energy: -2899481.9492716156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 826 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899520.016328034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.016328034 kJ/mol
Kinetic Energy: 39.89770473539829 kJ/mol
Temperature: 199.9412878885698 K
Total Energy: -2899480.1186232986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 828 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899512.301114448 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.301114448 kJ/mol
Kinetic Energy: 32.54514655470848 kJ/mol
Temperature: 163.0950592227271 K
Total Energy: -2899479.755967893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 830 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899508.858010913 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.858010913 kJ/mol
Kinetic Energy: 28.797330901026726 kJ/mol
Temperature: 144.31345026713132 K
Total Energy: -2899480.0606800118 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 832 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899516.6313578757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6313578757 kJ/mol
Kinetic Energy: 36.80432587862015 kJ/mol
Temperature: 184.439289549233 K
Total Energy: -2899479.827031997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 834 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899526.238800159 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.238800159 kJ/mol
Kinetic Energy: 45.28872898221016 kJ/mol
Temperature: 226.95758714925736 K
Total Energy: -2899480.950071177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 836 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899526.1217493946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1217493946 kJ/mol
Kinetic Energy: 45.499573081731796 kJ/mol
Temperature: 228.01420033243778 K
Total Energy: -2899480.622176313 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 838 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899518.8616552507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8616552507 kJ/mol
Kinetic Energy: 39.27881656587124 kJ/mol
Temperature: 196.83982381952393 K
Total Energy: -2899479.582838685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 840 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899514.498357748 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.498357748 kJ/mol
Kinetic Energy: 34.80073620378971 kJ/mol
Temperature: 174.39860418543523 K
Total Energy: -2899479.6976215444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 842 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899517.2832004256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.2832004256 kJ/mol
Kinetic Energy: 36.95455142855644 kJ/mol
Temperature: 185.19212207750078 K
Total Energy: -2899480.328648997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 844 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899523.328991422 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.328991422 kJ/mol
Kinetic Energy: 42.6901970282197 kJ/mol
Temperature: 213.93543890924863 K
Total Energy: -2899480.6387943937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 846 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899524.4543603663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4543603663 kJ/mol
Kinetic Energy: 44.1802177131176 kJ/mol
Temperature: 221.40245127737555 K
Total Energy: -2899480.274142653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 848 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899516.714339829 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.714339829 kJ/mol
Kinetic Energy: 35.909508258104324 kJ/mol
Temperature: 179.95504694285106 K
Total Energy: -2899480.804831571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 850 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899507.02092558 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.02092558 kJ/mol
Kinetic Energy: 25.5178981423378 kJ/mol
Temperature: 127.87907105497378 K
Total Energy: -2899481.5030274377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 852 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899508.654895825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.654895825 kJ/mol
Kinetic Energy: 27.668422289192677 kJ/mol
Temperature: 138.65609620991066 K
Total Energy: -2899480.9864735357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 854 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899519.1837244066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1837244066 kJ/mol
Kinetic Energy: 38.670090317726135 kJ/mol
Temperature: 193.78928467616 K
Total Energy: -2899480.513634089 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.307712305393348 kJ/mol
Step: 856 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899524.256092381 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.256092381 kJ/mol
Kinetic Energy: 44.129585683345795 kJ/mol
Temperature: 221.14871654982355 K
Total Energy: -2899480.126506698 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 858 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899520.225643091 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.225643091 kJ/mol
Kinetic Energy: 40.645244002342224 kJ/mol
Temperature: 203.68746739366395 K
Total Energy: -2899479.5803990886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 860 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899515.0851743612 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.0851743612 kJ/mol
Kinetic Energy: 36.105101585388184 kJ/mol
Temperature: 180.93523319714575 K
Total Energy: -2899478.980072776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 862 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899516.165275096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.165275096 kJ/mol
Kinetic Energy: 38.14309173822403 kJ/mol
Temperature: 191.14831133195628 K
Total Energy: -2899478.0221833577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 864 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899522.8557009725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8557009725 kJ/mol
Kinetic Energy: 45.16104882955551 kJ/mol
Temperature: 226.31773745542446 K
Total Energy: -2899477.694652143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 866 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899527.9635834233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9635834233 kJ/mol
Kinetic Energy: 50.181420877575874 kJ/mol
Temperature: 251.47656951401126 K
Total Energy: -2899477.7821625457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 868 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899524.2303145663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2303145663 kJ/mol
Kinetic Energy: 46.84705889225006 kJ/mol
Temperature: 234.76692082484146 K
Total Energy: -2899477.383255674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 870 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899513.672793571 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.672793571 kJ/mol
Kinetic Energy: 36.25849837064743 kJ/mol
Temperature: 181.7039578896088 K
Total Energy: -2899477.4142952003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 872 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899508.94796214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.94796214 kJ/mol
Kinetic Energy: 31.794069558382034 kJ/mol
Temperature: 159.33115092411882 K
Total Energy: -2899477.153892582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 874 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899514.1415042127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.1415042127 kJ/mol
Kinetic Energy: 36.7322793006897 kJ/mol
Temperature: 184.0782390658803 K
Total Energy: -2899477.409224912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 876 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899518.418162814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.418162814 kJ/mol
Kinetic Energy: 41.354243606328964 kJ/mol
Temperature: 207.24051123099085 K
Total Energy: -2899477.0639192075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 878 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899514.1551028583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.1551028583 kJ/mol
Kinetic Energy: 37.73603954911232 kJ/mol
Temperature: 189.1084311065495 K
Total Energy: -2899476.419063309 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 880 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899506.958141372 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.958141372 kJ/mol
Kinetic Energy: 30.551948815584183 kJ/mol
Temperature: 153.1064514664639 K
Total Energy: -2899476.4061925565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 882 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899505.2504102387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899505.2504102387 kJ/mol
Kinetic Energy: 29.12419056892395 kJ/mol
Temperature: 145.9514578515681 K
Total Energy: -2899476.12621967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 884 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899510.6256502448 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.6256502448 kJ/mol
Kinetic Energy: 33.741394340991974 kJ/mol
Temperature: 169.0898733256839 K
Total Energy: -2899476.884255904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 886 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899517.5719614523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.5719614523 kJ/mol
Kinetic Energy: 41.66565191745758 kJ/mol
Temperature: 208.80108668762904 K
Total Energy: -2899475.906309535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 888 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899519.050234518 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.050234518 kJ/mol
Kinetic Energy: 43.696218848228455 kJ/mol
Temperature: 218.97696447244957 K
Total Energy: -2899475.35401567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 890 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899512.650362153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.650362153 kJ/mol
Kinetic Energy: 37.81481897830963 kJ/mol
Temperature: 189.50322225148625 K
Total Energy: -2899474.8355431748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 892 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899507.83529301 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.83529301 kJ/mol
Kinetic Energy: 33.67559403181076 kJ/mol
Temperature: 168.76012506952705 K
Total Energy: -2899474.159698978 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 894 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899514.8571295957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.8571295957 kJ/mol
Kinetic Energy: 40.4776474237442 kJ/mol
Temperature: 202.84758259345196 K
Total Energy: -2899474.379482172 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 896 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899526.598567027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.598567027 kJ/mol
Kinetic Energy: 51.66532248258591 kJ/mol
Temperature: 258.9129170426045 K
Total Energy: -2899474.9332445445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 898 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899529.6439283434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6439283434 kJ/mol
Kinetic Energy: 55.50929993391037 kJ/mol
Temperature: 278.17642624268484 K
Total Energy: -2899474.1346284095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 900 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899524.3312906977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3312906977 kJ/mol
Kinetic Energy: 49.669140331447124 kJ/mol
Temperature: 248.90935335878297 K
Total Energy: -2899474.662150366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 902 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899519.6704572765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.6704572765 kJ/mol
Kinetic Energy: 44.654947996139526 kJ/mol
Temperature: 223.78148999192334 K
Total Energy: -2899475.0155092804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 904 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899521.2355774385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2355774385 kJ/mol
Kinetic Energy: 45.79608342051506 kJ/mol
Temperature: 229.50011686327028 K
Total Energy: -2899475.439494018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 906 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899527.7582410923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7582410923 kJ/mol
Kinetic Energy: 51.58019959926605 kJ/mol
Temperature: 258.4863366407334 K
Total Energy: -2899476.178041493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.10871273299539184 kJ/mol
Step: 908 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899531.851564216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.851564216 kJ/mol
Kinetic Energy: 55.79849027842283 kJ/mol
Temperature: 279.6256597339403 K
Total Energy: -2899476.0530739375 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 910 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899526.027827131 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.027827131 kJ/mol
Kinetic Energy: 48.87654489278793 kJ/mol
Temperature: 244.93738169196365 K
Total Energy: -2899477.1512822383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 912 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899513.4966216385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.4966216385 kJ/mol
Kinetic Energy: 37.616144597530365 kJ/mol
Temperature: 188.50759576552886 K
Total Energy: -2899475.880477041 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 914 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899508.650617377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.650617377 kJ/mol
Kinetic Energy: 32.94466885924339 kJ/mol
Temperature: 165.09720457516505 K
Total Energy: -2899475.7059485177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 916 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899514.7340419367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.7340419367 kJ/mol
Kinetic Energy: 39.02712571620941 kJ/mol
Temperature: 195.5785133515434 K
Total Energy: -2899475.7069162205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 918 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899517.3657049 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.3657049 kJ/mol
Kinetic Energy: 41.76822420954704 kJ/mol
Temperature: 209.3151121514511 K
Total Energy: -2899475.5974806906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 920 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899509.6644567666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.6644567666 kJ/mol
Kinetic Energy: 34.66786667704582 kJ/mol
Temperature: 173.73274873148108 K
Total Energy: -2899474.9965900895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 922 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899499.9381394647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899499.9381394647 kJ/mol
Kinetic Energy: 24.99616351723671 kJ/mol
Temperature: 125.26447721879704 K
Total Energy: -2899474.9419759475 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 924 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899498.1335351923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899498.1335351923 kJ/mol
Kinetic Energy: 23.930434606969357 kJ/mol
Temperature: 119.92373864067318 K
Total Energy: -2899474.2031005854 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 926 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899505.571708528 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899505.571708528 kJ/mol
Kinetic Energy: 31.341818153858185 kJ/mol
Temperature: 157.0647616952245 K
Total Energy: -2899474.229890374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 928 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899515.35836592 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.35836592 kJ/mol
Kinetic Energy: 41.099575728178024 kJ/mol
Temperature: 205.96428183686803 K
Total Energy: -2899474.2587901917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 930 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899518.3296784307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.3296784307 kJ/mol
Kinetic Energy: 44.24025509506464 kJ/mol
Temperature: 221.70331949893264 K
Total Energy: -2899474.0894233356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 932 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899513.0993827423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.0993827423 kJ/mol
Kinetic Energy: 38.93097798526287 kJ/mol
Temperature: 195.09668360017028 K
Total Energy: -2899474.168404757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 934 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899512.4031068636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.4031068636 kJ/mol
Kinetic Energy: 38.17016015201807 kJ/mol
Temperature: 191.28396057671793 K
Total Energy: -2899474.2329467116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 936 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899524.3785531707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3785531707 kJ/mol
Kinetic Energy: 49.30322781205177 kJ/mol
Temperature: 247.07563834014564 K
Total Energy: -2899475.0753253587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 938 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899534.8353752526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8353752526 kJ/mol
Kinetic Energy: 59.11205057799816 kJ/mol
Temperature: 296.23106393419056 K
Total Energy: -2899475.7233246746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 940 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899532.2262809905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2262809905 kJ/mol
Kinetic Energy: 56.042018458247185 kJ/mol
Temperature: 280.8460642217213 K
Total Energy: -2899476.1842625323 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 942 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899522.4887537155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4887537155 kJ/mol
Kinetic Energy: 47.574468821287155 kJ/mol
Temperature: 238.41222521012284 K
Total Energy: -2899474.9142848942 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 944 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899516.349741398 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.349741398 kJ/mol
Kinetic Energy: 41.07098937034607 kJ/mol
Temperature: 205.8210256460954 K
Total Energy: -2899475.2787520275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 946 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899518.355454355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.355454355 kJ/mol
Kinetic Energy: 43.03290703892708 kJ/mol
Temperature: 215.6528780794359 K
Total Energy: -2899475.322547316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 948 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899524.9131888933 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9131888933 kJ/mol
Kinetic Energy: 49.48041753470898 kJ/mol
Temperature: 247.96359772486852 K
Total Energy: -2899475.4327713586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 950 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899527.5847938317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5847938317 kJ/mol
Kinetic Energy: 51.51963388174772 kJ/mol
Temperature: 258.18282074570084 K
Total Energy: -2899476.06515995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 952 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899520.4771856274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4771856274 kJ/mol
Kinetic Energy: 44.22245539724827 kJ/mol
Temperature: 221.6141190166233 K
Total Energy: -2899476.25473023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 954 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899511.0470218076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.0470218076 kJ/mol
Kinetic Energy: 34.793105751276016 kJ/mol
Temperature: 174.36036533152424 K
Total Energy: -2899476.2539160564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 956 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899514.271450731 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.271450731 kJ/mol
Kinetic Energy: 37.92299363017082 kJ/mol
Temperature: 190.04532309045595 K
Total Energy: -2899476.348457101 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 958 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899525.658526844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.658526844 kJ/mol
Kinetic Energy: 48.075451493263245 kJ/mol
Temperature: 240.9228237848796 K
Total Energy: -2899477.5830753506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 960 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899529.015751193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.015751193 kJ/mol
Kinetic Energy: 51.38938483595848 kJ/mol
Temperature: 257.53009743407 K
Total Energy: -2899477.626366357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 962 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899522.2747952007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2747952007 kJ/mol
Kinetic Energy: 44.62924572825432 kJ/mol
Temperature: 223.6526869799028 K
Total Energy: -2899477.6455494724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 964 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899514.5541069712 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.5541069712 kJ/mol
Kinetic Energy: 35.93099185824394 kJ/mol
Temperature: 180.06270874216725 K
Total Energy: -2899478.623115113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 966 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899513.101288526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.101288526 kJ/mol
Kinetic Energy: 35.24759501218796 kJ/mol
Temperature: 176.63796923783704 K
Total Energy: -2899477.8536935137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 968 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899517.910476772 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.910476772 kJ/mol
Kinetic Energy: 39.764324992895126 kJ/mol
Temperature: 199.27287556582613 K
Total Energy: -2899478.146151779 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 970 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899522.656551306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.656551306 kJ/mol
Kinetic Energy: 44.694600746035576 kJ/mol
Temperature: 223.9802037258366 K
Total Energy: -2899477.96195056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 972 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899520.2675987417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2675987417 kJ/mol
Kinetic Energy: 41.97452211380005 kJ/mol
Temperature: 210.3489427674881 K
Total Energy: -2899478.293076628 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 974 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899512.3191908915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.3191908915 kJ/mol
Kinetic Energy: 34.83313202857971 kJ/mol
Temperature: 174.56095094131211 K
Total Energy: -2899477.486058863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 976 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899512.152364654 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.152364654 kJ/mol
Kinetic Energy: 34.96551628410816 kJ/mol
Temperature: 175.22437453226982 K
Total Energy: -2899477.18684837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.3094486801409984 kJ/mol
Step: 978 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899523.1265173964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1265173964 kJ/mol
Kinetic Energy: 45.01364812254906 kJ/mol
Temperature: 225.57906119848158 K
Total Energy: -2899478.112869274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 980 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899531.352444261 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.352444261 kJ/mol
Kinetic Energy: 53.528090476989746 kJ/mol
Temperature: 268.24789594198637 K
Total Energy: -2899477.824353784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 982 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899529.4411677145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4411677145 kJ/mol
Kinetic Energy: 51.357864677906036 kJ/mol
Temperature: 257.37213894905807 K
Total Energy: -2899478.0833030366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 984 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899523.1483091633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1483091633 kJ/mol
Kinetic Energy: 46.218967735767365 kJ/mol
Temperature: 231.61933738435465 K
Total Energy: -2899476.9293414275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 986 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899520.4016374364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4016374364 kJ/mol
Kinetic Energy: 43.48064994812012 kJ/mol
Temperature: 217.89667366869958 K
Total Energy: -2899476.9209874882 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 988 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899523.8727586125 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8727586125 kJ/mol
Kinetic Energy: 46.471021592617035 kJ/mol
Temperature: 232.88246700772598 K
Total Energy: -2899477.40173702 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 990 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899549.7791164573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899549.7791164573 kJ/mol
Kinetic Energy: 72.25954166054726 kJ/mol
Temperature: 362.117718742583 K
Total Energy: -2899477.519574797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 992 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899540.4550973326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4550973326 kJ/mol
Kinetic Energy: 64.18428565561771 kJ/mol
Temperature: 321.6497996890084 K
Total Energy: -2899476.270811677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 994 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899527.0523941894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0523941894 kJ/mol
Kinetic Energy: 50.7535280585289 kJ/mol
Temperature: 254.34359776359773 K
Total Energy: -2899476.298866131 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 996 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899516.1352086407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.1352086407 kJ/mol
Kinetic Energy: 40.19963418599218 kJ/mol
Temperature: 201.45436147522327 K
Total Energy: -2899475.9355744547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 998 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899510.160947239 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.160947239 kJ/mol
Kinetic Energy: 34.82006534934044 kJ/mol
Temperature: 174.49546926278313 K
Total Energy: -2899475.3408818897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1000 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899506.742898473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.742898473 kJ/mol
Kinetic Energy: 31.295426338911057 kJ/mol
Temperature: 156.83227616029126 K
Total Energy: -2899475.447472134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1002 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899501.1964239045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899501.1964239045 kJ/mol
Kinetic Energy: 25.978879187256098 kJ/mol
Temperature: 130.1892075509063 K
Total Energy: -2899475.2175447172 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1004 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899495.164199691 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899495.164199691 kJ/mol
Kinetic Energy: 19.82369901239872 kJ/mol
Temperature: 99.34345691163983 K
Total Energy: -2899475.3405006784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1006 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899495.873982511 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899495.873982511 kJ/mol
Kinetic Energy: 20.08448088914156 kJ/mol
Temperature: 100.6503256811533 K
Total Energy: -2899475.789501622 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1008 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899504.9633954517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.9633954517 kJ/mol
Kinetic Energy: 28.528293162584305 kJ/mol
Temperature: 142.9652085005547 K
Total Energy: -2899476.435102289 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1010 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899514.498314284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.498314284 kJ/mol
Kinetic Energy: 37.09248059988022 kJ/mol
Temperature: 185.88333317184254 K
Total Energy: -2899477.405833684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1012 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899518.395419053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.395419053 kJ/mol
Kinetic Energy: 40.46130833029747 kJ/mol
Temperature: 202.7657017081144 K
Total Energy: -2899477.9341107225 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1014 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899517.8547130907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.8547130907 kJ/mol
Kinetic Energy: 40.36977879703045 kJ/mol
Temperature: 202.30701535303163 K
Total Energy: -2899477.4849342937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1016 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899517.547888047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.547888047 kJ/mol
Kinetic Energy: 40.64329108595848 kJ/mol
Temperature: 203.6776806498025 K
Total Energy: -2899476.904596961 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1018 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899519.904985516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.904985516 kJ/mol
Kinetic Energy: 42.78479290008545 kJ/mol
Temperature: 214.4094917545242 K
Total Energy: -2899477.120192616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1020 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899522.6617422486 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6617422486 kJ/mol
Kinetic Energy: 45.634474486112595 kJ/mol
Temperature: 228.69023823258152 K
Total Energy: -2899477.0272677625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1022 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899521.6753674513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6753674513 kJ/mol
Kinetic Energy: 44.04709982872009 kJ/mol
Temperature: 220.73535121675917 K
Total Energy: -2899477.6282676226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1024 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899516.7359780143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.7359780143 kJ/mol
Kinetic Energy: 39.861706137657166 kJ/mol
Temperature: 199.7608863832131 K
Total Energy: -2899476.8742718766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1026 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899513.94006152 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.94006152 kJ/mol
Kinetic Energy: 37.09203580021858 kJ/mol
Temperature: 185.8811041258914 K
Total Energy: -2899476.8480257196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1028 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899517.6556164464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6556164464 kJ/mol
Kinetic Energy: 40.667191457003355 kJ/mol
Temperature: 203.7974537294676 K
Total Energy: -2899476.9884249894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1030 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899523.790001085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.790001085 kJ/mol
Kinetic Energy: 47.05927291512489 kJ/mol
Temperature: 235.83039917085173 K
Total Energy: -2899476.73072817 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1032 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899525.87741303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.87741303 kJ/mol
Kinetic Energy: 50.62648656964302 kJ/mol
Temperature: 253.7069486362461 K
Total Energy: -2899475.25092646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1034 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899523.5294408756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5294408756 kJ/mol
Kinetic Energy: 48.544537618756294 kJ/mol
Temperature: 243.2735776611678 K
Total Energy: -2899474.984903257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1036 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899521.4528013896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4528013896 kJ/mol
Kinetic Energy: 45.682477466762066 kJ/mol
Temperature: 228.93079787973912 K
Total Energy: -2899475.770323923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1038 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899522.805465317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.805465317 kJ/mol
Kinetic Energy: 46.888623256236315 kJ/mol
Temperature: 234.97521432244477 K
Total Energy: -2899475.9168420606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1040 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899526.0752659994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0752659994 kJ/mol
Kinetic Energy: 50.48863812536001 kJ/mol
Temperature: 253.01614209320886 K
Total Energy: -2899475.586627874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1042 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899525.818068968 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.818068968 kJ/mol
Kinetic Energy: 50.85484355688095 kJ/mol
Temperature: 254.85132499647807 K
Total Energy: -2899474.9632254113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1044 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899519.1995682726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1995682726 kJ/mol
Kinetic Energy: 44.098443776369095 kJ/mol
Temperature: 220.9926536126315 K
Total Energy: -2899475.101124496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1046 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899510.858245525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.858245525 kJ/mol
Kinetic Energy: 36.33968645334244 kJ/mol
Temperature: 182.1108196357393 K
Total Energy: -2899474.5185590717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1048 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899507.9097257084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.9097257084 kJ/mol
Kinetic Energy: 33.79244518280029 kJ/mol
Temperature: 169.34570686615058 K
Total Energy: -2899474.1172805256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1050 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899509.4078189796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.4078189796 kJ/mol
Kinetic Energy: 34.431946367025375 kJ/mol
Temperature: 172.5504699277907 K
Total Energy: -2899474.9758726126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1052 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899508.8230042546 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.8230042546 kJ/mol
Kinetic Energy: 34.506605476140976 kJ/mol
Temperature: 172.92461271440425 K
Total Energy: -2899474.3163987785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1054 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899504.4352003895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.4352003895 kJ/mol
Kinetic Energy: 30.38955268263817 kJ/mol
Temperature: 152.29262790982855 K
Total Energy: -2899474.045647707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1056 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899500.6761390953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899500.6761390953 kJ/mol
Kinetic Energy: 26.682873502373695 kJ/mol
Temperature: 133.71716814323483 K
Total Energy: -2899473.993265593 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 3.4276459546207834 kJ/mol
Step: 1058 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899502.0489691696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899502.0489691696 kJ/mol
Kinetic Energy: 27.95687047019601 kJ/mol
Temperature: 140.1016104614549 K
Total Energy: -2899474.0920986994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1060 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899509.1912831455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.1912831455 kJ/mol
Kinetic Energy: 35.63017359375954 kJ/mol
Temperature: 178.55520369594203 K
Total Energy: -2899473.5611095517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1062 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899517.048350315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.048350315 kJ/mol
Kinetic Energy: 43.707156270742416 kJ/mol
Temperature: 219.03177570427673 K
Total Energy: -2899473.3411940443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1064 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899519.799511581 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.799511581 kJ/mol
Kinetic Energy: 46.14780995249748 kJ/mol
Temperature: 231.2627409604593 K
Total Energy: -2899473.6517016287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1066 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899518.3146723923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.3146723923 kJ/mol
Kinetic Energy: 45.5963631272316 kJ/mol
Temperature: 228.49924894564418 K
Total Energy: -2899472.718309265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1068 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899519.4919251376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4919251376 kJ/mol
Kinetic Energy: 46.513686776161194 kJ/mol
Temperature: 233.09627709535874 K
Total Energy: -2899472.9782383614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1070 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899525.0925777815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0925777815 kJ/mol
Kinetic Energy: 51.787395507097244 kJ/mol
Temperature: 259.5246674653198 K
Total Energy: -2899473.3051822744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1072 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899527.7803640044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7803640044 kJ/mol
Kinetic Energy: 54.03428742289543 kJ/mol
Temperature: 270.7846250586327 K
Total Energy: -2899473.7460765815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 2.5221087641769033 kJ/mol
Step: 1074 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899523.0944853793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0944853793 kJ/mol
Kinetic Energy: 49.64575523138046 kJ/mol
Temperature: 248.79216248136933 K
Total Energy: -2899473.448730148 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1076 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899514.7216476114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.7216476114 kJ/mol
Kinetic Energy: 41.650755167007446 kJ/mol
Temperature: 208.72643388516565 K
Total Energy: -2899473.0708924443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1078 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899509.177535846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.177535846 kJ/mol
Kinetic Energy: 35.74600100517273 kJ/mol
Temperature: 179.13565517715733 K
Total Energy: -2899473.4315348407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1080 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899509.1999381552 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.1999381552 kJ/mol
Kinetic Energy: 35.72950103878975 kJ/mol
Temperature: 179.05296810153206 K
Total Energy: -2899473.4704371165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1082 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899511.847535591 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.847535591 kJ/mol
Kinetic Energy: 37.905908182263374 kJ/mol
Temperature: 189.95970196308977 K
Total Energy: -2899473.941627409 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1084 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899512.072580839 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.072580839 kJ/mol
Kinetic Energy: 38.15222804993391 kJ/mol
Temperature: 191.19409657052927 K
Total Energy: -2899473.920352789 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1086 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899508.9756663796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.9756663796 kJ/mol
Kinetic Energy: 35.20713184773922 kJ/mol
Temperature: 176.43519423447327 K
Total Energy: -2899473.768534532 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1088 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899508.6800550367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.6800550367 kJ/mol
Kinetic Energy: 34.75775307416916 kJ/mol
Temperature: 174.18320075932814 K
Total Energy: -2899473.9223019625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1090 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899516.2802270027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.2802270027 kJ/mol
Kinetic Energy: 42.263928949832916 kJ/mol
Temperature: 211.79926117311882 K
Total Energy: -2899474.016298053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1092 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899525.4389703874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4389703874 kJ/mol
Kinetic Energy: 50.9565789103508 kJ/mol
Temperature: 255.36115626951653 K
Total Energy: -2899474.482391477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1094 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899527.8765180004 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8765180004 kJ/mol
Kinetic Energy: 52.93969988822937 kJ/mol
Temperature: 265.29926586718693 K
Total Energy: -2899474.936818112 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1096 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899524.151985796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.151985796 kJ/mol
Kinetic Energy: 48.96093487739563 kJ/mol
Temperature: 245.36028928324646 K
Total Energy: -2899475.191050919 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1098 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899520.3776530307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3776530307 kJ/mol
Kinetic Energy: 44.941859010607004 kJ/mol
Temperature: 225.21930096682757 K
Total Energy: -2899475.43579402 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1100 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899520.3791574114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3791574114 kJ/mol
Kinetic Energy: 45.370937099680305 kJ/mol
Temperature: 227.3695606447475 K
Total Energy: -2899475.0082203117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1102 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899522.0661052014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0661052014 kJ/mol
Kinetic Energy: 47.44007972255349 kJ/mol
Temperature: 237.7387546519242 K
Total Energy: -2899474.626025479 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1104 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899519.899913382 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.899913382 kJ/mol
Kinetic Energy: 45.8398602604866 kJ/mol
Temperature: 229.71949784825802 K
Total Energy: -2899474.0600531213 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1106 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899511.8268279345 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.8268279345 kJ/mol
Kinetic Energy: 37.70355788618326 kJ/mol
Temperature: 188.94565418587527 K
Total Energy: -2899474.1232700483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1108 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899504.089447629 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.089447629 kJ/mol
Kinetic Energy: 31.01135521195829 kJ/mol
Temperature: 155.40869685036415 K
Total Energy: -2899473.078092417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1110 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899504.126905012 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.126905012 kJ/mol
Kinetic Energy: 31.638921588659286 kJ/mol
Temperature: 158.55365043667496 K
Total Energy: -2899472.4879834233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1112 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899510.4313075994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.4313075994 kJ/mol
Kinetic Energy: 37.21249774098396 kJ/mol
Temperature: 186.4847808470943 K
Total Energy: -2899473.2188098584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1114 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899514.9895199765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.9895199765 kJ/mol
Kinetic Energy: 41.689666390419006 kJ/mol
Temperature: 208.9214315717199 K
Total Energy: -2899473.299853586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1116 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899515.2402476375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.2402476375 kJ/mol
Kinetic Energy: 41.91627576947212 kJ/mol
Temperature: 210.05705005894856 K
Total Energy: -2899473.323971868 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1118 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899515.331332541 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.331332541 kJ/mol
Kinetic Energy: 41.90963792800903 kJ/mol
Temperature: 210.02378552456665 K
Total Energy: -2899473.421694613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1120 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899519.320371806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.320371806 kJ/mol
Kinetic Energy: 45.872282296419144 kJ/mol
Temperature: 229.88197595729497 K
Total Energy: -2899473.4480895097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1122 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899526.763630909 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.763630909 kJ/mol
Kinetic Energy: 52.078706845641136 kJ/mol
Temperature: 260.98452999604154 K
Total Energy: -2899474.6849240633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1124 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899532.163152717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.163152717 kJ/mol
Kinetic Energy: 56.90914639830589 kJ/mol
Temperature: 285.19154419981334 K
Total Energy: -2899475.2540063187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1126 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899530.7827998996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7827998996 kJ/mol
Kinetic Energy: 54.31913635134697 kJ/mol
Temperature: 272.2121022026437 K
Total Energy: -2899476.463663548 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1128 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899524.166176279 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.166176279 kJ/mol
Kinetic Energy: 47.35747545957565 kJ/mol
Temperature: 237.32479593338616 K
Total Energy: -2899476.8087008195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1130 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899519.7410117104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7410117104 kJ/mol
Kinetic Energy: 42.88806390762329 kJ/mol
Temperature: 214.92701872469968 K
Total Energy: -2899476.8529478027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1132 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899520.032504555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.032504555 kJ/mol
Kinetic Energy: 43.48058304190636 kJ/mol
Temperature: 217.8963383783706 K
Total Energy: -2899476.551921513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1134 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899520.169254631 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.169254631 kJ/mol
Kinetic Energy: 43.246307253837585 kJ/mol
Temperature: 216.72230084668217 K
Total Energy: -2899476.922947377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1136 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899515.6466643526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.6466643526 kJ/mol
Kinetic Energy: 38.76524716615677 kJ/mol
Temperature: 194.26614877029317 K
Total Energy: -2899476.8814171865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1138 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899509.660009052 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.660009052 kJ/mol
Kinetic Energy: 31.982214480638504 kJ/mol
Temperature: 160.27401062783198 K
Total Energy: -2899477.6777945715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1140 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 68.72037091851234 kJ/mol
Temperature: 344.3817020741309 K
Total Energy: -2899482.2691446487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1142 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899547.686136109 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.686136109 kJ/mol
Kinetic Energy: 56.759520314633846 kJ/mol
Temperature: 284.44171580568593 K
Total Energy: -2899490.926615794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1144 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899539.0400688555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.0400688555 kJ/mol
Kinetic Energy: 48.08812506496906 kJ/mol
Temperature: 240.98633546470717 K
Total Energy: -2899490.9519437905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1146 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899532.473392831 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.473392831 kJ/mol
Kinetic Energy: 42.35824337601662 kJ/mol
Temperature: 212.27190359610285 K
Total Energy: -2899490.115149455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1148 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899530.22872023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.22872023 kJ/mol
Kinetic Energy: 40.0148551762104 kJ/mol
Temperature: 200.52836953068504 K
Total Energy: -2899490.213865054 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1150 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899529.015385784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.015385784 kJ/mol
Kinetic Energy: 37.87966097891331 kJ/mol
Temperature: 189.82816808974817 K
Total Energy: -2899491.1357248053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1152 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899525.067728646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.067728646 kJ/mol
Kinetic Energy: 34.42449090257287 kJ/mol
Temperature: 172.51310799997236 K
Total Energy: -2899490.6432377435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1154 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899518.791571704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.791571704 kJ/mol
Kinetic Energy: 27.347070693969727 kJ/mol
Temperature: 137.04569149515228 K
Total Energy: -2899491.4445010102 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1156 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899515.8831506907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.8831506907 kJ/mol
Kinetic Energy: 24.710097461938858 kJ/mol
Temperature: 123.83090062844474 K
Total Energy: -2899491.1730532288 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1158 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899520.6466912655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6466912655 kJ/mol
Kinetic Energy: 29.671946324408054 kJ/mol
Temperature: 148.69645263074645 K
Total Energy: -2899490.974744941 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1160 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899528.014236524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.014236524 kJ/mol
Kinetic Energy: 36.24038068950176 kJ/mol
Temperature: 181.61316388213785 K
Total Energy: -2899491.7738558343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1162 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899530.122730663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.122730663 kJ/mol
Kinetic Energy: 37.89750051498413 kJ/mol
Temperature: 189.91756821541932 K
Total Energy: -2899492.225230148 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1164 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899527.2259332333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2259332333 kJ/mol
Kinetic Energy: 35.33960631489754 kJ/mol
Temperature: 177.09906990731332 K
Total Energy: -2899491.8863269184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1166 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899525.7742389296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7742389296 kJ/mol
Kinetic Energy: 34.16155490279198 kJ/mol
Temperature: 171.19544417000728 K
Total Energy: -2899491.612684027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1168 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899528.408259226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.408259226 kJ/mol
Kinetic Energy: 36.4825733602047 kJ/mol
Temperature: 182.8268756687849 K
Total Energy: -2899491.925685866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1170 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899531.6863526944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6863526944 kJ/mol
Kinetic Energy: 39.33476132154465 kJ/mol
Temperature: 197.12018246607104 K
Total Energy: -2899492.351591373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1172 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899530.9884383837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9884383837 kJ/mol
Kinetic Energy: 38.54950416088104 kJ/mol
Temperature: 193.1849854649387 K
Total Energy: -2899492.438934223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1174 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899526.14727215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.14727215 kJ/mol
Kinetic Energy: 33.60351103544235 kJ/mol
Temperature: 168.39889208070352 K
Total Energy: -2899492.5437611146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1176 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899521.981856372 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.981856372 kJ/mol
Kinetic Energy: 29.10107098147273 kJ/mol
Temperature: 145.83559755030248 K
Total Energy: -2899492.8807853907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1178 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899523.6028676406 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6028676406 kJ/mol
Kinetic Energy: 30.871857196092606 kJ/mol
Temperature: 154.7096237298661 K
Total Energy: -2899492.7310104445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1180 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899529.070435743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.070435743 kJ/mol
Kinetic Energy: 36.783494889736176 kJ/mol
Temperature: 184.33489821211032 K
Total Energy: -2899492.286940853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1182 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899530.9428164884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9428164884 kJ/mol
Kinetic Energy: 38.81948643922806 kJ/mol
Temperature: 194.5379606497969 K
Total Energy: -2899492.123330049 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1184 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899527.4123412995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4123412995 kJ/mol
Kinetic Energy: 35.152544885873795 kJ/mol
Temperature: 176.16163996538234 K
Total Energy: -2899492.2597964136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1186 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899524.111731346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.111731346 kJ/mol
Kinetic Energy: 32.09800922870636 kJ/mol
Temperature: 160.85429842165283 K
Total Energy: -2899492.0137221175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1188 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899525.517962557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.517962557 kJ/mol
Kinetic Energy: 33.563707768917084 kJ/mol
Temperature: 168.1994240555624 K
Total Energy: -2899491.954254788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1190 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899529.7479423005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7479423005 kJ/mol
Kinetic Energy: 38.89608347415924 kJ/mol
Temperature: 194.9218150573162 K
Total Energy: -2899490.8518588264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1192 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899532.081629217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.081629217 kJ/mol
Kinetic Energy: 41.0907381772995 kJ/mol
Temperature: 205.9199937928276 K
Total Energy: -2899490.99089104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1194 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899530.2980236905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2980236905 kJ/mol
Kinetic Energy: 40.20126760005951 kJ/mol
Temperature: 201.46254708174982 K
Total Energy: -2899490.0967560904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1196 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899526.9391400204 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9391400204 kJ/mol
Kinetic Energy: 36.66595309972763 kJ/mol
Temperature: 183.7458553829326 K
Total Energy: -2899490.2731869207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1198 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899528.0035868245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0035868245 kJ/mol
Kinetic Energy: 38.467886328697205 kJ/mol
Temperature: 192.77597009451236 K
Total Energy: -2899489.535700496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1200 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899534.1388800386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1388800386 kJ/mol
Kinetic Energy: 45.602638483047485 kJ/mol
Temperature: 228.53069693825702 K
Total Energy: -2899488.5362415556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1202 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899538.6137953596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6137953596 kJ/mol
Kinetic Energy: 50.151898086071014 kJ/mol
Temperature: 251.32862052810606 K
Total Energy: -2899488.4618972735 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1204 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899536.17780409 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.17780409 kJ/mol
Kinetic Energy: 48.68022686243057 kJ/mol
Temperature: 243.9535636982791 K
Total Energy: -2899487.4975772277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1206 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899530.809679781 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.809679781 kJ/mol
Kinetic Energy: 42.75485974550247 kJ/mol
Temperature: 214.25948629637617 K
Total Energy: -2899488.0548200356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1208 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899529.2787568416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2787568416 kJ/mol
Kinetic Energy: 41.95053739845753 kJ/mol
Temperature: 210.228747009185 K
Total Energy: -2899487.328219443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1210 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899531.7467557737 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7467557737 kJ/mol
Kinetic Energy: 43.43066495656967 kJ/mol
Temperature: 217.64618147492612 K
Total Energy: -2899488.316090817 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1212 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899533.2799793393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2799793393 kJ/mol
Kinetic Energy: 44.506302654743195 kJ/mol
Temperature: 223.03657643876224 K
Total Energy: -2899488.7736766846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1214 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899530.4883265044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4883265044 kJ/mol
Kinetic Energy: 40.81780548393726 kJ/mol
Temperature: 204.55223305120967 K
Total Energy: -2899489.6705210204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1216 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899525.1168412217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1168412217 kJ/mol
Kinetic Energy: 35.89427445549518 kJ/mol
Temperature: 179.87870505468197 K
Total Energy: -2899489.222566766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1218 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899522.7200865727 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7200865727 kJ/mol
Kinetic Energy: 33.1624870300293 kJ/mol
Temperature: 166.1887672573117 K
Total Energy: -2899489.5575995427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1220 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899526.7972666924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7972666924 kJ/mol
Kinetic Energy: 37.622881315648556 kJ/mol
Temperature: 188.5413558052511 K
Total Energy: -2899489.1743853767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1222 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899532.6967680384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6967680384 kJ/mol
Kinetic Energy: 42.240521647036076 kJ/mol
Temperature: 211.6819590300949 K
Total Energy: -2899490.4562463914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1224 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899533.1003334117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1003334117 kJ/mol
Kinetic Energy: 43.20596167445183 kJ/mol
Temperature: 216.5201151030035 K
Total Energy: -2899489.8943717373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1226 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899528.4571088683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4571088683 kJ/mol
Kinetic Energy: 38.08996516466141 kJ/mol
Temperature: 190.88207557705095 K
Total Energy: -2899490.3671437036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1228 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899525.5185705614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5185705614 kJ/mol
Kinetic Energy: 34.96404975652695 kJ/mol
Temperature: 175.2170252520228 K
Total Energy: -2899490.554520805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1230 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899527.320297386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.320297386 kJ/mol
Kinetic Energy: 35.99772769212723 kJ/mol
Temperature: 180.39714523828735 K
Total Energy: -2899491.322569694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.185442178884061 kJ/mol
Step: 1232 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899530.2385857175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2385857175 kJ/mol
Kinetic Energy: 38.66604793071747 kJ/mol
Temperature: 193.76902686759638 K
Total Energy: -2899491.572537787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1234 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899529.9293046487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9293046487 kJ/mol
Kinetic Energy: 38.52173584699631 kJ/mol
Temperature: 193.0458287771686 K
Total Energy: -2899491.4075688017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1236 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899525.123614648 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.123614648 kJ/mol
Kinetic Energy: 34.32248446717858 kJ/mol
Temperature: 172.00191824103965 K
Total Energy: -2899490.8011301807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1238 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899520.8545307033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8545307033 kJ/mol
Kinetic Energy: 30.905677765607834 kJ/mol
Temperature: 154.87911037755288 K
Total Energy: -2899489.9488529377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1240 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899522.9114032937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9114032937 kJ/mol
Kinetic Energy: 33.17195579409599 kJ/mol
Temperature: 166.23621853038026 K
Total Energy: -2899489.7394474996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1242 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899529.1511957506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1511957506 kJ/mol
Kinetic Energy: 39.2619012594223 kJ/mol
Temperature: 196.75505533023713 K
Total Energy: -2899489.889294491 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1244 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899531.8996758033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8996758033 kJ/mol
Kinetic Energy: 41.90777975320816 kJ/mol
Temperature: 210.01447356375905 K
Total Energy: -2899489.99189605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1246 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899528.705121731 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.705121731 kJ/mol
Kinetic Energy: 38.71460443735123 kJ/mol
Temperature: 194.01236042615847 K
Total Energy: -2899489.9905172936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1248 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899525.4699007734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4699007734 kJ/mol
Kinetic Energy: 35.261680483818054 kJ/mol
Temperature: 176.70855643970535 K
Total Energy: -2899490.2082202896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1250 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899526.50538952 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.50538952 kJ/mol
Kinetic Energy: 36.15974127501249 kJ/mol
Temperature: 181.2090517033924 K
Total Energy: -2899490.345648245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1252 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899529.805502786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.805502786 kJ/mol
Kinetic Energy: 38.62098541855812 kJ/mol
Temperature: 193.54320293169863 K
Total Energy: -2899491.1845173673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1254 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899530.764966918 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.764966918 kJ/mol
Kinetic Energy: 39.62115806341171 kJ/mol
Temperature: 198.55541624194254 K
Total Energy: -2899491.1438088547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1256 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899526.7305054516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7305054516 kJ/mol
Kinetic Energy: 35.93703570961952 kJ/mol
Temperature: 180.0929965854368 K
Total Energy: -2899490.793469742 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1258 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899520.6436564242 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6436564242 kJ/mol
Kinetic Energy: 30.548661917448044 kJ/mol
Temperature: 153.08997967564645 K
Total Energy: -2899490.094994507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1260 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899518.116200423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.116200423 kJ/mol
Kinetic Energy: 28.666922375559807 kJ/mol
Temperature: 143.65992774731652 K
Total Energy: -2899489.4492780473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1262 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899521.2899950207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2899950207 kJ/mol
Kinetic Energy: 32.01047067344189 kJ/mol
Temperature: 160.41561224670716 K
Total Energy: -2899489.2795243473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1264 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899524.6249889764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6249889764 kJ/mol
Kinetic Energy: 35.84458440542221 kJ/mol
Temperature: 179.6296909153292 K
Total Energy: -2899488.780404571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1266 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899522.2212263495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2212263495 kJ/mol
Kinetic Energy: 34.0828398168087 kJ/mol
Temperature: 170.80097547131564 K
Total Energy: -2899488.1383865327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1268 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899517.422542597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.422542597 kJ/mol
Kinetic Energy: 30.01177255809307 kJ/mol
Temperature: 150.39944019035465 K
Total Energy: -2899487.410770039 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1270 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899517.5617711544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.5617711544 kJ/mol
Kinetic Energy: 29.39973086118698 kJ/mol
Temperature: 147.33228617905291 K
Total Energy: -2899488.162040293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1272 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899523.2196694296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2196694296 kJ/mol
Kinetic Energy: 34.42666983604431 kJ/mol
Temperature: 172.52402739414285 K
Total Energy: -2899488.7929995935 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1274 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899528.304887547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.304887547 kJ/mol
Kinetic Energy: 40.45464939624071 kJ/mol
Temperature: 202.73233147140272 K
Total Energy: -2899487.850238151 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1276 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899528.2853202885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2853202885 kJ/mol
Kinetic Energy: 39.93840757757425 kJ/mol
Temperature: 200.14526400046293 K
Total Energy: -2899488.346912711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1278 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899524.2908405983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2908405983 kJ/mol
Kinetic Energy: 35.675203576684 kJ/mol
Temperature: 178.78086461651947 K
Total Energy: -2899488.6156370216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1280 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899522.309804676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.309804676 kJ/mol
Kinetic Energy: 33.989286329597235 kJ/mol
Temperature: 170.3321463784247 K
Total Energy: -2899488.3205183465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1282 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899526.1155012897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1155012897 kJ/mol
Kinetic Energy: 37.641552060842514 kJ/mol
Temperature: 188.63492140920442 K
Total Energy: -2899488.473949229 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1284 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899530.596085725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.596085725 kJ/mol
Kinetic Energy: 41.76938220858574 kJ/mol
Temperature: 209.3209152877645 K
Total Energy: -2899488.8267035163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.5662365517729911 kJ/mol
Step: 1286 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899529.0160596357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0160596357 kJ/mol
Kinetic Energy: 41.17843586206436 kJ/mol
Temperature: 206.35947742109695 K
Total Energy: -2899487.8376237736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1288 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899523.2574913995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2574913995 kJ/mol
Kinetic Energy: 35.7891164124012 kJ/mol
Temperature: 179.3517214924071 K
Total Energy: -2899487.468374987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1290 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899520.990520567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.990520567 kJ/mol
Kinetic Energy: 34.69351777434349 kJ/mol
Temperature: 173.8612953098736 K
Total Energy: -2899486.297002793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1292 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899525.021914849 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.021914849 kJ/mol
Kinetic Energy: 39.094293653964996 kJ/mol
Temperature: 195.91511527059455 K
Total Energy: -2899485.927621195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1294 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899530.240541741 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.240541741 kJ/mol
Kinetic Energy: 44.59851920604706 kJ/mol
Temperature: 223.49870568039697 K
Total Energy: -2899485.6420225347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1296 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899531.61457532 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.61457532 kJ/mol
Kinetic Energy: 45.259112536907196 kJ/mol
Temperature: 226.80916883156647 K
Total Energy: -2899486.355462783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1298 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899528.4817132894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4817132894 kJ/mol
Kinetic Energy: 41.97770845890045 kJ/mol
Temperature: 210.36491065203828 K
Total Energy: -2899486.5040048305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1300 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899525.958885448 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.958885448 kJ/mol
Kinetic Energy: 39.57099997997284 kJ/mol
Temperature: 198.30405662445824 K
Total Energy: -2899486.387885468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1302 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899529.729762252 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.729762252 kJ/mol
Kinetic Energy: 43.43924123048782 kJ/mol
Temperature: 217.6891601691606 K
Total Energy: -2899486.2905210215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1304 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899536.9160764646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9160764646 kJ/mol
Kinetic Energy: 50.310026466846466 kJ/mol
Temperature: 252.1210568928959 K
Total Energy: -2899486.6060499977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1306 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899538.726714704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.726714704 kJ/mol
Kinetic Energy: 52.522117376327515 kJ/mol
Temperature: 263.20661452839136 K
Total Energy: -2899486.204597328 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1308 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899533.6100236415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6100236415 kJ/mol
Kinetic Energy: 47.42102563381195 kJ/mol
Temperature: 237.64326798000178 K
Total Energy: -2899486.1889980077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1310 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 64.64683848619461 kJ/mol
Temperature: 323.96781295005684 K
Total Energy: -2899486.342677081 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1312 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899547.9309189375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.9309189375 kJ/mol
Kinetic Energy: 59.07360874116421 kJ/mol
Temperature: 296.0384185071827 K
Total Energy: -2899488.8573101964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1314 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899541.405211928 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.405211928 kJ/mol
Kinetic Energy: 52.27709002792835 kJ/mol
Temperature: 261.9786971849813 K
Total Energy: -2899489.1281219 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1316 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899533.1847306695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1847306695 kJ/mol
Kinetic Energy: 43.86513252556324 kJ/mol
Temperature: 219.82344971294881 K
Total Energy: -2899489.319598144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1318 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899525.341852006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.341852006 kJ/mol
Kinetic Energy: 33.69378054887056 kJ/mol
Temperature: 168.85126403772736 K
Total Energy: -2899491.648071457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1320 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899519.0278162654 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0278162654 kJ/mol
Kinetic Energy: 28.289249509572983 kJ/mol
Temperature: 141.7672775378177 K
Total Energy: -2899490.738566756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1322 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899514.6874631755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.6874631755 kJ/mol
Kinetic Energy: 23.851549074053764 kJ/mol
Temperature: 119.52841577306657 K
Total Energy: -2899490.8359141015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1324 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899512.839484066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.839484066 kJ/mol
Kinetic Energy: 21.474303856492043 kJ/mol
Temperature: 107.61521240514132 K
Total Energy: -2899491.3651802093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1326 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899513.6464723544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.6464723544 kJ/mol
Kinetic Energy: 22.415811199694872 kJ/mol
Temperature: 112.33343346585067 K
Total Energy: -2899491.2306611547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1328 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899517.484115961 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.484115961 kJ/mol
Kinetic Energy: 26.422577649354935 kJ/mol
Temperature: 132.4127350078006 K
Total Energy: -2899491.0615383117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1330 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899523.2464490337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2464490337 kJ/mol
Kinetic Energy: 31.811488807201385 kJ/mol
Temperature: 159.4184448440596 K
Total Energy: -2899491.4349602265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1332 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899529.0172121436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0172121436 kJ/mol
Kinetic Energy: 37.52603352069855 kJ/mol
Temperature: 188.05601778944558 K
Total Energy: -2899491.491178623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1334 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899533.440537292 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.440537292 kJ/mol
Kinetic Energy: 41.68429444730282 kJ/mol
Temperature: 208.8945108946474 K
Total Energy: -2899491.7562428447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1336 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899536.3886812576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3886812576 kJ/mol
Kinetic Energy: 43.632411286234856 kJ/mol
Temperature: 218.65720256617854 K
Total Energy: -2899492.7562699714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1338 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899537.744349155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.744349155 kJ/mol
Kinetic Energy: 46.11935231089592 kJ/mol
Temperature: 231.1201298115267 K
Total Energy: -2899491.624996844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1340 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899537.309300155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.309300155 kJ/mol
Kinetic Energy: 44.892978221178055 kJ/mol
Temperature: 224.97434231428727 K
Total Energy: -2899492.4163219337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1342 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899535.2880500252 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2880500252 kJ/mol
Kinetic Energy: 42.72391150891781 kJ/mol
Temperature: 214.10439390894047 K
Total Energy: -2899492.5641385163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1344 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899532.4398779185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4398779185 kJ/mol
Kinetic Energy: 39.17358919978142 kJ/mol
Temperature: 196.31249285558368 K
Total Energy: -2899493.2662887187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1346 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899529.8274505395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8274505395 kJ/mol
Kinetic Energy: 35.62512368708849 kJ/mol
Temperature: 178.52989685560567 K
Total Energy: -2899494.2023268524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1348 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899528.424326327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.424326327 kJ/mol
Kinetic Energy: 33.56754841655493 kJ/mol
Temperature: 168.21867087790793 K
Total Energy: -2899494.8567779106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1350 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899528.2611962175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2611962175 kJ/mol
Kinetic Energy: 34.156252071261406 kJ/mol
Temperature: 171.16886983514993 K
Total Energy: -2899494.1049441462 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1352 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899528.8213434555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8213434555 kJ/mol
Kinetic Energy: 34.2030313462019 kJ/mol
Temperature: 171.4032970669951 K
Total Energy: -2899494.6183121093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1354 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899529.646998317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.646998317 kJ/mol
Kinetic Energy: 34.86648974567652 kJ/mol
Temperature: 174.72811807439885 K
Total Energy: -2899494.7805085713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1356 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899530.435318975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.435318975 kJ/mol
Kinetic Energy: 35.62018483132124 kJ/mol
Temperature: 178.505146530008 K
Total Energy: -2899494.8151341435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1358 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899531.4329048083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4329048083 kJ/mol
Kinetic Energy: 37.12539317086339 kJ/mol
Temperature: 186.04826952278657 K
Total Energy: -2899494.3075116375 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1360 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899532.519848304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.519848304 kJ/mol
Kinetic Energy: 37.70912749582203 kJ/mol
Temperature: 188.9735654387054 K
Total Energy: -2899494.810720808 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1362 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899533.222537434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.222537434 kJ/mol
Kinetic Energy: 39.17014217376709 kJ/mol
Temperature: 196.29521860822382 K
Total Energy: -2899494.0523952604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1364 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899533.082636912 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.082636912 kJ/mol
Kinetic Energy: 39.53171419724822 kJ/mol
Temperature: 198.10718189079213 K
Total Energy: -2899493.5509227146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 2.3720354695848207 kJ/mol
Step: 1366 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899532.009374975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.009374975 kJ/mol
Kinetic Energy: 37.61998914182186 kJ/mol
Temperature: 188.52686211536238 K
Total Energy: -2899494.3893858334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1368 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899530.6543658776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6543658776 kJ/mol
Kinetic Energy: 36.7125014513731 kJ/mol
Temperature: 183.97912537775585 K
Total Energy: -2899493.9418644262 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1370 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899529.143304304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.143304304 kJ/mol
Kinetic Energy: 35.15841546654701 kJ/mol
Temperature: 176.19105948884217 K
Total Energy: -2899493.9848888377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1372 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899526.9357331432 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9357331432 kJ/mol
Kinetic Energy: 33.2418889477849 kJ/mol
Temperature: 166.586677909119 K
Total Energy: -2899493.6938441955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1374 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899523.9991691564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9991691564 kJ/mol
Kinetic Energy: 30.332160897552967 kJ/mol
Temperature: 152.00501769514923 K
Total Energy: -2899493.667008259 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1376 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899520.9214766775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9214766775 kJ/mol
Kinetic Energy: 26.703387215733528 kJ/mol
Temperature: 133.8199695022539 K
Total Energy: -2899494.218089462 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1378 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899518.657561777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.657561777 kJ/mol
Kinetic Energy: 24.285379856824875 kJ/mol
Temperature: 121.70249285364618 K
Total Energy: -2899494.3721819203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1380 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899517.5617863806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.5617863806 kJ/mol
Kinetic Energy: 22.504197642207146 kJ/mol
Temperature: 112.77636869896733 K
Total Energy: -2899495.0575887384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1382 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899517.643700415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.643700415 kJ/mol
Kinetic Energy: 22.847865998744965 kJ/mol
Temperature: 114.49861047373678 K
Total Energy: -2899494.795834416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1384 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899518.6474198624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6474198624 kJ/mol
Kinetic Energy: 24.595842272043228 kJ/mol
Temperature: 123.25832809658635 K
Total Energy: -2899494.0515775904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1386 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899520.679201428 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.679201428 kJ/mol
Kinetic Energy: 26.285495691001415 kJ/mol
Temperature: 131.7257695925903 K
Total Energy: -2899494.393705737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1388 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899523.771816553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.771816553 kJ/mol
Kinetic Energy: 30.026756897568703 kJ/mol
Temperature: 150.4745319319169 K
Total Energy: -2899493.7450596555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1390 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899528.0727450615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0727450615 kJ/mol
Kinetic Energy: 34.89227062277496 kJ/mol
Temperature: 174.8573150245529 K
Total Energy: -2899493.1804744387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1392 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899532.7893152325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7893152325 kJ/mol
Kinetic Energy: 39.46945960819721 kJ/mol
Temperature: 197.7952024725679 K
Total Energy: -2899493.3198556243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1394 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899536.3696267535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3696267535 kJ/mol
Kinetic Energy: 42.187634378671646 kJ/mol
Temperature: 211.41692251684628 K
Total Energy: -2899494.181992375 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1396 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899538.227837215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.227837215 kJ/mol
Kinetic Energy: 43.633533358573914 kJ/mol
Temperature: 218.662825661293 K
Total Energy: -2899494.5943038566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.083923047792555 kJ/mol
Step: 1398 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899538.5989167737 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5989167737 kJ/mol
Kinetic Energy: 43.46681988239288 kJ/mol
Temperature: 217.82736639472415 K
Total Energy: -2899495.1320968913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1400 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899537.8735082657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8735082657 kJ/mol
Kinetic Energy: 42.50716054439545 kJ/mol
Temperature: 213.01817936890353 K
Total Energy: -2899495.3663477213 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1402 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899535.833612152 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.833612152 kJ/mol
Kinetic Energy: 40.778995633125305 kJ/mol
Temperature: 204.35774337804253 K
Total Energy: -2899495.054616519 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1404 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899532.3830970596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3830970596 kJ/mol
Kinetic Energy: 37.8928342461586 kJ/mol
Temperature: 189.89418391788146 K
Total Energy: -2899494.4902628134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1406 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899528.2956587537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2956587537 kJ/mol
Kinetic Energy: 34.0068057179451 kJ/mol
Temperature: 170.41994213240412 K
Total Energy: -2899494.288853036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1408 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899524.698515817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.698515817 kJ/mol
Kinetic Energy: 30.206632614135742 kJ/mol
Temperature: 151.37595176718838 K
Total Energy: -2899494.491883203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1410 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899522.84660788 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.84660788 kJ/mol
Kinetic Energy: 28.254303915426135 kJ/mol
Temperature: 141.59215300005067 K
Total Energy: -2899494.592303965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1412 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899523.2653794866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2653794866 kJ/mol
Kinetic Energy: 29.629864752292633 kJ/mol
Temperature: 148.48556722315388 K
Total Energy: -2899493.6355147343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1414 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899525.305398892 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.305398892 kJ/mol
Kinetic Energy: 31.905665710568428 kJ/mol
Temperature: 159.89039809233398 K
Total Energy: -2899493.3997331816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1416 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899528.0504006357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0504006357 kJ/mol
Kinetic Energy: 34.737619772553444 kJ/mol
Temperature: 174.0823057759903 K
Total Energy: -2899493.312780863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1418 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899530.91879475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.91879475 kJ/mol
Kinetic Energy: 37.39218969643116 kJ/mol
Temperature: 187.3852797914221 K
Total Energy: -2899493.5266050533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1420 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899533.3135722186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3135722186 kJ/mol
Kinetic Energy: 39.943898648023605 kJ/mol
Temperature: 200.1727816660733 K
Total Energy: -2899493.3696735706 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1422 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899534.3632334815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3632334815 kJ/mol
Kinetic Energy: 41.10804983973503 kJ/mol
Temperature: 206.00674855994535 K
Total Energy: -2899493.255183642 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1424 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899533.491511572 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.491511572 kJ/mol
Kinetic Energy: 40.414245903491974 kJ/mol
Temperature: 202.52985550370096 K
Total Energy: -2899493.0772656687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1426 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899530.918727456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.918727456 kJ/mol
Kinetic Energy: 37.72882954776287 kJ/mol
Temperature: 189.07229927979284 K
Total Energy: -2899493.1898979084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1428 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899527.6541079697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6541079697 kJ/mol
Kinetic Energy: 34.27368085086346 kJ/mol
Temperature: 171.75734632983875 K
Total Energy: -2899493.380427119 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1430 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899524.7253957246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7253957246 kJ/mol
Kinetic Energy: 31.154445953667164 kJ/mol
Temperature: 156.12577437078653 K
Total Energy: -2899493.570949771 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1432 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899522.99084337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.99084337 kJ/mol
Kinetic Energy: 29.385584745556116 kJ/mol
Temperature: 147.26139506898497 K
Total Energy: -2899493.6052586245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1434 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899522.5471438034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5471438034 kJ/mol
Kinetic Energy: 29.098276436328888 kJ/mol
Temperature: 145.8215931117307 K
Total Energy: -2899493.448867367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1436 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899523.373509755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.373509755 kJ/mol
Kinetic Energy: 29.95152959227562 kJ/mol
Temperature: 150.0975417164537 K
Total Energy: -2899493.4219801626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1438 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899525.325041119 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.325041119 kJ/mol
Kinetic Energy: 31.505452007055283 kJ/mol
Temperature: 157.8847878989216 K
Total Energy: -2899493.819589112 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1440 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899528.4117217464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4117217464 kJ/mol
Kinetic Energy: 34.61020141839981 kJ/mol
Temperature: 173.44376804558507 K
Total Energy: -2899493.801520328 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1442 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899532.0103995614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0103995614 kJ/mol
Kinetic Energy: 37.939824253320694 kJ/mol
Temperature: 190.1296672022506 K
Total Energy: -2899494.070575308 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1444 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899535.0060075615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0060075615 kJ/mol
Kinetic Energy: 40.379093170166016 kJ/mol
Temperature: 202.3536929193967 K
Total Energy: -2899494.6269143913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1446 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899536.6068464466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6068464466 kJ/mol
Kinetic Energy: 42.0872662961483 kJ/mol
Temperature: 210.91394311450438 K
Total Energy: -2899494.5195801505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1448 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899536.2819170053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2819170053 kJ/mol
Kinetic Energy: 41.67358689010143 kJ/mol
Temperature: 208.84085159792386 K
Total Energy: -2899494.608330115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1450 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899534.4040872315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4040872315 kJ/mol
Kinetic Energy: 40.16191738843918 kJ/mol
Temperature: 201.26534947245787 K
Total Energy: -2899494.242169843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1452 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899531.8103179475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8103179475 kJ/mol
Kinetic Energy: 37.95872388780117 kJ/mol
Temperature: 190.22437985010117 K
Total Energy: -2899493.8515940597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1454 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899529.239308346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.239308346 kJ/mol
Kinetic Energy: 35.24173267185688 kJ/mol
Temperature: 176.60859100960036 K
Total Energy: -2899493.997575674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1456 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899526.9846892157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9846892157 kJ/mol
Kinetic Energy: 32.30338052660227 kJ/mol
Temperature: 161.88348549065793 K
Total Energy: -2899494.681308689 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.6548401623025439 kJ/mol
Step: 1458 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899525.6185611277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6185611277 kJ/mol
Kinetic Energy: 31.01631584763527 kJ/mol
Temperature: 155.43355632267162 K
Total Energy: -2899494.60224528 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1460 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899525.7230352485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7230352485 kJ/mol
Kinetic Energy: 30.94883495569229 kJ/mol
Temperature: 155.09538608123972 K
Total Energy: -2899494.774200293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1462 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 53.94368028640747 kJ/mol
Temperature: 270.3305611549208 K
Total Energy: -2899497.045835281 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1464 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899547.4956153343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.4956153343 kJ/mol
Kinetic Energy: 35.41206896305084 kJ/mol
Temperature: 177.4622054633979 K
Total Energy: -2899512.083546371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1466 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899541.087077601 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.087077601 kJ/mol
Kinetic Energy: 28.875802144408226 kJ/mol
Temperature: 144.70669698565732 K
Total Energy: -2899512.2112754565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1468 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899539.1697287774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1697287774 kJ/mol
Kinetic Energy: 27.308554515242577 kJ/mol
Temperature: 136.85267351503725 K
Total Energy: -2899511.861174262 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1470 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899540.5675104717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.5675104717 kJ/mol
Kinetic Energy: 28.90523409843445 kJ/mol
Temperature: 144.8541907533341 K
Total Energy: -2899511.6622763732 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1472 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899539.649185854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.649185854 kJ/mol
Kinetic Energy: 27.962793976068497 kJ/mol
Temperature: 140.13129521151296 K
Total Energy: -2899511.686391878 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1474 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899535.275888641 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.275888641 kJ/mol
Kinetic Energy: 23.8260218501091 kJ/mol
Temperature: 119.40048996716958 K
Total Energy: -2899511.449866791 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1476 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899530.728003739 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.728003739 kJ/mol
Kinetic Energy: 18.904643028974533 kJ/mol
Temperature: 94.73774743070086 K
Total Energy: -2899511.82336071 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1478 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899529.7989841173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7989841173 kJ/mol
Kinetic Energy: 18.542316809296608 kJ/mol
Temperature: 92.92200460843452 K
Total Energy: -2899511.256667308 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1480 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899533.9249758865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9249758865 kJ/mol
Kinetic Energy: 22.237836421467364 kJ/mol
Temperature: 111.44153989436612 K
Total Energy: -2899511.687139465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1482 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899538.775293649 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.775293649 kJ/mol
Kinetic Energy: 26.91090402379632 kJ/mol
Temperature: 134.85990846961482 K
Total Energy: -2899511.8643896254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1484 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899538.0657900544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0657900544 kJ/mol
Kinetic Energy: 26.087503612041473 kJ/mol
Temperature: 130.73356235857707 K
Total Energy: -2899511.9782864423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1486 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899533.7409728887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7409728887 kJ/mol
Kinetic Energy: 21.38665698468685 kJ/mol
Temperature: 107.17598341830222 K
Total Energy: -2899512.354315904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1488 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899532.958784868 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.958784868 kJ/mol
Kinetic Energy: 20.428341522812843 kJ/mol
Temperature: 102.37353102357537 K
Total Energy: -2899512.530443345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1490 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899536.397079637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.397079637 kJ/mol
Kinetic Energy: 22.9473764449358 kJ/mol
Temperature: 114.99729196185028 K
Total Energy: -2899513.449703192 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1492 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899538.8454638897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8454638897 kJ/mol
Kinetic Energy: 25.61062105000019 kJ/mol
Temperature: 128.34373782459733 K
Total Energy: -2899513.2348428397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1494 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899537.3457819354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3457819354 kJ/mol
Kinetic Energy: 24.90051755309105 kJ/mol
Temperature: 124.7851619955416 K
Total Energy: -2899512.4452643823 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1496 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899534.0632974342 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0632974342 kJ/mol
Kinetic Energy: 20.68978524208069 kJ/mol
Temperature: 103.68371651638674 K
Total Energy: -2899513.373512192 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1498 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899532.792015929 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.792015929 kJ/mol
Kinetic Energy: 19.950679272413254 kJ/mol
Temperature: 99.97979919980175 K
Total Energy: -2899512.8413366564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1500 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899536.0439799908 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0439799908 kJ/mol
Kinetic Energy: 22.953630536794662 kJ/mol
Temperature: 115.0286333933719 K
Total Energy: -2899513.090349454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1502 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899540.880352903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.880352903 kJ/mol
Kinetic Energy: 28.271879851818085 kJ/mol
Temperature: 141.68023213596487 K
Total Energy: -2899512.6084730513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1504 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899541.6362879113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.6362879113 kJ/mol
Kinetic Energy: 29.27537602186203 kJ/mol
Temperature: 146.70910078794577 K
Total Energy: -2899512.3609118895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1506 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899537.8721248303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8721248303 kJ/mol
Kinetic Energy: 25.586288571357727 kJ/mol
Temperature: 128.2217993033325 K
Total Energy: -2899512.285836259 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1508 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899535.6657667067 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6657667067 kJ/mol
Kinetic Energy: 23.892902106046677 kJ/mol
Temperature: 119.73565021248093 K
Total Energy: -2899511.7728646006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1510 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899537.6182251736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6182251736 kJ/mol
Kinetic Energy: 26.249813854694366 kJ/mol
Temperature: 131.5469554890529 K
Total Energy: -2899511.368411319 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1512 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899539.4683144954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4683144954 kJ/mol
Kinetic Energy: 27.287259846925735 kJ/mol
Temperature: 136.74595851885724 K
Total Energy: -2899512.1810546485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1514 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899538.075280746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.075280746 kJ/mol
Kinetic Energy: 25.604027032852173 kJ/mol
Temperature: 128.31069290911464 K
Total Energy: -2899512.471253713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1516 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899533.983968668 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.983968668 kJ/mol
Kinetic Energy: 21.97205862402916 kJ/mol
Temperature: 110.1096348270344 K
Total Energy: -2899512.011910044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1518 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899530.484227235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.484227235 kJ/mol
Kinetic Energy: 18.406037837266922 kJ/mol
Temperature: 92.23906323723402 K
Total Energy: -2899512.0781893977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1520 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899531.2155317925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2155317925 kJ/mol
Kinetic Energy: 19.21046769618988 kJ/mol
Temperature: 96.27034130387368 K
Total Energy: -2899512.0050640963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1522 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899535.1135824546 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1135824546 kJ/mol
Kinetic Energy: 22.94289580360055 kJ/mol
Temperature: 114.9748379082881 K
Total Energy: -2899512.170686651 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1524 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899536.974615654 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.974615654 kJ/mol
Kinetic Energy: 24.923029601573944 kJ/mol
Temperature: 124.89797770753634 K
Total Energy: -2899512.0515860524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1526 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899534.1365728844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1365728844 kJ/mol
Kinetic Energy: 22.73151335120201 kJ/mol
Temperature: 113.91552685142646 K
Total Energy: -2899511.405059533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1528 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899530.9843753926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9843753926 kJ/mol
Kinetic Energy: 19.353698909282684 kJ/mol
Temperature: 96.98812277530277 K
Total Energy: -2899511.6306764833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1530 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899531.7997400896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7997400896 kJ/mol
Kinetic Energy: 19.83106615394354 kJ/mol
Temperature: 99.3803762226202 K
Total Energy: -2899511.9686739356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1532 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899534.7626975486 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7626975486 kJ/mol
Kinetic Energy: 22.28656315803528 kJ/mol
Temperature: 111.68572653438986 K
Total Energy: -2899512.4761343906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1534 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899535.4094558284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4094558284 kJ/mol
Kinetic Energy: 23.750401586294174 kJ/mol
Temperature: 119.02153049975402 K
Total Energy: -2899511.659054242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1536 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899532.4958695658 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4958695658 kJ/mol
Kinetic Energy: 21.07647529244423 kJ/mol
Temperature: 105.62155497592063 K
Total Energy: -2899511.4193942733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1538 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899528.4712378364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4712378364 kJ/mol
Kinetic Energy: 16.842994712293148 kJ/mol
Temperature: 84.40611000081995 K
Total Energy: -2899511.628243124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1540 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899527.42762143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.42762143 kJ/mol
Kinetic Energy: 15.767103046178818 kJ/mol
Temperature: 79.01444231521941 K
Total Energy: -2899511.6605183836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1542 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899531.228146501 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.228146501 kJ/mol
Kinetic Energy: 19.841801151633263 kJ/mol
Temperature: 99.43417303318358 K
Total Energy: -2899511.3863453493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1544 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899535.1475895713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1475895713 kJ/mol
Kinetic Energy: 23.649211525917053 kJ/mol
Temperature: 118.51443188023435 K
Total Energy: -2899511.4983780454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1546 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899534.045332616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.045332616 kJ/mol
Kinetic Energy: 21.48075908794999 kJ/mol
Temperature: 107.64756181721604 K
Total Energy: -2899512.5645735282 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1548 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899531.198434782 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.198434782 kJ/mol
Kinetic Energy: 18.844863168895245 kJ/mol
Temperature: 94.43816974087333 K
Total Energy: -2899512.3535716133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1550 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899532.19945535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.19945535 kJ/mol
Kinetic Energy: 20.137792363762856 kJ/mol
Temperature: 100.91748803963263 K
Total Energy: -2899512.0616629864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1552 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899535.895844137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.895844137 kJ/mol
Kinetic Energy: 23.604033686220646 kJ/mol
Temperature: 118.28802999789978 K
Total Energy: -2899512.2918104506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1554 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899537.7181757214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.7181757214 kJ/mol
Kinetic Energy: 26.1224527657032 kJ/mol
Temperature: 130.90870473431232 K
Total Energy: -2899511.5957229557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1556 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899535.739724216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.739724216 kJ/mol
Kinetic Energy: 23.939785331487656 kJ/mol
Temperature: 119.970598376472 K
Total Energy: -2899511.7999388846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1558 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899531.840400038 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.840400038 kJ/mol
Kinetic Energy: 20.090786084532738 kJ/mol
Temperature: 100.68192321026588 K
Total Energy: -2899511.7496139533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1560 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899529.8727636947 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8727636947 kJ/mol
Kinetic Energy: 18.734532855451107 kJ/mol
Temperature: 93.88526613126798 K
Total Energy: -2899511.1382308393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1562 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899531.9736692538 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9736692538 kJ/mol
Kinetic Energy: 21.099020436406136 kJ/mol
Temperature: 105.73453654088213 K
Total Energy: -2899510.8746488173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1564 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899535.185882875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.185882875 kJ/mol
Kinetic Energy: 23.772837102413177 kJ/mol
Temperature: 119.13396268143033 K
Total Energy: -2899511.413045773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1566 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899534.424423274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.424423274 kJ/mol
Kinetic Energy: 23.317359432578087 kJ/mol
Temperature: 116.85140551391201 K
Total Energy: -2899511.1070638415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1568 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899530.1447800966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1447800966 kJ/mol
Kinetic Energy: 19.460471749305725 kJ/mol
Temperature: 97.52319864714325 K
Total Energy: -2899510.6843083473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.5190887462717964 kJ/mol
Step: 1570 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899528.534458774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.534458774 kJ/mol
Kinetic Energy: 17.928614005446434 kJ/mol
Temperature: 89.84652621196017 K
Total Energy: -2899510.6058447687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1572 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899531.689548476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.689548476 kJ/mol
Kinetic Energy: 20.96386869251728 kJ/mol
Temperature: 105.05724410231363 K
Total Energy: -2899510.7256797836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1574 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899534.798097247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.798097247 kJ/mol
Kinetic Energy: 23.244891196489334 kJ/mol
Temperature: 116.48824195473757 K
Total Energy: -2899511.5532060503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1576 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899534.226941921 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.226941921 kJ/mol
Kinetic Energy: 22.10184196382761 kJ/mol
Temperature: 110.76002432382064 K
Total Energy: -2899512.125099957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1578 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899530.8892180165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8892180165 kJ/mol
Kinetic Energy: 19.62995158135891 kJ/mol
Temperature: 98.37252108603 K
Total Energy: -2899511.259266435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1580 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899528.532472336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.532472336 kJ/mol
Kinetic Energy: 17.386789172887802 kJ/mol
Temperature: 87.13125335227444 K
Total Energy: -2899511.1456831633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1582 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899530.645770178 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.645770178 kJ/mol
Kinetic Energy: 19.40091885626316 kJ/mol
Temperature: 97.22475836815005 K
Total Energy: -2899511.244851322 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1584 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899535.1187732504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1187732504 kJ/mol
Kinetic Energy: 23.639833241701126 kJ/mol
Temperature: 118.46743403319645 K
Total Energy: -2899511.4789400087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1586 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899536.5093463324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5093463324 kJ/mol
Kinetic Energy: 24.301629662513733 kJ/mol
Temperature: 121.78392628694559 K
Total Energy: -2899512.20771667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1588 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899533.5075138863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5075138863 kJ/mol
Kinetic Energy: 21.393538914620876 kJ/mol
Temperature: 107.21047116498573 K
Total Energy: -2899512.1139749717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1590 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899531.764900246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.764900246 kJ/mol
Kinetic Energy: 19.746593782678246 kJ/mol
Temperature: 98.95705576311518 K
Total Energy: -2899512.0183064635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1592 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899534.6025152956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6025152956 kJ/mol
Kinetic Energy: 21.772288359701633 kJ/mol
Temperature: 109.10851648711025 K
Total Energy: -2899512.830226936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1594 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899538.275784412 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.275784412 kJ/mol
Kinetic Energy: 26.12040275335312 kJ/mol
Temperature: 130.89843140876187 K
Total Energy: -2899512.1553816586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1596 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899538.2016214733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2016214733 kJ/mol
Kinetic Energy: 26.172804102301598 kJ/mol
Temperature: 131.1610328106556 K
Total Energy: -2899512.028817371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1598 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899534.5072722305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5072722305 kJ/mol
Kinetic Energy: 22.863021343946457 kJ/mol
Temperature: 114.57455918452298 K
Total Energy: -2899511.6442508865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1600 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899530.96992471 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.96992471 kJ/mol
Kinetic Energy: 19.51439119875431 kJ/mol
Temperature: 97.79340777913444 K
Total Energy: -2899511.4555335115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1602 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899531.077868668 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.077868668 kJ/mol
Kinetic Energy: 20.266112878918648 kJ/mol
Temperature: 101.56054681288609 K
Total Energy: -2899510.811755789 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1604 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899534.356788567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.356788567 kJ/mol
Kinetic Energy: 23.736667081713676 kJ/mol
Temperature: 118.95270211595228 K
Total Energy: -2899510.620121485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1606 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899535.9944717316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9944717316 kJ/mol
Kinetic Energy: 25.745096027851105 kJ/mol
Temperature: 129.01763875294932 K
Total Energy: -2899510.2493757037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1608 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899532.8437945633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8437945633 kJ/mol
Kinetic Energy: 23.43794935196638 kJ/mol
Temperature: 117.45572358054713 K
Total Energy: -2899509.4058452114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1610 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899528.943987358 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.943987358 kJ/mol
Kinetic Energy: 20.77322206646204 kJ/mol
Temperature: 104.10184748995472 K
Total Energy: -2899508.1707652914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1612 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899529.982328221 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.982328221 kJ/mol
Kinetic Energy: 21.89920549467206 kJ/mol
Temperature: 109.74454243370062 K
Total Energy: -2899508.0831227265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1614 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899533.87197621 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.87197621 kJ/mol
Kinetic Energy: 25.311935424804688 kJ/mol
Temperature: 126.84692017627765 K
Total Energy: -2899508.560040785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1616 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899535.62738764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.62738764 kJ/mol
Kinetic Energy: 27.11969557404518 kJ/mol
Temperature: 135.906235613842 K
Total Energy: -2899508.507692066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1618 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899533.8180805678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8180805678 kJ/mol
Kinetic Energy: 25.307712078094482 kJ/mol
Temperature: 126.82575551565272 K
Total Energy: -2899508.5103684897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1620 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899530.5376613573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5376613573 kJ/mol
Kinetic Energy: 22.709087006747723 kJ/mol
Temperature: 113.80314063215494 K
Total Energy: -2899507.8285743506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1622 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899529.275846931 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.275846931 kJ/mol
Kinetic Energy: 21.96667019929737 kJ/mol
Temperature: 110.08263155484843 K
Total Energy: -2899507.309176732 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1624 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899532.0608821185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0608821185 kJ/mol
Kinetic Energy: 24.635019458830357 kJ/mol
Temperature: 123.45465861820455 K
Total Energy: -2899507.4258626597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1626 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899534.923318274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.923318274 kJ/mol
Kinetic Energy: 27.520960181951523 kJ/mol
Temperature: 137.91711225501663 K
Total Energy: -2899507.402358092 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1628 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899532.391072836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.391072836 kJ/mol
Kinetic Energy: 26.066160798072815 kJ/mol
Temperature: 130.62660608777503 K
Total Energy: -2899506.3249120377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1630 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899526.999542129 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.999542129 kJ/mol
Kinetic Energy: 21.068825125694275 kJ/mol
Temperature: 105.5832173271087 K
Total Energy: -2899505.9307170035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1632 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899525.91367971 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.91367971 kJ/mol
Kinetic Energy: 20.15090123564005 kJ/mol
Temperature: 100.98318116015861 K
Total Energy: -2899505.7627784745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.09312202673037659 kJ/mol
Step: 1634 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899529.361724804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.361724804 kJ/mol
Kinetic Energy: 23.20618027448654 kJ/mol
Temperature: 116.29424804827295 K
Total Energy: -2899506.1555445297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1636 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899532.1688372437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1688372437 kJ/mol
Kinetic Energy: 26.567099705338478 kJ/mol
Temperature: 133.13698534233214 K
Total Energy: -2899505.6017375384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1638 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899531.7257650336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7257650336 kJ/mol
Kinetic Energy: 26.41963681578636 kJ/mol
Temperature: 132.39799746700555 K
Total Energy: -2899505.306128218 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1640 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899528.928080279 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.928080279 kJ/mol
Kinetic Energy: 24.774781733751297 kJ/mol
Temperature: 124.15505603282415 K
Total Energy: -2899504.153298545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1642 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899527.361846251 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.361846251 kJ/mol
Kinetic Energy: 23.551817774772644 kJ/mol
Temperature: 118.02635788787671 K
Total Energy: -2899503.810028476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1644 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899530.7598069925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7598069925 kJ/mol
Kinetic Energy: 27.075905084609985 kJ/mol
Temperature: 135.68678622664012 K
Total Energy: -2899503.683901908 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1646 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899537.1822933187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1822933187 kJ/mol
Kinetic Energy: 33.05525141954422 kJ/mol
Temperature: 165.65137228158318 K
Total Energy: -2899504.127041899 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1648 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899538.9266413525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9266413525 kJ/mol
Kinetic Energy: 34.41836877167225 kJ/mol
Temperature: 172.48242787075162 K
Total Energy: -2899504.508272581 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1650 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899534.536542591 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.536542591 kJ/mol
Kinetic Energy: 30.706419557332993 kJ/mol
Temperature: 153.88055812876917 K
Total Energy: -2899503.830123034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1652 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899531.5268593384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5268593384 kJ/mol
Kinetic Energy: 27.532819002866745 kJ/mol
Temperature: 137.97654093499597 K
Total Energy: -2899503.9940403355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1654 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899533.1771522234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1771522234 kJ/mol
Kinetic Energy: 28.622271209955215 kJ/mol
Temperature: 143.4361652122054 K
Total Energy: -2899504.5548810135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1656 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899535.0453103427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0453103427 kJ/mol
Kinetic Energy: 30.102578412741423 kJ/mol
Temperature: 150.85449993994735 K
Total Energy: -2899504.94273193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1658 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899533.8939495776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8939495776 kJ/mol
Kinetic Energy: 29.313564285635948 kJ/mol
Temperature: 146.9004754720742 K
Total Energy: -2899504.580385292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1660 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899529.776941998 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.776941998 kJ/mol
Kinetic Energy: 25.414288252592087 kJ/mol
Temperature: 127.3598458280807 K
Total Energy: -2899504.3626537453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1662 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899525.7720952802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7720952802 kJ/mol
Kinetic Energy: 21.48728547990322 kJ/mol
Temperature: 107.6802678393055 K
Total Energy: -2899504.2848098003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1664 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899525.6972311237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6972311237 kJ/mol
Kinetic Energy: 21.62495021522045 kJ/mol
Temperature: 108.3701537527612 K
Total Energy: -2899504.0722809085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1666 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899529.7780729923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7780729923 kJ/mol
Kinetic Energy: 25.564965456724167 kJ/mol
Temperature: 128.1149417527565 K
Total Energy: -2899504.2131075356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1668 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899532.495097869 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.495097869 kJ/mol
Kinetic Energy: 28.662627905607224 kJ/mol
Temperature: 143.63840666336412 K
Total Energy: -2899503.8324699635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1670 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899529.624763205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.624763205 kJ/mol
Kinetic Energy: 26.208484292030334 kJ/mol
Temperature: 131.33983866261585 K
Total Energy: -2899503.416278913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1672 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899526.323661138 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.323661138 kJ/mol
Kinetic Energy: 22.644169718027115 kJ/mol
Temperature: 113.47781749892927 K
Total Energy: -2899503.67949142 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1674 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899528.0282987365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0282987365 kJ/mol
Kinetic Energy: 23.7437953799963 kJ/mol
Temperature: 118.98842450019804 K
Total Energy: -2899504.2845033566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1676 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899532.519170908 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.519170908 kJ/mol
Kinetic Energy: 28.416335940361023 kJ/mol
Temperature: 142.40415188468654 K
Total Energy: -2899504.1028349674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1678 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899535.152129542 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.152129542 kJ/mol
Kinetic Energy: 31.28049325942993 kJ/mol
Temperature: 156.75744130040647 K
Total Energy: -2899503.8716362827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1680 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899534.075878938 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.075878938 kJ/mol
Kinetic Energy: 30.193043038249016 kJ/mol
Temperature: 151.3078496715247 K
Total Energy: -2899503.8828359 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1682 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899531.1795732384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1795732384 kJ/mol
Kinetic Energy: 26.76582369580865 kJ/mol
Temperature: 134.13286043972113 K
Total Energy: -2899504.4137495426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1684 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899530.5245847516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5245847516 kJ/mol
Kinetic Energy: 25.90489673614502 kJ/mol
Temperature: 129.8184557331162 K
Total Energy: -2899504.6196880154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1686 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899534.5384388817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5384388817 kJ/mol
Kinetic Energy: 29.7079454138875 kJ/mol
Temperature: 148.87685660037508 K
Total Energy: -2899504.830493468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1688 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899538.991116812 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.991116812 kJ/mol
Kinetic Energy: 33.202225567772985 kJ/mol
Temperature: 166.3879109039945 K
Total Energy: -2899505.788891244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1690 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899537.96890148 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.96890148 kJ/mol
Kinetic Energy: 32.301778841763735 kJ/mol
Temperature: 161.87545889034266 K
Total Energy: -2899505.6671226383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1692 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899534.3204174526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3204174526 kJ/mol
Kinetic Energy: 28.758606255054474 kJ/mol
Temperature: 144.11938758507804 K
Total Energy: -2899505.5618111975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1694 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899534.902287243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.902287243 kJ/mol
Kinetic Energy: 29.52540135383606 kJ/mol
Temperature: 147.96206476698143 K
Total Energy: -2899505.376885889 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1696 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899539.1076584477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1076584477 kJ/mol
Kinetic Energy: 32.95139718055725 kJ/mol
Temperature: 165.13092253557764 K
Total Energy: -2899506.156261267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1698 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899541.9393405877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.9393405877 kJ/mol
Kinetic Energy: 36.15096899867058 kJ/mol
Temperature: 181.16509077277874 K
Total Energy: -2899505.788371589 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1700 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899540.7890698314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.7890698314 kJ/mol
Kinetic Energy: 35.552302569150925 kJ/mol
Temperature: 178.1649648826392 K
Total Energy: -2899505.236767262 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1702 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899536.7782687424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7782687424 kJ/mol
Kinetic Energy: 31.414282619953156 kJ/mol
Temperature: 157.42790636164764 K
Total Energy: -2899505.3639861224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1704 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899533.6943307775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6943307775 kJ/mol
Kinetic Energy: 29.378071948885918 kJ/mol
Temperature: 147.2237458294649 K
Total Energy: -2899504.3162588286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1706 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899534.7080873675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7080873675 kJ/mol
Kinetic Energy: 29.9064349681139 kJ/mol
Temperature: 149.871556856133 K
Total Energy: -2899504.8016523994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1708 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899537.1099921335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1099921335 kJ/mol
Kinetic Energy: 32.30227217078209 kJ/mol
Temperature: 161.87793113379468 K
Total Energy: -2899504.8077199627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1710 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899534.4396352037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4396352037 kJ/mol
Kinetic Energy: 30.034570038318634 kJ/mol
Temperature: 150.51368630017834 K
Total Energy: -2899504.4050651654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1712 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899528.1105458937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1105458937 kJ/mol
Kinetic Energy: 23.995684968307614 kJ/mol
Temperature: 120.2507309167374 K
Total Energy: -2899504.1148609254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1714 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899525.4019721076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4019721076 kJ/mol
Kinetic Energy: 21.464314348995686 kJ/mol
Temperature: 107.565151505462 K
Total Energy: -2899503.9376577586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1716 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899528.226592984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.226592984 kJ/mol
Kinetic Energy: 23.392274670302868 kJ/mol
Temperature: 117.2268318501514 K
Total Energy: -2899504.8343183137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1718 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899531.989119197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.989119197 kJ/mol
Kinetic Energy: 26.840284328907728 kJ/mol
Temperature: 134.50600859392108 K
Total Energy: -2899505.148834868 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1720 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899533.308884725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.308884725 kJ/mol
Kinetic Energy: 28.34108640253544 kJ/mol
Temperature: 142.02705025426323 K
Total Energy: -2899504.9677983224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1722 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899532.0141172786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0141172786 kJ/mol
Kinetic Energy: 26.938159555196762 kJ/mol
Temperature: 134.99649542584282 K
Total Energy: -2899505.0759577234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1724 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899530.601415425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.601415425 kJ/mol
Kinetic Energy: 25.407026261091232 kJ/mol
Temperature: 127.32345346057619 K
Total Energy: -2899505.194389164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1726 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899532.1644526604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1644526604 kJ/mol
Kinetic Energy: 27.907952323555946 kJ/mol
Temperature: 139.85646459892465 K
Total Energy: -2899504.256500337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1728 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899535.7158657126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7158657126 kJ/mol
Kinetic Energy: 31.83229312300682 kJ/mol
Temperature: 159.5227025131001 K
Total Energy: -2899503.8835725896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1730 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899536.0756679084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0756679084 kJ/mol
Kinetic Energy: 32.15634396672249 kJ/mol
Temperature: 161.14663410173617 K
Total Energy: -2899503.9193239417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1732 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899531.0757623306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0757623306 kJ/mol
Kinetic Energy: 27.464119851589203 kJ/mol
Temperature: 137.63226557192985 K
Total Energy: -2899503.611642479 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1734 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899526.971203608 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.971203608 kJ/mol
Kinetic Energy: 23.801355436444283 kJ/mol
Temperature: 119.276877981256 K
Total Energy: -2899503.1698481715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1736 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899528.183651241 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.183651241 kJ/mol
Kinetic Energy: 25.051478281617165 kJ/mol
Temperature: 125.54167875965832 K
Total Energy: -2899503.1321729594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1738 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899531.637390931 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.637390931 kJ/mol
Kinetic Energy: 28.3126602768898 kJ/mol
Temperature: 141.88459704275732 K
Total Energy: -2899503.3247306542 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1740 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899533.440453185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.440453185 kJ/mol
Kinetic Energy: 29.48076418042183 kJ/mol
Temperature: 147.73837235160727 K
Total Energy: -2899503.9596890043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1742 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899532.996586679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.996586679 kJ/mol
Kinetic Energy: 29.916521966457367 kJ/mol
Temperature: 149.92210631638636 K
Total Energy: -2899503.0800647126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1744 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899532.2715947377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2715947377 kJ/mol
Kinetic Energy: 28.97129563987255 kJ/mol
Temperature: 145.18524813527216 K
Total Energy: -2899503.300299098 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1746 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899534.308869083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.308869083 kJ/mol
Kinetic Energy: 30.739217847585678 kJ/mol
Temperature: 154.04492177918854 K
Total Energy: -2899503.5696512354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1748 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899538.8376669358 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8376669358 kJ/mol
Kinetic Energy: 35.78353101015091 kJ/mol
Temperature: 179.32373109730278 K
Total Energy: -2899503.0541359256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1750 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899540.5128471754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.5128471754 kJ/mol
Kinetic Energy: 37.39497038722038 kJ/mol
Temperature: 187.39921480099983 K
Total Energy: -2899503.117876788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1752 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899535.423176186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.423176186 kJ/mol
Kinetic Energy: 32.525874242186546 kJ/mol
Temperature: 162.99847895547157 K
Total Energy: -2899502.897301944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1754 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899528.6018874063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6018874063 kJ/mol
Kinetic Energy: 25.80067977309227 kJ/mol
Temperature: 129.29618825054305 K
Total Energy: -2899502.801207633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1756 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899526.8032628237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8032628237 kJ/mol
Kinetic Energy: 24.828152745962143 kJ/mol
Temperature: 124.42251675489133 K
Total Energy: -2899501.9751100778 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1758 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899528.687821432 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.687821432 kJ/mol
Kinetic Energy: 25.93452362716198 kJ/mol
Temperature: 129.96692639791635 K
Total Energy: -2899502.753297805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1760 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899529.6259848643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6259848643 kJ/mol
Kinetic Energy: 27.115788601338863 kJ/mol
Temperature: 135.8866564134888 K
Total Energy: -2899502.510196263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1762 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 41.12422704696655 kJ/mol
Temperature: 206.08781817710158 K
Total Energy: -2899509.86528852 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1764 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899546.9169816924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.9169816924 kJ/mol
Kinetic Energy: 34.862519800662994 kJ/mol
Temperature: 174.70822329789192 K
Total Energy: -2899512.0544618918 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1766 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899539.1782036615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1782036615 kJ/mol
Kinetic Energy: 27.155565559864044 kJ/mol
Temperature: 136.085992600083 K
Total Energy: -2899512.0226381016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1768 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899534.973516867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.973516867 kJ/mol
Kinetic Energy: 23.276684165000916 kJ/mol
Temperature: 116.64756758793287 K
Total Energy: -2899511.696832702 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1770 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899535.962694712 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.962694712 kJ/mol
Kinetic Energy: 24.03906738758087 kJ/mol
Temperature: 120.46813532229763 K
Total Energy: -2899511.9236273244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1772 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899537.0954501545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0954501545 kJ/mol
Kinetic Energy: 26.25352120399475 kJ/mol
Temperature: 131.5655343070247 K
Total Energy: -2899510.8419289505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1774 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899533.919505174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.919505174 kJ/mol
Kinetic Energy: 23.04731723666191 kJ/mol
Temperature: 115.49813006125586 K
Total Energy: -2899510.872187937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1776 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899527.967564202 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.967564202 kJ/mol
Kinetic Energy: 16.940968692302704 kJ/mol
Temperature: 84.89709172201404 K
Total Energy: -2899511.0265955096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1778 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899525.5080144154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5080144154 kJ/mol
Kinetic Energy: 14.135617109015584 kJ/mol
Temperature: 70.83849832014812 K
Total Energy: -2899511.3723973064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1780 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899530.128416294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.128416294 kJ/mol
Kinetic Energy: 18.318331763148308 kJ/mol
Temperature: 91.79953756699246 K
Total Energy: -2899511.810084531 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1782 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899535.7978018997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7978018997 kJ/mol
Kinetic Energy: 23.917308136820793 kJ/mol
Temperature: 119.85795732908294 K
Total Energy: -2899511.880493763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1784 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899535.2827287265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2827287265 kJ/mol
Kinetic Energy: 23.0057440251112 kJ/mol
Temperature: 115.28979222542696 K
Total Energy: -2899512.2769847014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1786 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899530.367058272 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.367058272 kJ/mol
Kinetic Energy: 18.606418892741203 kJ/mol
Temperature: 93.24324246422731 K
Total Energy: -2899511.7606393793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1788 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899528.10582411 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.10582411 kJ/mol
Kinetic Energy: 16.73039823025465 kJ/mol
Temperature: 83.84184983147428 K
Total Energy: -2899511.37542588 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1790 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899531.676917488 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.676917488 kJ/mol
Kinetic Energy: 20.113480538129807 kJ/mol
Temperature: 100.79565301778784 K
Total Energy: -2899511.56343695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1792 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899536.690380547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.690380547 kJ/mol
Kinetic Energy: 24.89957444369793 kJ/mol
Temperature: 124.78043574605104 K
Total Energy: -2899511.7908061035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1794 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899537.445961783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.445961783 kJ/mol
Kinetic Energy: 25.64478039741516 kJ/mol
Temperature: 128.51492220627736 K
Total Energy: -2899511.8011813858 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1796 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899533.3536510197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3536510197 kJ/mol
Kinetic Energy: 21.309596180915833 kJ/mol
Temperature: 106.78980490367616 K
Total Energy: -2899512.044054839 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1798 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899530.336714311 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.336714311 kJ/mol
Kinetic Energy: 18.66644759476185 kJ/mol
Temperature: 93.54406718765152 K
Total Energy: -2899511.6702667163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1800 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899534.1785969236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1785969236 kJ/mol
Kinetic Energy: 22.46823413670063 kJ/mol
Temperature: 112.5961430530148 K
Total Energy: -2899511.710362787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1802 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899541.8043341027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.8043341027 kJ/mol
Kinetic Energy: 31.062769562005997 kJ/mol
Temperature: 155.66635205716537 K
Total Energy: -2899510.7415645407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1804 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899543.912068887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.912068887 kJ/mol
Kinetic Energy: 33.302182883024216 kJ/mol
Temperature: 166.88883180853674 K
Total Energy: -2899510.609886004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1806 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899539.0958445296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.0958445296 kJ/mol
Kinetic Energy: 29.06466753780842 kJ/mol
Temperature: 145.653167221087 K
Total Energy: -2899510.0311769918 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1808 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899534.6638938743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6638938743 kJ/mol
Kinetic Energy: 25.373754933476448 kJ/mol
Temperature: 127.15671925525835 K
Total Energy: -2899509.290138941 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1810 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899535.5746387835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5746387835 kJ/mol
Kinetic Energy: 26.292218543589115 kJ/mol
Temperature: 131.7594601473123 K
Total Energy: -2899509.28242024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1812 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899539.4843084784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4843084784 kJ/mol
Kinetic Energy: 30.03807744383812 kJ/mol
Temperature: 150.53126313025828 K
Total Energy: -2899509.4462310346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1814 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899540.424242496 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.424242496 kJ/mol
Kinetic Energy: 30.395439714193344 kJ/mol
Temperature: 152.32212987438487 K
Total Energy: -2899510.028802782 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1816 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899535.9455835233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9455835233 kJ/mol
Kinetic Energy: 26.259901762008667 kJ/mol
Temperature: 131.59750950447554 K
Total Energy: -2899509.6856817612 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1818 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899529.7061421424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7061421424 kJ/mol
Kinetic Energy: 19.919008195400238 kJ/mol
Temperature: 99.82108440733946 K
Total Energy: -2899509.787133947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1820 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899528.9105518516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9105518516 kJ/mol
Kinetic Energy: 19.11952481418848 kJ/mol
Temperature: 95.81459486251197 K
Total Energy: -2899509.7910270374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1822 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899534.9326341352 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9326341352 kJ/mol
Kinetic Energy: 24.74301052838564 kJ/mol
Temperature: 123.9958394623294 K
Total Energy: -2899510.189623607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1824 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899539.4266520743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4266520743 kJ/mol
Kinetic Energy: 29.014839947223663 kJ/mol
Temperature: 145.40346381834811 K
Total Energy: -2899510.411812127 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1826 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899537.118721108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.118721108 kJ/mol
Kinetic Energy: 27.135522678494453 kJ/mol
Temperature: 135.9855507440762 K
Total Energy: -2899509.9831984295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1828 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899532.6309734276 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6309734276 kJ/mol
Kinetic Energy: 22.758719846606255 kJ/mol
Temperature: 114.05186807120678 K
Total Energy: -2899509.872253581 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1830 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899532.6327507617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6327507617 kJ/mol
Kinetic Energy: 21.801883794367313 kJ/mol
Temperature: 109.25682951318335 K
Total Energy: -2899510.8308669673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1832 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899537.6265935665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6265935665 kJ/mol
Kinetic Energy: 26.290287539362907 kJ/mol
Temperature: 131.7497832129005 K
Total Energy: -2899511.336306027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1834 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899542.3365061404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.3365061404 kJ/mol
Kinetic Energy: 31.145338982343674 kJ/mol
Temperature: 156.08013616710392 K
Total Energy: -2899511.191167158 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1836 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899541.273763522 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.273763522 kJ/mol
Kinetic Energy: 28.946771135553718 kJ/mol
Temperature: 145.06234730649376 K
Total Energy: -2899512.3269923865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1838 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899535.4244947145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4244947145 kJ/mol
Kinetic Energy: 23.644360933452845 kJ/mol
Temperature: 118.49012387277506 K
Total Energy: -2899511.780133781 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1840 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899532.364043703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.364043703 kJ/mol
Kinetic Energy: 20.993196088820696 kJ/mol
Temperature: 105.20421389484208 K
Total Energy: -2899511.370847614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1842 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899536.4475044385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4475044385 kJ/mol
Kinetic Energy: 24.908907800912857 kJ/mol
Temperature: 124.82720844824664 K
Total Energy: -2899511.5385966375 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1844 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899541.103297086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.103297086 kJ/mol
Kinetic Energy: 30.002568788826466 kJ/mol
Temperature: 150.35331689848113 K
Total Energy: -2899511.100728297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1846 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899539.085773783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.085773783 kJ/mol
Kinetic Energy: 28.059838004410267 kJ/mol
Temperature: 140.6176166211587 K
Total Energy: -2899511.0259357784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1848 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899532.7862204863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7862204863 kJ/mol
Kinetic Energy: 22.740247488953173 kJ/mol
Temperature: 113.95929665628479 K
Total Energy: -2899510.0459729973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1850 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899529.584933271 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.584933271 kJ/mol
Kinetic Energy: 20.41869181767106 kJ/mol
Temperature: 102.32517299178912 K
Total Energy: -2899509.1662414535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1852 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899532.7201983053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7201983053 kJ/mol
Kinetic Energy: 23.4262618124485 kJ/mol
Temperature: 117.39715325127753 K
Total Energy: -2899509.293936493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1854 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899537.99717106 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.99717106 kJ/mol
Kinetic Energy: 28.653042018413544 kJ/mol
Temperature: 143.59036844553253 K
Total Energy: -2899509.344129042 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1856 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899538.9959297087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9959297087 kJ/mol
Kinetic Energy: 29.75083687901497 kJ/mol
Temperature: 149.09180066379648 K
Total Energy: -2899509.2450928297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1858 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899534.1397223664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1397223664 kJ/mol
Kinetic Energy: 24.541600339114666 kJ/mol
Temperature: 122.98650288761186 K
Total Energy: -2899509.5981220272 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1860 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899529.611315354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.611315354 kJ/mol
Kinetic Energy: 19.412032961845398 kJ/mol
Temperature: 97.28045502034043 K
Total Energy: -2899510.199282392 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1862 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899532.211225486 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.211225486 kJ/mol
Kinetic Energy: 22.355605386197567 kJ/mol
Temperature: 112.03172117515967 K
Total Energy: -2899509.8556200997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1864 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899538.2664924758 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2664924758 kJ/mol
Kinetic Energy: 27.90831647068262 kJ/mol
Temperature: 139.8582894669458 K
Total Energy: -2899510.358176005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1866 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899539.2009301446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.2009301446 kJ/mol
Kinetic Energy: 29.269785225391388 kJ/mol
Temperature: 146.6810833605254 K
Total Energy: -2899509.9311449192 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1868 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899533.4738043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4738043 kJ/mol
Kinetic Energy: 23.514811277389526 kJ/mol
Temperature: 117.84090544653714 K
Total Energy: -2899509.958993023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1870 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899528.422572534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.422572534 kJ/mol
Kinetic Energy: 19.322562471032143 kJ/mol
Temperature: 96.83208724380131 K
Total Energy: -2899509.100010063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1872 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899529.6884286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6884286 kJ/mol
Kinetic Energy: 20.566496402025223 kJ/mol
Temperature: 103.06587321872188 K
Total Energy: -2899509.121932198 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1874 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899535.2394925384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2394925384 kJ/mol
Kinetic Energy: 26.08498903363943 kJ/mol
Temperature: 130.72096093081237 K
Total Energy: -2899509.1545035047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1876 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899538.583905821 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.583905821 kJ/mol
Kinetic Energy: 28.73424406349659 kJ/mol
Temperature: 143.99730016205018 K
Total Energy: -2899509.8496617577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1878 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899535.962534417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.962534417 kJ/mol
Kinetic Energy: 26.57656864821911 kJ/mol
Temperature: 133.1844375114996 K
Total Energy: -2899509.3859657687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1880 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899530.5890374742 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5890374742 kJ/mol
Kinetic Energy: 21.10599072277546 kJ/mol
Temperature: 105.76946707242216 K
Total Energy: -2899509.4830467515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1882 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899530.2198243565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2198243565 kJ/mol
Kinetic Energy: 20.645988166332245 kJ/mol
Temperature: 103.46423412287633 K
Total Energy: -2899509.57383619 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1884 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899536.2241813517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2241813517 kJ/mol
Kinetic Energy: 25.961211919784546 kJ/mol
Temperature: 130.1006707231574 K
Total Energy: -2899510.262969432 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1886 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899540.635665239 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.635665239 kJ/mol
Kinetic Energy: 30.232423692941666 kJ/mol
Temperature: 151.5051998416501 K
Total Energy: -2899510.403241546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1888 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899537.9693993623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.9693993623 kJ/mol
Kinetic Energy: 28.34460699558258 kJ/mol
Temperature: 142.04469317163517 K
Total Energy: -2899509.6247923668 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1890 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899531.9503650763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9503650763 kJ/mol
Kinetic Energy: 23.812793347984552 kJ/mol
Temperature: 119.33419733782762 K
Total Energy: -2899508.1375717283 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1892 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899530.3018632983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3018632983 kJ/mol
Kinetic Energy: 22.473852716386318 kJ/mol
Temperature: 112.62429971179783 K
Total Energy: -2899507.828010582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1894 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899534.6617896184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6617896184 kJ/mol
Kinetic Energy: 26.06196665763855 kJ/mol
Temperature: 130.6055877899663 K
Total Energy: -2899508.599822961 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1896 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899539.7770427596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.7770427596 kJ/mol
Kinetic Energy: 30.375718370079994 kJ/mol
Temperature: 152.22329935350484 K
Total Energy: -2899509.4013243895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1898 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899539.573981381 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.573981381 kJ/mol
Kinetic Energy: 30.674065217375755 kJ/mol
Temperature: 153.71841926783125 K
Total Energy: -2899508.8999161636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1900 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899533.414434584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.414434584 kJ/mol
Kinetic Energy: 24.94733564555645 kJ/mol
Temperature: 125.01978375551751 K
Total Energy: -2899508.4670989383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1902 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899529.3132642955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3132642955 kJ/mol
Kinetic Energy: 21.755159452557564 kJ/mol
Temperature: 109.02267757038003 K
Total Energy: -2899507.558104843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1904 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899532.74664169 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.74664169 kJ/mol
Kinetic Energy: 25.20929417014122 kJ/mol
Temperature: 126.33254911698951 K
Total Energy: -2899507.53734752 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1906 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899537.874822637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.874822637 kJ/mol
Kinetic Energy: 29.157419502735138 kJ/mol
Temperature: 146.1179796067777 K
Total Energy: -2899508.7174031343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1908 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899536.100021532 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.100021532 kJ/mol
Kinetic Energy: 27.05215160548687 kJ/mol
Temperature: 135.567749273532 K
Total Energy: -2899509.0478699263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1910 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899529.1222714423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1222714423 kJ/mol
Kinetic Energy: 20.16596418619156 kJ/mol
Temperature: 101.0586668491887 K
Total Energy: -2899508.956307256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1912 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899525.2883976134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2883976134 kJ/mol
Kinetic Energy: 16.38351348042488 kJ/mol
Temperature: 82.10348959020622 K
Total Energy: -2899508.904884133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1914 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899528.286599527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.286599527 kJ/mol
Kinetic Energy: 19.683741070330143 kJ/mol
Temperature: 98.64207894082647 K
Total Energy: -2899508.602858457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1916 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899534.381049329 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.381049329 kJ/mol
Kinetic Energy: 25.432672291994095 kJ/mol
Temperature: 127.4519746495006 K
Total Energy: -2899508.948377037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1918 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899537.175297957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.175297957 kJ/mol
Kinetic Energy: 28.13278156518936 kJ/mol
Temperature: 140.9831621978297 K
Total Energy: -2899509.0425163917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1920 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899533.8716284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8716284 kJ/mol
Kinetic Energy: 25.887700095772743 kJ/mol
Temperature: 129.73227738159966 K
Total Energy: -2899507.983928304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1922 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899530.121567883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.121567883 kJ/mol
Kinetic Energy: 22.58963807206601 kJ/mol
Temperature: 113.20454043709184 K
Total Energy: -2899507.531929811 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1924 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899532.891604871 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.891604871 kJ/mol
Kinetic Energy: 24.929424591362476 kJ/mol
Temperature: 124.93002522763388 K
Total Energy: -2899507.9621802797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1926 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899539.5186376353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5186376353 kJ/mol
Kinetic Energy: 31.123453944921494 kJ/mol
Temperature: 155.97046262581375 K
Total Energy: -2899508.3951836904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1928 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899540.968645896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.968645896 kJ/mol
Kinetic Energy: 32.92563298344612 kJ/mol
Temperature: 165.00180917464678 K
Total Energy: -2899508.0430129124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1930 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899535.696854848 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.696854848 kJ/mol
Kinetic Energy: 27.281490560621023 kJ/mol
Temperature: 136.71704661674127 K
Total Energy: -2899508.4153642873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1932 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899530.228464381 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.228464381 kJ/mol
Kinetic Energy: 21.717889428138733 kJ/mol
Temperature: 108.83590450332366 K
Total Energy: -2899508.5105749527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1934 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899530.328268599 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.328268599 kJ/mol
Kinetic Energy: 21.568967759609222 kJ/mol
Temperature: 108.0896061787013 K
Total Energy: -2899508.7593008396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1936 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899535.3769579157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3769579157 kJ/mol
Kinetic Energy: 26.938996374607086 kJ/mol
Temperature: 135.0006890192272 K
Total Energy: -2899508.437961541 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1938 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899539.632799158 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.632799158 kJ/mol
Kinetic Energy: 30.831858336925507 kJ/mol
Temperature: 154.50917552190572 K
Total Energy: -2899508.800940821 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1940 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899538.52869596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.52869596 kJ/mol
Kinetic Energy: 30.310714334249496 kJ/mol
Temperature: 151.8975415003125 K
Total Energy: -2899508.217981626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1942 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 55.02043578028679 kJ/mol
Temperature: 275.7265577821733 K
Total Energy: -2899495.969079787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1944 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899550.5351695265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.5351695265 kJ/mol
Kinetic Energy: 49.77415196597576 kJ/mol
Temperature: 249.4356032167682 K
Total Energy: -2899500.7610175605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1946 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899545.071346943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.071346943 kJ/mol
Kinetic Energy: 44.61898121237755 kJ/mol
Temperature: 223.60124791749143 K
Total Energy: -2899500.4523657304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1948 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899539.493051305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.493051305 kJ/mol
Kinetic Energy: 39.45460842549801 kJ/mol
Temperature: 197.72077802596777 K
Total Energy: -2899500.0384428794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1950 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899536.9016280975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9016280975 kJ/mol
Kinetic Energy: 36.65245747566223 kJ/mol
Temperature: 183.67822411255273 K
Total Energy: -2899500.249170622 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1952 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899535.491454908 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.491454908 kJ/mol
Kinetic Energy: 36.268073827028275 kJ/mol
Temperature: 181.751943835006 K
Total Energy: -2899499.223381081 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1954 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899531.1774332225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1774332225 kJ/mol
Kinetic Energy: 32.7079803943634 kJ/mol
Temperature: 163.9110762800582 K
Total Energy: -2899498.469452828 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1956 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899523.1905829483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1905829483 kJ/mol
Kinetic Energy: 24.817087829113007 kJ/mol
Temperature: 124.36706660456643 K
Total Energy: -2899498.373495119 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1958 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899516.7426634636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.7426634636 kJ/mol
Kinetic Energy: 18.187301367521286 kJ/mol
Temperature: 91.1428986393157 K
Total Energy: -2899498.555362096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1960 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899516.6354916124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6354916124 kJ/mol
Kinetic Energy: 18.250170782208443 kJ/mol
Temperature: 91.45795916283996 K
Total Energy: -2899498.38532083 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1962 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899520.1411559684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.1411559684 kJ/mol
Kinetic Energy: 21.4701147377491 kJ/mol
Temperature: 107.59421927277602 K
Total Energy: -2899498.6710412307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1964 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899521.215655478 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.215655478 kJ/mol
Kinetic Energy: 21.82665336690843 kJ/mol
Temperature: 109.38095846413843 K
Total Energy: -2899499.3890021113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1966 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899518.6227395283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6227395283 kJ/mol
Kinetic Energy: 19.421970020979643 kJ/mol
Temperature: 97.33025308301853 K
Total Energy: -2899499.2007695073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1968 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899516.3366549267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3366549267 kJ/mol
Kinetic Energy: 17.331484086811543 kJ/mol
Temperature: 86.85410031276476 K
Total Energy: -2899499.00517084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1970 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899517.9224286936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.9224286936 kJ/mol
Kinetic Energy: 19.100211322307587 kJ/mol
Temperature: 95.71780823115307 K
Total Energy: -2899498.8222173713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1972 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899522.5440886985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5440886985 kJ/mol
Kinetic Energy: 24.066203266382217 kJ/mol
Temperature: 120.60412265769729 K
Total Energy: -2899498.477885432 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1974 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899525.8695033886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8695033886 kJ/mol
Kinetic Energy: 27.92241705954075 kJ/mol
Temperature: 139.92895242650647 K
Total Energy: -2899497.947086329 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1976 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899524.7864674223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7864674223 kJ/mol
Kinetic Energy: 26.972174882888794 kJ/mol
Temperature: 135.1669580745541 K
Total Energy: -2899497.8142925394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1978 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899522.0747285117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0747285117 kJ/mol
Kinetic Energy: 23.749735444784164 kJ/mol
Temperature: 119.01819223274566 K
Total Energy: -2899498.324993067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1980 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899523.1719025755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1719025755 kJ/mol
Kinetic Energy: 25.267252758145332 kJ/mol
Temperature: 126.62299977841475 K
Total Energy: -2899497.9046498174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1982 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899528.446762794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.446762794 kJ/mol
Kinetic Energy: 29.639658480882645 kJ/mol
Temperature: 148.53464700657761 K
Total Energy: -2899498.8071043133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1984 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899532.486422969 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.486422969 kJ/mol
Kinetic Energy: 33.65804345905781 kJ/mol
Temperature: 168.67217303963764 K
Total Energy: -2899498.82837951 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1986 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899532.171710144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.171710144 kJ/mol
Kinetic Energy: 32.574471563100815 kJ/mol
Temperature: 163.24201704860184 K
Total Energy: -2899499.5972385807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1988 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899530.1776426104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1776426104 kJ/mol
Kinetic Energy: 30.864812687039375 kJ/mol
Temperature: 154.6743212426181 K
Total Energy: -2899499.3128299234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1990 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899530.5707742516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5707742516 kJ/mol
Kinetic Energy: 31.193274050951004 kJ/mol
Temperature: 156.32035548337635 K
Total Energy: -2899499.3775002006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1992 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899534.3043199005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3043199005 kJ/mol
Kinetic Energy: 34.89256401360035 kJ/mol
Temperature: 174.85878530811613 K
Total Energy: -2899499.411755887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1994 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899537.911170694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.911170694 kJ/mol
Kinetic Energy: 38.261087633669376 kJ/mol
Temperature: 191.73962984156407 K
Total Energy: -2899499.6500830604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1996 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899537.5799867627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5799867627 kJ/mol
Kinetic Energy: 37.60803797096014 kJ/mol
Temperature: 188.46697063765166 K
Total Energy: -2899499.9719487918 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1998 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899533.7121293335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7121293335 kJ/mol
Kinetic Energy: 34.45732169598341 kJ/mol
Temperature: 172.67763453503096 K
Total Energy: -2899499.2548076375 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2000 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899531.216544142 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.216544142 kJ/mol
Kinetic Energy: 31.568942181766033 kJ/mol
Temperature: 158.20295926702727 K
Total Energy: -2899499.64760196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2002 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899532.693440031 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.693440031 kJ/mol
Kinetic Energy: 32.93125632405281 kJ/mol
Temperature: 165.02998969206234 K
Total Energy: -2899499.7621837067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2004 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899535.009215279 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.009215279 kJ/mol
Kinetic Energy: 35.1807791814208 kJ/mol
Temperature: 176.3031318494828 K
Total Energy: -2899499.8284360976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2006 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899533.369963895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.369963895 kJ/mol
Kinetic Energy: 33.473369121551514 kJ/mol
Temperature: 167.74670564431108 K
Total Energy: -2899499.8965947735 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2008 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899528.672487933 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.672487933 kJ/mol
Kinetic Energy: 29.388324968516827 kJ/mol
Temperature: 147.2751272801861 K
Total Energy: -2899499.2841629647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.56640328349657 kJ/mol
Step: 2010 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899525.7718313527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7718313527 kJ/mol
Kinetic Energy: 26.47092116251588 kJ/mol
Temperature: 132.65500118192165 K
Total Energy: -2899499.30091019 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2012 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899527.141263144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.141263144 kJ/mol
Kinetic Energy: 27.47016377747059 kJ/mol
Temperature: 137.66255378857394 K
Total Energy: -2899499.6710993666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2014 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899530.643455689 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.643455689 kJ/mol
Kinetic Energy: 30.917719766497612 kJ/mol
Temperature: 154.93945703615455 K
Total Energy: -2899499.7257359223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2016 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899532.077747753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.077747753 kJ/mol
Kinetic Energy: 31.687766581773758 kJ/mol
Temperature: 158.79842970142175 K
Total Energy: -2899500.389981171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2018 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899529.6645771945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6645771945 kJ/mol
Kinetic Energy: 29.228123754262924 kJ/mol
Temperature: 146.47230322522688 K
Total Energy: -2899500.43645344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2020 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899526.8713600934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8713600934 kJ/mol
Kinetic Energy: 26.971609324216843 kJ/mol
Temperature: 135.16412386316284 K
Total Energy: -2899499.899750769 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2022 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899527.6525124195 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6525124195 kJ/mol
Kinetic Energy: 28.248369842767715 kJ/mol
Temperature: 141.56241529614974 K
Total Energy: -2899499.4041425767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2024 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899530.320450131 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.320450131 kJ/mol
Kinetic Energy: 30.912910506129265 kJ/mol
Temperature: 154.91535615821644 K
Total Energy: -2899499.4075396247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2026 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899530.0419680625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0419680625 kJ/mol
Kinetic Energy: 32.09264773130417 kJ/mol
Temperature: 160.82743009168962 K
Total Energy: -2899497.949320331 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2028 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899525.8259526626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8259526626 kJ/mol
Kinetic Energy: 27.768060192465782 kJ/mol
Temperature: 139.15541642983464 K
Total Energy: -2899498.05789247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2030 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899521.6899645454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6899645454 kJ/mol
Kinetic Energy: 23.785142958164215 kJ/mol
Temperature: 119.19563160859673 K
Total Energy: -2899497.9048215873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2032 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899521.075222953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.075222953 kJ/mol
Kinetic Energy: 23.281373493373394 kJ/mol
Temperature: 116.67106744488815 K
Total Energy: -2899497.79384946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2034 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899523.9536832934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9536832934 kJ/mol
Kinetic Energy: 26.495050475001335 kJ/mol
Temperature: 132.77592156684614 K
Total Energy: -2899497.4586328184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2036 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899526.450436818 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.450436818 kJ/mol
Kinetic Energy: 29.123547941446304 kJ/mol
Temperature: 145.94823742156177 K
Total Energy: -2899497.3268888765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2038 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899525.278269076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.278269076 kJ/mol
Kinetic Energy: 28.616225212812424 kJ/mol
Temperature: 143.40586661574935 K
Total Energy: -2899496.662043863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2040 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899522.0537388106 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0537388106 kJ/mol
Kinetic Energy: 25.456918880343437 kJ/mol
Temperature: 127.5734827446059 K
Total Energy: -2899496.5968199302 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2042 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899522.804389853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.804389853 kJ/mol
Kinetic Energy: 26.501048050820827 kJ/mol
Temperature: 132.80597750719437 K
Total Energy: -2899496.303341802 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2044 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899528.1789875147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1789875147 kJ/mol
Kinetic Energy: 31.435512006282806 kJ/mol
Temperature: 157.53429420706343 K
Total Energy: -2899496.7434755084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2046 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899532.4023530064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4023530064 kJ/mol
Kinetic Energy: 35.63113224506378 kJ/mol
Temperature: 178.5600078313598 K
Total Energy: -2899496.7712207614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2048 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899531.56184743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.56184743 kJ/mol
Kinetic Energy: 34.87627625465393 kJ/mol
Temperature: 174.77716167783052 K
Total Energy: -2899496.6855711755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2050 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899528.2100433204 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2100433204 kJ/mol
Kinetic Energy: 31.61287546157837 kJ/mol
Temperature: 158.42312422651813 K
Total Energy: -2899496.597167859 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2052 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899527.500219983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.500219983 kJ/mol
Kinetic Energy: 30.730120718479156 kJ/mol
Temperature: 153.9993328982815 K
Total Energy: -2899496.7700992646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2054 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899531.4612798938 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4612798938 kJ/mol
Kinetic Energy: 35.23035788536072 kJ/mol
Temperature: 176.55158799460028 K
Total Energy: -2899496.2309220084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2056 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899536.386059593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.386059593 kJ/mol
Kinetic Energy: 40.8746497631073 kJ/mol
Temperature: 204.8370995231466 K
Total Energy: -2899495.51140983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2058 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899537.1147620003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1147620003 kJ/mol
Kinetic Energy: 42.269217222929 kJ/mol
Temperature: 211.82576255059277 K
Total Energy: -2899494.8455447773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2060 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899533.162625255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.162625255 kJ/mol
Kinetic Energy: 37.83425170183182 kJ/mol
Temperature: 189.60060639410742 K
Total Energy: -2899495.328373553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2062 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899530.514594711 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.514594711 kJ/mol
Kinetic Energy: 35.209965467453 kJ/mol
Temperature: 176.44939448931794 K
Total Energy: -2899495.3046292434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2064 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899532.535504309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.535504309 kJ/mol
Kinetic Energy: 37.00072989612818 kJ/mol
Temperature: 185.423538454464 K
Total Energy: -2899495.534774413 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2066 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899534.2275130297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2275130297 kJ/mol
Kinetic Energy: 38.02962150424719 kJ/mol
Temperature: 190.5796724874711 K
Total Energy: -2899496.1978915255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.20944996716229344 kJ/mol
Step: 2068 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899530.571015342 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.571015342 kJ/mol
Kinetic Energy: 34.17496131360531 kJ/mol
Temperature: 171.26262836172353 K
Total Energy: -2899496.3960540285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2070 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899523.6160047967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6160047967 kJ/mol
Kinetic Energy: 26.503775656223297 kJ/mol
Temperature: 132.81964648741865 K
Total Energy: -2899497.1122291405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2072 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899518.51928761 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.51928761 kJ/mol
Kinetic Energy: 21.61768964678049 kJ/mol
Temperature: 108.33376851671024 K
Total Energy: -2899496.901597963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2074 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899518.387907318 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.387907318 kJ/mol
Kinetic Energy: 21.01441651582718 kJ/mol
Temperature: 105.31055684197051 K
Total Energy: -2899497.373490802 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2076 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899521.236200543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.236200543 kJ/mol
Kinetic Energy: 23.939684122800827 kJ/mol
Temperature: 119.97009118450885 K
Total Energy: -2899497.2965164203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2078 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899522.5332011553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5332011553 kJ/mol
Kinetic Energy: 25.77325341105461 kJ/mol
Temperature: 129.15874520252123 K
Total Energy: -2899496.759947744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2080 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899520.081962977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.081962977 kJ/mol
Kinetic Energy: 23.198677986860275 kJ/mol
Temperature: 116.25665147323049 K
Total Energy: -2899496.88328499 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2082 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899517.8644647375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.8644647375 kJ/mol
Kinetic Energy: 21.03600712493062 kJ/mol
Temperature: 105.41875490045709 K
Total Energy: -2899496.8284576125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2084 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899521.5679807356 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5679807356 kJ/mol
Kinetic Energy: 24.810810089111328 kJ/mol
Temperature: 124.3356066639686 K
Total Energy: -2899496.7571706465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2086 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899528.8437389634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8437389634 kJ/mol
Kinetic Energy: 32.123067673295736 kJ/mol
Temperature: 160.97987501100582 K
Total Energy: -2899496.72067129 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2088 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899532.774010507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.774010507 kJ/mol
Kinetic Energy: 35.579412100836635 kJ/mol
Temperature: 178.30082018347028 K
Total Energy: -2899497.194598406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2090 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899531.491531127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.491531127 kJ/mol
Kinetic Energy: 35.01752237230539 kJ/mol
Temperature: 175.48499514493818 K
Total Energy: -2899496.474008755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2092 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899529.251202802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.251202802 kJ/mol
Kinetic Energy: 33.09615594148636 kJ/mol
Temperature: 165.85635908099474 K
Total Energy: -2899496.1550468607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2094 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899530.287542322 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.287542322 kJ/mol
Kinetic Energy: 34.33654624223709 kJ/mol
Temperature: 172.07238669113832 K
Total Energy: -2899495.95099608 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2096 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899534.1276708283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1276708283 kJ/mol
Kinetic Energy: 38.094535917043686 kJ/mol
Temperature: 190.90498120843986 K
Total Energy: -2899496.033134911 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2098 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899536.248887835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.248887835 kJ/mol
Kinetic Energy: 41.21508225798607 kJ/mol
Temperature: 206.54312526865246 K
Total Energy: -2899495.033805577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2100 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899533.0469247997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0469247997 kJ/mol
Kinetic Energy: 38.03057503700256 kJ/mol
Temperature: 190.5844509720586 K
Total Energy: -2899495.0163497627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2102 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899527.4401794528 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4401794528 kJ/mol
Kinetic Energy: 32.663271993398666 kJ/mol
Temperature: 163.68702691863226 K
Total Energy: -2899494.7769074594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2104 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899525.7814545976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7814545976 kJ/mol
Kinetic Energy: 30.888182550668716 kJ/mol
Temperature: 154.7914357649401 K
Total Energy: -2899494.893272047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2106 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899528.22294108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.22294108 kJ/mol
Kinetic Energy: 32.81456598639488 kJ/mol
Temperature: 164.44521378702694 K
Total Energy: -2899495.4083750937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2108 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899528.9568532975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9568532975 kJ/mol
Kinetic Energy: 33.221485286951065 kJ/mol
Temperature: 166.4844280616199 K
Total Energy: -2899495.7353680106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2110 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899525.2926519974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2926519974 kJ/mol
Kinetic Energy: 29.342135816812515 kJ/mol
Temperature: 147.04365736131513 K
Total Energy: -2899495.9505161806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2112 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899520.8650909066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8650909066 kJ/mol
Kinetic Energy: 24.76532417535782 kJ/mol
Temperature: 124.10766091528507 K
Total Energy: -2899496.0997667313 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2114 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899520.291423929 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.291423929 kJ/mol
Kinetic Energy: 23.906097948551178 kJ/mol
Temperature: 119.80177917309715 K
Total Energy: -2899496.3853259804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2116 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899524.344502616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.344502616 kJ/mol
Kinetic Energy: 28.291836261749268 kJ/mol
Temperature: 141.78024065349078 K
Total Energy: -2899496.0526663545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2118 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899528.6218356723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6218356723 kJ/mol
Kinetic Energy: 32.22149154543877 kJ/mol
Temperature: 161.47311129830027 K
Total Energy: -2899496.400344127 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2120 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899528.518873165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.518873165 kJ/mol
Kinetic Energy: 32.3361898958683 kJ/mol
Temperature: 162.0479046618701 K
Total Energy: -2899496.182683269 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2122 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899525.3899796526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3899796526 kJ/mol
Kinetic Energy: 30.21806091070175 kJ/mol
Temperature: 151.43322293977675 K
Total Energy: -2899495.171918742 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2124 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899525.4142391616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4142391616 kJ/mol
Kinetic Energy: 30.164474420249462 kJ/mol
Temperature: 151.16468238122795 K
Total Energy: -2899495.2497647414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2126 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899530.6820530905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6820530905 kJ/mol
Kinetic Energy: 35.431999653577805 kJ/mol
Temperature: 177.56208509203563 K
Total Energy: -2899495.250053437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2128 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899535.3460855153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3460855153 kJ/mol
Kinetic Energy: 40.08800469338894 kJ/mol
Temperature: 200.89494722657258 K
Total Energy: -2899495.258080822 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2130 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899534.547142479 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.547142479 kJ/mol
Kinetic Energy: 39.20172739028931 kJ/mol
Temperature: 196.45350312387637 K
Total Energy: -2899495.345415089 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2132 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899530.289862331 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.289862331 kJ/mol
Kinetic Energy: 34.77974158525467 kJ/mol
Temperature: 174.2933928431672 K
Total Energy: -2899495.5101207457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2134 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 66.84509485960007 kJ/mol
Temperature: 334.984040909105 K
Total Energy: -2899484.1444207076 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2136 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899547.5456245462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.5456245462 kJ/mol
Kinetic Energy: 61.143983364105225 kJ/mol
Temperature: 306.4137864955916 K
Total Energy: -2899486.401641182 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2138 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899541.325782594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.325782594 kJ/mol
Kinetic Energy: 54.57331192493439 kJ/mol
Temperature: 273.4858644872143 K
Total Energy: -2899486.752470669 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2140 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899536.7759109647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7759109647 kJ/mol
Kinetic Energy: 49.5177041888237 kJ/mol
Temperature: 248.15045412912025 K
Total Energy: -2899487.258206776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2142 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899533.9971535783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9971535783 kJ/mol
Kinetic Energy: 47.276077806949615 kJ/mol
Temperature: 236.91688395937436 K
Total Energy: -2899486.7210757714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2144 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899530.2623900096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2623900096 kJ/mol
Kinetic Energy: 43.094272285699844 kJ/mol
Temperature: 215.9604006939 K
Total Energy: -2899487.168117724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2146 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899525.048652975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.048652975 kJ/mol
Kinetic Energy: 37.61578917503357 kJ/mol
Temperature: 188.50581461966533 K
Total Energy: -2899487.4328638 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2148 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899520.578448358 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.578448358 kJ/mol
Kinetic Energy: 33.4629385471344 kJ/mol
Temperature: 167.69443440474464 K
Total Energy: -2899487.115509811 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2150 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899519.7518036813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7518036813 kJ/mol
Kinetic Energy: 32.757262855768204 kJ/mol
Temperature: 164.1580478507023 K
Total Energy: -2899486.9945408255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2152 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899522.605959649 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.605959649 kJ/mol
Kinetic Energy: 35.29313951358199 kJ/mol
Temperature: 176.86620858958318 K
Total Energy: -2899487.3128201356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2154 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899525.8344585635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8344585635 kJ/mol
Kinetic Energy: 38.19699576497078 kJ/mol
Temperature: 191.4184431754195 K
Total Energy: -2899487.6374627985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2156 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899526.267971349 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.267971349 kJ/mol
Kinetic Energy: 38.82099936902523 kJ/mol
Temperature: 194.5455424677019 K
Total Energy: -2899487.44697198 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2158 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899524.982244601 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.982244601 kJ/mol
Kinetic Energy: 37.7573317438364 kJ/mol
Temperature: 189.21513370669507 K
Total Energy: -2899487.224912857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2160 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899525.0945257205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0945257205 kJ/mol
Kinetic Energy: 37.75763273239136 kJ/mol
Temperature: 189.21664206512614 K
Total Energy: -2899487.336892988 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2162 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899526.5375702544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5375702544 kJ/mol
Kinetic Energy: 39.13926237821579 kJ/mol
Temperature: 196.14046920263246 K
Total Energy: -2899487.398307876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2164 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899527.0451699756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0451699756 kJ/mol
Kinetic Energy: 39.439942955970764 kJ/mol
Temperature: 197.64728425272406 K
Total Energy: -2899487.6052270196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2166 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899525.4976857095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4976857095 kJ/mol
Kinetic Energy: 37.216473400592804 kJ/mol
Temperature: 186.5047042614278 K
Total Energy: -2899488.281212309 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2168 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899523.268149151 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.268149151 kJ/mol
Kinetic Energy: 35.20699092745781 kJ/mol
Temperature: 176.434488033885 K
Total Energy: -2899488.0611582235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2170 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899522.5913754827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5913754827 kJ/mol
Kinetic Energy: 35.72021721303463 kJ/mol
Temperature: 179.00644361872477 K
Total Energy: -2899486.8711582697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2172 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899524.433868165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.433868165 kJ/mol
Kinetic Energy: 37.88048793375492 kJ/mol
Temperature: 189.83231224834464 K
Total Energy: -2899486.5533802314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2174 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899526.912494687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.912494687 kJ/mol
Kinetic Energy: 39.935231402516365 kJ/mol
Temperature: 200.12934708153625 K
Total Energy: -2899486.9772632844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2176 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899527.544415957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.544415957 kJ/mol
Kinetic Energy: 40.533314019441605 kJ/mol
Temperature: 203.1265472835244 K
Total Energy: -2899487.0111019374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2178 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899526.7228664984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7228664984 kJ/mol
Kinetic Energy: 38.602054446935654 kJ/mol
Temperature: 193.44833324252025 K
Total Energy: -2899488.1208120515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2180 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899527.0343269934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0343269934 kJ/mol
Kinetic Energy: 37.82203769683838 kJ/mol
Temperature: 189.53939776306305 K
Total Energy: -2899489.2122892966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2182 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899529.0033390997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0033390997 kJ/mol
Kinetic Energy: 39.61299476027489 kJ/mol
Temperature: 198.51450708805947 K
Total Energy: -2899489.3903443394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2184 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899530.9565723976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9565723976 kJ/mol
Kinetic Energy: 41.500577837228775 kJ/mol
Temperature: 207.97384300489443 K
Total Energy: -2899489.4559945604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2186 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899531.5266690813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5266690813 kJ/mol
Kinetic Energy: 42.03296110033989 kJ/mol
Temperature: 210.64180087321546 K
Total Energy: -2899489.493707981 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2188 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899530.5652448367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5652448367 kJ/mol
Kinetic Energy: 41.9112144112587 kJ/mol
Temperature: 210.03168583094674 K
Total Energy: -2899488.6540304255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2190 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899529.67511471 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.67511471 kJ/mol
Kinetic Energy: 42.184496343135834 kJ/mol
Temperature: 211.40119672834211 K
Total Energy: -2899487.4906183667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2192 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899530.8779060054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8779060054 kJ/mol
Kinetic Energy: 43.530572175979614 kJ/mol
Temperature: 218.14685133176798 K
Total Energy: -2899487.3473338294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2194 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899534.0948327533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0948327533 kJ/mol
Kinetic Energy: 47.13069927692413 kJ/mol
Temperature: 236.1883415352571 K
Total Energy: -2899486.9641334764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2196 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899536.115546594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.115546594 kJ/mol
Kinetic Energy: 48.564605832099915 kJ/mol
Temperature: 243.37414646451518 K
Total Energy: -2899487.550940762 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2198 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899535.7937573916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7937573916 kJ/mol
Kinetic Energy: 47.69397446513176 kJ/mol
Temperature: 239.01110959454317 K
Total Energy: -2899488.0997829265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2200 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899534.7231420274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7231420274 kJ/mol
Kinetic Energy: 46.07896468043327 kJ/mol
Temperature: 230.91773333526265 K
Total Energy: -2899488.644177347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2202 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899534.9061578815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9061578815 kJ/mol
Kinetic Energy: 46.08344724774361 kJ/mol
Temperature: 230.94019704055646 K
Total Energy: -2899488.8227106337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2204 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899535.7457503015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7457503015 kJ/mol
Kinetic Energy: 46.723178029060364 kJ/mol
Temperature: 234.14611069315185 K
Total Energy: -2899489.0225722725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2206 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899535.15819785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.15819785 kJ/mol
Kinetic Energy: 47.34016387164593 kJ/mol
Temperature: 237.23804153964295 K
Total Energy: -2899487.8180339783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.4991651787102791 kJ/mol
Step: 2208 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899532.089524668 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.089524668 kJ/mol
Kinetic Energy: 45.33098837733269 kJ/mol
Temperature: 227.1693636898435 K
Total Energy: -2899486.758536291 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2210 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899528.288766476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.288766476 kJ/mol
Kinetic Energy: 41.52536341547966 kJ/mol
Temperature: 208.09805216603317 K
Total Energy: -2899486.7634030604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2212 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899526.0589243094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0589243094 kJ/mol
Kinetic Energy: 39.77630656957626 kJ/mol
Temperature: 199.332919417683 K
Total Energy: -2899486.28261774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2214 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899526.051405985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.051405985 kJ/mol
Kinetic Energy: 40.07615411281586 kJ/mol
Temperature: 200.8355598418164 K
Total Energy: -2899485.975251872 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2216 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899526.390379141 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.390379141 kJ/mol
Kinetic Energy: 40.50815999507904 kJ/mol
Temperature: 203.00049171065405 K
Total Energy: -2899485.882219146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2218 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899526.189787076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.189787076 kJ/mol
Kinetic Energy: 40.050862312316895 kJ/mol
Temperature: 200.70881382476304 K
Total Energy: -2899486.1389247635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2220 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899526.1984265298 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1984265298 kJ/mol
Kinetic Energy: 40.36676758527756 kJ/mol
Temperature: 202.29192512265445 K
Total Energy: -2899485.8316589445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2222 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899527.5783011196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5783011196 kJ/mol
Kinetic Energy: 40.99928319454193 kJ/mol
Temperature: 205.46168103630075 K
Total Energy: -2899486.579017925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2224 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899530.1831183834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1831183834 kJ/mol
Kinetic Energy: 44.1887092590332 kJ/mol
Temperature: 221.44500537009318 K
Total Energy: -2899485.9944091244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2226 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899532.0622511213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0622511213 kJ/mol
Kinetic Energy: 46.07787573337555 kJ/mol
Temperature: 230.91227624246474 K
Total Energy: -2899485.984375388 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2228 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899532.003345809 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.003345809 kJ/mol
Kinetic Energy: 45.36835107952356 kJ/mol
Temperature: 227.3566011974792 K
Total Energy: -2899486.6349947294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2230 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899530.255930644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.255930644 kJ/mol
Kinetic Energy: 42.99419741332531 kJ/mol
Temperature: 215.45889066968812 K
Total Energy: -2899487.2617332307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2232 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899528.1205381835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1205381835 kJ/mol
Kinetic Energy: 40.76598593592644 kJ/mol
Temperature: 204.29254725635502 K
Total Energy: -2899487.3545522476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2234 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899526.612445748 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.612445748 kJ/mol
Kinetic Energy: 39.55232025682926 kJ/mol
Temperature: 198.21044602887392 K
Total Energy: -2899487.060125491 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2236 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899525.0376244704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0376244704 kJ/mol
Kinetic Energy: 37.35864604264498 kJ/mol
Temperature: 187.21718086485535 K
Total Energy: -2899487.678978428 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2238 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899522.677314542 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.677314542 kJ/mol
Kinetic Energy: 34.83944995701313 kJ/mol
Temperature: 174.59261228013204 K
Total Energy: -2899487.8378645848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2240 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899520.081878707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.081878707 kJ/mol
Kinetic Energy: 32.434010684490204 kJ/mol
Temperature: 162.53811868769063 K
Total Energy: -2899487.6478680223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2242 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899519.1064056805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1064056805 kJ/mol
Kinetic Energy: 32.2332923412323 kJ/mol
Temperature: 161.5322491941947 K
Total Energy: -2899486.8731133393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2244 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899520.498980512 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.498980512 kJ/mol
Kinetic Energy: 33.88370817899704 kJ/mol
Temperature: 169.8030575111855 K
Total Energy: -2899486.615272333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2246 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899523.2173061566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2173061566 kJ/mol
Kinetic Energy: 36.10435439646244 kJ/mol
Temperature: 180.93148877332237 K
Total Energy: -2899487.11295176 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2248 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899525.461801494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.461801494 kJ/mol
Kinetic Energy: 38.56120513379574 kJ/mol
Temperature: 193.2436231136363 K
Total Energy: -2899486.90059636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2250 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899526.683108998 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.683108998 kJ/mol
Kinetic Energy: 39.971693240106106 kJ/mol
Temperature: 200.31207004304056 K
Total Energy: -2899486.711415758 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2252 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899527.546325962 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.546325962 kJ/mol
Kinetic Energy: 41.84654423594475 kJ/mol
Temperature: 209.70760106902864 K
Total Energy: -2899485.699781726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2254 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899528.848960094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.848960094 kJ/mol
Kinetic Energy: 43.266568303108215 kJ/mol
Temperature: 216.82383601799114 K
Total Energy: -2899485.582391791 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2256 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899529.9608814847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9608814847 kJ/mol
Kinetic Energy: 43.973276257514954 kJ/mol
Temperature: 220.36539560148805 K
Total Energy: -2899485.987605227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2258 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899530.1475623474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1475623474 kJ/mol
Kinetic Energy: 44.458830177783966 kJ/mol
Temperature: 222.79867533027897 K
Total Energy: -2899485.6887321696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2260 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899529.085755096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.085755096 kJ/mol
Kinetic Energy: 42.898227870464325 kJ/mol
Temperature: 214.97795388084376 K
Total Energy: -2899486.1875272254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.8587961384710614 kJ/mol
Step: 2262 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899527.889335072 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.889335072 kJ/mol
Kinetic Energy: 42.287371933460236 kJ/mol
Temperature: 211.91674212520573 K
Total Energy: -2899485.6019631387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2264 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899527.7785436423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7785436423 kJ/mol
Kinetic Energy: 42.13827809691429 kJ/mol
Temperature: 211.16958100671673 K
Total Energy: -2899485.6402655453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2266 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899528.3766989987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3766989987 kJ/mol
Kinetic Energy: 43.05655834078789 kJ/mol
Temperature: 215.771402986712 K
Total Energy: -2899485.320140658 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2268 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 45.44443701207638 kJ/mol
Temperature: 227.73789429305208 K
Total Energy: -2899505.545078555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2270 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899549.449616308 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899549.449616308 kJ/mol
Kinetic Energy: 42.23769025504589 kJ/mol
Temperature: 211.66776993914868 K
Total Energy: -2899507.211926053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2272 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899542.9937695935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.9937695935 kJ/mol
Kinetic Energy: 35.00573733448982 kJ/mol
Temperature: 175.42593621775708 K
Total Energy: -2899507.988032259 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2274 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899537.377176954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.377176954 kJ/mol
Kinetic Energy: 30.759025126695633 kJ/mol
Temperature: 154.14418295025283 K
Total Energy: -2899506.6181518272 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2276 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899536.3250059774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3250059774 kJ/mol
Kinetic Energy: 29.970498859882355 kJ/mol
Temperature: 150.1926033201411 K
Total Energy: -2899506.3545071175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2278 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899537.978751362 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.978751362 kJ/mol
Kinetic Energy: 31.89174985140562 kJ/mol
Temperature: 159.8206608775859 K
Total Energy: -2899506.0870015104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2280 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899537.2009306466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2009306466 kJ/mol
Kinetic Energy: 30.173067927360535 kJ/mol
Temperature: 151.2077474369915 K
Total Energy: -2899507.0278627193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2282 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899532.3381078285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3381078285 kJ/mol
Kinetic Energy: 25.99393340945244 kJ/mol
Temperature: 130.26464949911008 K
Total Energy: -2899506.344174419 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2284 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899529.297673219 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.297673219 kJ/mol
Kinetic Energy: 22.94695842033252 kJ/mol
Temperature: 114.9951970950377 K
Total Energy: -2899506.3507147986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2286 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899533.231221339 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.231221339 kJ/mol
Kinetic Energy: 26.724151879549026 kJ/mol
Temperature: 133.92402846136895 K
Total Energy: -2899506.5070694597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2288 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899539.9422204914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.9422204914 kJ/mol
Kinetic Energy: 33.9715470969677 kJ/mol
Temperature: 170.24324890821615 K
Total Energy: -2899505.9706733944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2290 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899541.951833387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.951833387 kJ/mol
Kinetic Energy: 36.217068672180176 kJ/mol
Temperature: 181.49633924780184 K
Total Energy: -2899505.7347647147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2292 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899538.5230540736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5230540736 kJ/mol
Kinetic Energy: 33.30495223402977 kJ/mol
Temperature: 166.90270999051083 K
Total Energy: -2899505.2181018395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2294 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899535.023074727 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.023074727 kJ/mol
Kinetic Energy: 29.995715856552124 kJ/mol
Temperature: 150.31897446916517 K
Total Energy: -2899505.0273588705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2296 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899535.8906876426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8906876426 kJ/mol
Kinetic Energy: 30.537789165973663 kJ/mol
Temperature: 153.03549253291237 K
Total Energy: -2899505.3528984766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2298 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899539.835606147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.835606147 kJ/mol
Kinetic Energy: 34.93875393271446 kJ/mol
Temperature: 175.09025907274474 K
Total Energy: -2899504.8968522144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2300 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899541.7091022506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.7091022506 kJ/mol
Kinetic Energy: 37.797855734825134 kJ/mol
Temperature: 189.41821353302612 K
Total Energy: -2899503.911246516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2302 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899538.169323652 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.169323652 kJ/mol
Kinetic Energy: 33.949810072779655 kJ/mol
Temperature: 170.13431711276962 K
Total Energy: -2899504.2195135793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2304 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899532.885498627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.885498627 kJ/mol
Kinetic Energy: 28.81600422784686 kJ/mol
Temperature: 144.40702880851217 K
Total Energy: -2899504.0694943992 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2306 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899533.2622884274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2622884274 kJ/mol
Kinetic Energy: 29.467081729322672 kJ/mol
Temperature: 147.66980482592174 K
Total Energy: -2899503.795206698 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2308 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899538.1213234123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1213234123 kJ/mol
Kinetic Energy: 33.97043299674988 kJ/mol
Temperature: 170.23766576417654 K
Total Energy: -2899504.1508904155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2310 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899540.093501595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.093501595 kJ/mol
Kinetic Energy: 36.200741678476334 kJ/mol
Temperature: 181.41451899848815 K
Total Energy: -2899503.8927599164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2312 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899536.142337991 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.142337991 kJ/mol
Kinetic Energy: 31.687194541096687 kJ/mol
Temperature: 158.7955630064463 K
Total Energy: -2899504.45514345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2314 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899530.8825267726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8825267726 kJ/mol
Kinetic Energy: 26.15308769606054 kJ/mol
Temperature: 131.0622270351726 K
Total Energy: -2899504.7294390765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2316 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899529.839720065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.839720065 kJ/mol
Kinetic Energy: 25.2154478430748 kJ/mol
Temperature: 126.36338731431802 K
Total Energy: -2899504.6242722217 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2318 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899533.2784118904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2784118904 kJ/mol
Kinetic Energy: 28.186040088534355 kJ/mol
Temperature: 141.2500591990297 K
Total Energy: -2899505.092371802 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2320 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899536.6950039496 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6950039496 kJ/mol
Kinetic Energy: 32.414161786437035 kJ/mol
Temperature: 162.43864894961322 K
Total Energy: -2899504.280842163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2322 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899535.490694545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.490694545 kJ/mol
Kinetic Energy: 30.67905566096306 kJ/mol
Temperature: 153.7434281179543 K
Total Energy: -2899504.8116388842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2324 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899531.1236922825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1236922825 kJ/mol
Kinetic Energy: 27.040693731978536 kJ/mol
Temperature: 135.51032988058913 K
Total Energy: -2899504.0829985505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2326 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899530.371238518 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.371238518 kJ/mol
Kinetic Energy: 25.848744839429855 kJ/mol
Temperature: 129.5370590306975 K
Total Energy: -2899504.5224936786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2328 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899535.509936707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.509936707 kJ/mol
Kinetic Energy: 30.650279819965363 kJ/mol
Temperature: 153.59922236107394 K
Total Energy: -2899504.859656887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2330 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899539.8704386563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8704386563 kJ/mol
Kinetic Energy: 35.58446291089058 kJ/mol
Temperature: 178.32613155097283 K
Total Energy: -2899504.2859757454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2332 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899538.0247379355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0247379355 kJ/mol
Kinetic Energy: 33.532847583293915 kJ/mol
Temperature: 168.04477292214764 K
Total Energy: -2899504.491890352 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2334 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899532.545817171 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.545817171 kJ/mol
Kinetic Energy: 28.249846801161766 kJ/mol
Temperature: 141.5698168488311 K
Total Energy: -2899504.29597037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2336 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899529.8224473526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8224473526 kJ/mol
Kinetic Energy: 26.0095227137208 kJ/mol
Temperature: 130.3427729298531 K
Total Energy: -2899503.812924639 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2338 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899532.6227370934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6227370934 kJ/mol
Kinetic Energy: 28.477327927947044 kJ/mol
Temperature: 142.70980396742436 K
Total Energy: -2899504.1454091654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2340 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899537.473766354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.473766354 kJ/mol
Kinetic Energy: 33.62709179520607 kJ/mol
Temperature: 168.5170634769735 K
Total Energy: -2899503.8466745587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2342 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899537.348867778 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.348867778 kJ/mol
Kinetic Energy: 33.49479000270367 kJ/mol
Temperature: 167.8540531369469 K
Total Energy: -2899503.8540777755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2344 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899531.4890003847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4890003847 kJ/mol
Kinetic Energy: 27.163015484809875 kJ/mol
Temperature: 136.12332676750492 K
Total Energy: -2899504.3259849 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2346 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899527.8616426676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8616426676 kJ/mol
Kinetic Energy: 23.477979876101017 kJ/mol
Temperature: 117.65633047268327 K
Total Energy: -2899504.3836627915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2348 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899532.3716459484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3716459484 kJ/mol
Kinetic Energy: 28.292222887277603 kJ/mol
Temperature: 141.78217816860797 K
Total Energy: -2899504.079423061 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2350 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899539.1142868637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1142868637 kJ/mol
Kinetic Energy: 34.23442116379738 kJ/mol
Temperature: 171.56060237060217 K
Total Energy: -2899504.8798657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2352 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899539.4661222952 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4661222952 kJ/mol
Kinetic Energy: 34.684445679187775 kJ/mol
Temperature: 173.81583188280902 K
Total Energy: -2899504.781676616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2354 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899533.9969496923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9969496923 kJ/mol
Kinetic Energy: 29.92382375150919 kJ/mol
Temperature: 149.95869810322796 K
Total Energy: -2899504.0731259407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2356 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899529.561788081 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.561788081 kJ/mol
Kinetic Energy: 26.314247354865074 kJ/mol
Temperature: 131.86985418943527 K
Total Energy: -2899503.2475407263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2358 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899531.2439599675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2439599675 kJ/mol
Kinetic Energy: 28.395530611276627 kJ/mol
Temperature: 142.29988913775242 K
Total Energy: -2899502.8484293562 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2360 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899536.9497322026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9497322026 kJ/mol
Kinetic Energy: 33.535206109285355 kJ/mol
Temperature: 168.0565923169568 K
Total Energy: -2899503.4145260933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2362 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899539.830226642 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.830226642 kJ/mol
Kinetic Energy: 36.27235643565655 kJ/mol
Temperature: 181.77340547773304 K
Total Energy: -2899503.5578702064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2364 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899536.0646015154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0646015154 kJ/mol
Kinetic Energy: 32.61912629939616 kJ/mol
Temperature: 163.46579747768735 K
Total Energy: -2899503.445475216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2366 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899530.7322585797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7322585797 kJ/mol
Kinetic Energy: 27.854812934994698 kJ/mol
Temperature: 139.59016462359997 K
Total Energy: -2899502.8774456447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2368 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899532.142929045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.142929045 kJ/mol
Kinetic Energy: 29.742339372634888 kJ/mol
Temperature: 149.04921670111636 K
Total Energy: -2899502.4005896724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2370 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899538.978434402 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.978434402 kJ/mol
Kinetic Energy: 36.73010367155075 kJ/mol
Temperature: 184.06733623087027 K
Total Energy: -2899502.2483307305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2372 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899542.0919590564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.0919590564 kJ/mol
Kinetic Energy: 39.78808054327965 kJ/mol
Temperature: 199.39192289874623 K
Total Energy: -2899502.303878513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2374 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899538.2399081667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2399081667 kJ/mol
Kinetic Energy: 36.55687516927719 kJ/mol
Temperature: 183.19922790049674 K
Total Energy: -2899501.6830329974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2376 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899532.7970226533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7970226533 kJ/mol
Kinetic Energy: 31.19593581557274 kJ/mol
Temperature: 156.3336945125274 K
Total Energy: -2899501.6010868377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2378 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899531.714516671 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.714516671 kJ/mol
Kinetic Energy: 29.464490596204996 kJ/mol
Temperature: 147.65681975582623 K
Total Energy: -2899502.2500260747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2380 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899535.855609402 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.855609402 kJ/mol
Kinetic Energy: 33.66290183365345 kJ/mol
Temperature: 168.6965200460667 K
Total Energy: -2899502.1927075684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2382 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899539.7200104026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.7200104026 kJ/mol
Kinetic Energy: 35.92836747318506 kJ/mol
Temperature: 180.04955703501847 K
Total Energy: -2899503.7916429294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2384 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899537.756704014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.756704014 kJ/mol
Kinetic Energy: 33.49486683309078 kJ/mol
Temperature: 167.85443816076346 K
Total Energy: -2899504.2618371807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2386 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899531.467251812 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.467251812 kJ/mol
Kinetic Energy: 27.746739573776722 kJ/mol
Temperature: 139.04857138730543 K
Total Energy: -2899503.7205122383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2388 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899529.539159715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.539159715 kJ/mol
Kinetic Energy: 25.963223934173584 kJ/mol
Temperature: 130.11075362769697 K
Total Energy: -2899503.575935781 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2390 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899535.3875918984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3875918984 kJ/mol
Kinetic Energy: 31.56845010817051 kJ/mol
Temperature: 158.2004933149361 K
Total Energy: -2899503.8191417903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2392 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899541.7013916043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.7013916043 kJ/mol
Kinetic Energy: 38.431727424263954 kJ/mol
Temperature: 192.59476523651438 K
Total Energy: -2899503.26966418 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2394 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899541.3463193937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.3463193937 kJ/mol
Kinetic Energy: 38.42045704461634 kJ/mol
Temperature: 192.53828544057922 K
Total Energy: -2899502.925862349 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2396 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899536.939315159 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.939315159 kJ/mol
Kinetic Energy: 33.871101807802916 kJ/mol
Temperature: 169.7398825965163 K
Total Energy: -2899503.068213351 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2398 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899535.1307240864 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1307240864 kJ/mol
Kinetic Energy: 32.32705746591091 kJ/mol
Temperature: 162.0021388761102 K
Total Energy: -2899502.8036666205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2400 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899538.7550372663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7550372663 kJ/mol
Kinetic Energy: 35.810186326503754 kJ/mol
Temperature: 179.45731016697636 K
Total Energy: -2899502.94485094 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2402 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899544.3060831456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.3060831456 kJ/mol
Kinetic Energy: 41.479915767908096 kJ/mol
Temperature: 207.87029818250883 K
Total Energy: -2899502.8261673776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2404 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899545.2659184597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.2659184597 kJ/mol
Kinetic Energy: 42.130077958106995 kJ/mol
Temperature: 211.12848725646543 K
Total Energy: -2899503.1358405016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2406 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899539.7901777793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.7901777793 kJ/mol
Kinetic Energy: 35.65917560458183 kJ/mol
Temperature: 178.7005428685492 K
Total Energy: -2899504.1310021747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2408 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899534.339666527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.339666527 kJ/mol
Kinetic Energy: 31.514394640922546 kJ/mol
Temperature: 157.9296025504008 K
Total Energy: -2899502.8252718863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2410 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899536.006565634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.006565634 kJ/mol
Kinetic Energy: 32.61596190929413 kJ/mol
Temperature: 163.44993961727715 K
Total Energy: -2899503.390603725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2412 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899541.2547302223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.2547302223 kJ/mol
Kinetic Energy: 37.1116840839386 kJ/mol
Temperature: 185.97956851570615 K
Total Energy: -2899504.1430461383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2414 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899541.649230567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.649230567 kJ/mol
Kinetic Energy: 38.62197443842888 kJ/mol
Temperature: 193.5481592545753 K
Total Energy: -2899503.0272561284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2416 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899536.0706773326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0706773326 kJ/mol
Kinetic Energy: 32.6265150308609 kJ/mol
Temperature: 163.5028249832725 K
Total Energy: -2899503.4441623017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2418 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899530.5760238403 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5760238403 kJ/mol
Kinetic Energy: 27.490813612937927 kJ/mol
Temperature: 137.76603730286152 K
Total Energy: -2899503.0852102274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2420 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899530.570579215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.570579215 kJ/mol
Kinetic Energy: 27.692385256290436 kJ/mol
Temperature: 138.7761829801881 K
Total Energy: -2899502.8781939587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2422 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899534.632171932 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.632171932 kJ/mol
Kinetic Energy: 31.552670568227768 kJ/mol
Temperature: 158.12141654700258 K
Total Energy: -2899503.079501364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2424 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899536.296107504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.296107504 kJ/mol
Kinetic Energy: 32.83395668119192 kJ/mol
Temperature: 164.54238730907505 K
Total Energy: -2899503.462150823 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2426 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899531.77430223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.77430223 kJ/mol
Kinetic Energy: 29.20896395109594 kJ/mol
Temperature: 146.3762867815165 K
Total Energy: -2899502.565338279 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2428 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899525.61983753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.61983753 kJ/mol
Kinetic Energy: 23.518883818760514 kJ/mol
Temperature: 117.86131436910786 K
Total Energy: -2899502.100953711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2430 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899526.3018861413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3018861413 kJ/mol
Kinetic Energy: 24.189272694289684 kJ/mol
Temperature: 121.22086640470529 K
Total Energy: -2899502.112613447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2432 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899533.0192872547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0192872547 kJ/mol
Kinetic Energy: 30.132978761568666 kJ/mol
Temperature: 151.0068466710962 K
Total Energy: -2899502.886308493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2434 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899537.1829802664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1829802664 kJ/mol
Kinetic Energy: 33.712340880185366 kJ/mol
Temperature: 168.9442763192942 K
Total Energy: -2899503.470639386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2436 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899535.329223171 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.329223171 kJ/mol
Kinetic Energy: 32.91273179650307 kJ/mol
Temperature: 164.93715683562647 K
Total Energy: -2899502.4164913744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2438 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899531.912119223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.912119223 kJ/mol
Kinetic Energy: 29.848752677440643 kJ/mol
Temperature: 149.5824908168192 K
Total Energy: -2899502.0633665454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2440 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899532.3649411597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3649411597 kJ/mol
Kinetic Energy: 29.882592104375362 kJ/mol
Temperature: 149.7520719655998 K
Total Energy: -2899502.4823490554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2442 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899536.9228971703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9228971703 kJ/mol
Kinetic Energy: 34.183152943849564 kJ/mol
Temperature: 171.30367947260333 K
Total Energy: -2899502.7397442264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2444 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899540.352216827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.352216827 kJ/mol
Kinetic Energy: 37.639624178409576 kJ/mol
Temperature: 188.62526011918547 K
Total Energy: -2899502.712592649 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2446 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899537.36965447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.36965447 kJ/mol
Kinetic Energy: 34.94671046733856 kJ/mol
Temperature: 175.1301320376289 K
Total Energy: -2899502.422944003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2448 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899529.8101591542 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8101591542 kJ/mol
Kinetic Energy: 28.9122943431139 kJ/mol
Temperature: 144.8895720972831 K
Total Energy: -2899500.897864811 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2450 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899526.1657453747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1657453747 kJ/mol
Kinetic Energy: 24.445403456687927 kJ/mol
Temperature: 122.50442682106052 K
Total Energy: -2899501.720341918 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2452 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899530.184418001 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.184418001 kJ/mol
Kinetic Energy: 28.995454758405685 kJ/mol
Temperature: 145.30631788867785 K
Total Energy: -2899501.188963243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2454 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899535.0060599125 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0060599125 kJ/mol
Kinetic Energy: 33.86163879185915 kJ/mol
Temperature: 169.69246012929284 K
Total Energy: -2899501.1444211206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2456 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899534.3016223563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3016223563 kJ/mol
Kinetic Energy: 33.673209726810455 kJ/mol
Temperature: 168.7481764871301 K
Total Energy: -2899500.6284126295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2458 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899530.045244283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.045244283 kJ/mol
Kinetic Energy: 29.891154140233994 kJ/mol
Temperature: 149.79497930796137 K
Total Energy: -2899500.154090143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.7562067151527416 kJ/mol
Step: 2460 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899528.634339787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.634339787 kJ/mol
Kinetic Energy: 27.955826997756958 kJ/mol
Temperature: 140.0963812578021 K
Total Energy: -2899500.6785127893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2462 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899532.7997174286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7997174286 kJ/mol
Kinetic Energy: 32.43947948515415 kJ/mol
Temperature: 162.56552475165364 K
Total Energy: -2899500.3602379435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2464 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899538.08843728 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.08843728 kJ/mol
Kinetic Energy: 38.166711777448654 kJ/mol
Temperature: 191.26667957127907 K
Total Energy: -2899499.9217255027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2466 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899537.974824011 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.974824011 kJ/mol
Kinetic Energy: 37.97779756784439 kJ/mol
Temperature: 190.31996470085656 K
Total Energy: -2899499.997026443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2468 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899531.4087222144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4087222144 kJ/mol
Kinetic Energy: 30.75087334960699 kJ/mol
Temperature: 154.10333155740975 K
Total Energy: -2899500.657848865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2470 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899526.2434662613 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2434662613 kJ/mol
Kinetic Energy: 25.13366051763296 kJ/mol
Temperature: 125.9535225541707 K
Total Energy: -2899501.1098057437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2472 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899528.913120174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.913120174 kJ/mol
Kinetic Energy: 27.671721577644348 kJ/mol
Temperature: 138.67263009291267 K
Total Energy: -2899501.241398596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2474 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899535.3029338648 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3029338648 kJ/mol
Kinetic Energy: 33.81152385473251 kJ/mol
Temperature: 169.44131673299955 K
Total Energy: -2899501.49141001 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2476 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 72.6095218360424 kJ/mol
Temperature: 363.8715912394608 K
Total Energy: -2899478.379993731 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2478 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899546.3896587966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.3896587966 kJ/mol
Kinetic Energy: 66.91764807701111 kJ/mol
Temperature: 335.3476303392697 K
Total Energy: -2899479.4720107196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2480 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899537.4991486557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4991486557 kJ/mol
Kinetic Energy: 58.28613722324371 kJ/mol
Temperature: 292.09212459095903 K
Total Energy: -2899479.2130114324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2482 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899531.0782248843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0782248843 kJ/mol
Kinetic Energy: 51.8808291554451 kJ/mol
Temperature: 259.99289600394604 K
Total Energy: -2899479.197395729 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2484 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899527.833875758 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.833875758 kJ/mol
Kinetic Energy: 47.948457062244415 kJ/mol
Temperature: 240.28641048088187 K
Total Energy: -2899479.885418696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2486 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899523.8283980857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8283980857 kJ/mol
Kinetic Energy: 42.73306995630264 kJ/mol
Temperature: 214.15029007708668 K
Total Energy: -2899481.0953281294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2488 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899517.6722584707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6722584707 kJ/mol
Kinetic Energy: 35.45852905511856 kJ/mol
Temperature: 177.6950331587515 K
Total Energy: -2899482.2137294156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2490 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899512.2395321485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.2395321485 kJ/mol
Kinetic Energy: 29.68792912364006 kJ/mol
Temperature: 148.7765480017385 K
Total Energy: -2899482.551603025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2492 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899511.7348471484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.7348471484 kJ/mol
Kinetic Energy: 29.032783165574074 kJ/mol
Temperature: 145.49338353201685 K
Total Energy: -2899482.702063983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2494 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899517.2543759034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.2543759034 kJ/mol
Kinetic Energy: 34.28662388399243 kJ/mol
Temperature: 171.8222083746645 K
Total Energy: -2899482.9677520194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2496 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899523.2026634044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2026634044 kJ/mol
Kinetic Energy: 40.47119140625 kJ/mol
Temperature: 202.81522924227593 K
Total Energy: -2899482.731471998 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2498 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899523.5966202784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5966202784 kJ/mol
Kinetic Energy: 41.45535886287689 kJ/mol
Temperature: 207.7472349824812 K
Total Energy: -2899482.1412614156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2500 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899520.401212084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.401212084 kJ/mol
Kinetic Energy: 38.897677555680275 kJ/mol
Temperature: 194.92980355476055 K
Total Energy: -2899481.5035345284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2502 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899519.104265227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.104265227 kJ/mol
Kinetic Energy: 38.14799400791526 kJ/mol
Temperature: 191.1728783119904 K
Total Energy: -2899480.956271219 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2504 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899520.751330208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.751330208 kJ/mol
Kinetic Energy: 40.53811555495486 kJ/mol
Temperature: 203.15060944952438 K
Total Energy: -2899480.213214653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2506 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899521.4327794057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4327794057 kJ/mol
Kinetic Energy: 41.947543636895716 kJ/mol
Temperature: 210.2137442277902 K
Total Energy: -2899479.485235769 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2508 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899519.058801578 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.058801578 kJ/mol
Kinetic Energy: 39.49052586406469 kJ/mol
Temperature: 197.90077281444766 K
Total Energy: -2899479.568275714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2510 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899515.5905129607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.5905129607 kJ/mol
Kinetic Energy: 35.10240149497986 kJ/mol
Temperature: 175.9103539773556 K
Total Energy: -2899480.4881114657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2512 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899515.2428043475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.2428043475 kJ/mol
Kinetic Energy: 34.667013965547085 kJ/mol
Temperature: 173.7284754973092 K
Total Energy: -2899480.575790382 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2514 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899520.2456213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2456213 kJ/mol
Kinetic Energy: 39.14432245492935 kJ/mol
Temperature: 196.16582700859234 K
Total Energy: -2899481.101298845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2516 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899527.3362041516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3362041516 kJ/mol
Kinetic Energy: 47.11124527454376 kJ/mol
Temperature: 236.09085075686986 K
Total Energy: -2899480.224958877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2518 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899529.888244742 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.888244742 kJ/mol
Kinetic Energy: 49.476182371377945 kJ/mol
Temperature: 247.94237384704294 K
Total Energy: -2899480.4120623707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2520 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899527.4864011686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4864011686 kJ/mol
Kinetic Energy: 47.93944379687309 kJ/mol
Temperature: 240.2412418703471 K
Total Energy: -2899479.5469573718 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2522 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899525.7494211197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7494211197 kJ/mol
Kinetic Energy: 46.3413505256176 kJ/mol
Temperature: 232.23264014902077 K
Total Energy: -2899479.408070594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2524 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899527.0620465577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0620465577 kJ/mol
Kinetic Energy: 47.332347609102726 kJ/mol
Temperature: 237.19887152698865 K
Total Energy: -2899479.7296989486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2526 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899528.0501737185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0501737185 kJ/mol
Kinetic Energy: 48.12964600324631 kJ/mol
Temperature: 241.194411340965 K
Total Energy: -2899479.9205277152 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2528 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899526.065621548 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.065621548 kJ/mol
Kinetic Energy: 47.00881378352642 kJ/mol
Temperature: 235.5775308962368 K
Total Energy: -2899479.0568077643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2530 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899522.158312435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.158312435 kJ/mol
Kinetic Energy: 42.76274871779606 kJ/mol
Temperature: 214.29902068290187 K
Total Energy: -2899479.395563717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2532 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899519.192541977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.192541977 kJ/mol
Kinetic Energy: 39.70870037376881 kJ/mol
Temperature: 198.99412123496458 K
Total Energy: -2899479.483841603 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2534 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899520.2766120154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2766120154 kJ/mol
Kinetic Energy: 40.52503859996796 kJ/mol
Temperature: 203.0850762756468 K
Total Energy: -2899479.7515734155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2536 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899524.54308145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.54308145 kJ/mol
Kinetic Energy: 44.153438568115234 kJ/mol
Temperature: 221.26825165923117 K
Total Energy: -2899480.3896428817 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2538 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899526.7190336273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7190336273 kJ/mol
Kinetic Energy: 46.449343144893646 kJ/mol
Temperature: 232.77382875933588 K
Total Energy: -2899480.2696904824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2540 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899524.3750011874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3750011874 kJ/mol
Kinetic Energy: 43.37325698137283 kJ/mol
Temperature: 217.3584901259612 K
Total Energy: -2899481.001744206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2542 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899522.1712508635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1712508635 kJ/mol
Kinetic Energy: 40.82976967096329 kJ/mol
Temperature: 204.61218975745098 K
Total Energy: -2899481.3414811925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.23198701892066517 kJ/mol
Step: 2544 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899522.935675723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.935675723 kJ/mol
Kinetic Energy: 41.37269467115402 kJ/mol
Temperature: 207.332975940139 K
Total Energy: -2899481.562981052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2546 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899524.1636252906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1636252906 kJ/mol
Kinetic Energy: 42.408747881650925 kJ/mol
Temperature: 212.5249992558073 K
Total Energy: -2899481.754877409 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2548 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899523.136913586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.136913586 kJ/mol
Kinetic Energy: 41.41488637030125 kJ/mol
Temperature: 207.5444132326261 K
Total Energy: -2899481.7220272156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2550 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899519.951579212 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.951579212 kJ/mol
Kinetic Energy: 38.04103930294514 kJ/mol
Temperature: 190.63689105158804 K
Total Energy: -2899481.9105399093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2552 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899517.0857525608 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.0857525608 kJ/mol
Kinetic Energy: 35.56711672246456 kJ/mol
Temperature: 178.23920376209733 K
Total Energy: -2899481.5186358383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2554 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899517.896906925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.896906925 kJ/mol
Kinetic Energy: 35.70250728726387 kJ/mol
Temperature: 178.91769301538807 K
Total Energy: -2899482.1943996376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2556 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899522.770951928 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.770951928 kJ/mol
Kinetic Energy: 40.49224239587784 kJ/mol
Temperature: 202.92072307971426 K
Total Energy: -2899482.278709532 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2558 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899526.9537605057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9537605057 kJ/mol
Kinetic Energy: 44.174936413764954 kJ/mol
Temperature: 221.3759848477577 K
Total Energy: -2899482.778824092 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2560 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899526.685654065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.685654065 kJ/mol
Kinetic Energy: 42.521058201789856 kJ/mol
Temperature: 213.08782536825362 K
Total Energy: -2899484.1645958633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2562 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899524.729035196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.729035196 kJ/mol
Kinetic Energy: 41.92894899845123 kJ/mol
Temperature: 210.12056002125328 K
Total Energy: -2899482.8000861974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2564 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899524.922646479 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.922646479 kJ/mol
Kinetic Energy: 41.78276863694191 kJ/mol
Temperature: 209.38799934043146 K
Total Energy: -2899483.1398778423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2566 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899526.5094852904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5094852904 kJ/mol
Kinetic Energy: 43.459030508995056 kJ/mol
Temperature: 217.78833113293817 K
Total Energy: -2899483.0504547814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2568 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899526.5669953334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5669953334 kJ/mol
Kinetic Energy: 43.16292825341225 kJ/mol
Temperature: 216.30445964908785 K
Total Energy: -2899483.40406708 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2570 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899524.1932376497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1932376497 kJ/mol
Kinetic Energy: 40.27666646242142 kJ/mol
Temperature: 201.84039702940854 K
Total Energy: -2899483.9165711873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2572 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899520.3122489243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3122489243 kJ/mol
Kinetic Energy: 36.28687161207199 kJ/mol
Temperature: 181.84614607987245 K
Total Energy: -2899484.025377312 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2574 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899518.1462271935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.1462271935 kJ/mol
Kinetic Energy: 35.21496779844165 kJ/mol
Temperature: 176.47446291134742 K
Total Energy: -2899482.931259395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2576 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899519.8835804663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8835804663 kJ/mol
Kinetic Energy: 36.5666708946228 kJ/mol
Temperature: 183.2483176903579 K
Total Energy: -2899483.3169095716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2578 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899522.8413594714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8413594714 kJ/mol
Kinetic Energy: 39.54402640461922 kJ/mol
Temperature: 198.1688826481373 K
Total Energy: -2899483.297333067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2580 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899522.682937409 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.682937409 kJ/mol
Kinetic Energy: 38.92297121882439 kJ/mol
Temperature: 195.05655890617723 K
Total Energy: -2899483.75996619 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2582 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899520.3867533365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3867533365 kJ/mol
Kinetic Energy: 36.06031095981598 kJ/mol
Temperature: 180.71077177958716 K
Total Energy: -2899484.3264423767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.598207087475785 kJ/mol
Step: 2584 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899520.2929972666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2929972666 kJ/mol
Kinetic Energy: 35.10789090394974 kJ/mol
Temperature: 175.93786331671393 K
Total Energy: -2899485.1851063627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2586 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899522.6933852932 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6933852932 kJ/mol
Kinetic Energy: 37.11263624019921 kJ/mol
Temperature: 185.98434010219916 K
Total Energy: -2899485.580749053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2588 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899525.1134329867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1134329867 kJ/mol
Kinetic Energy: 40.11696884781122 kJ/mol
Temperature: 201.04009668758047 K
Total Energy: -2899484.996464139 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2590 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899525.405122642 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.405122642 kJ/mol
Kinetic Energy: 41.1062795817852 kJ/mol
Temperature: 205.99787718108456 K
Total Energy: -2899484.29884306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2592 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899523.687360378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.687360378 kJ/mol
Kinetic Energy: 39.140223041176796 kJ/mol
Temperature: 196.14528341916255 K
Total Energy: -2899484.547137337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2594 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899522.106416462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.106416462 kJ/mol
Kinetic Energy: 38.16115176677704 kJ/mol
Temperature: 191.238816422215 K
Total Energy: -2899483.945264695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2596 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899523.2388191726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2388191726 kJ/mol
Kinetic Energy: 38.75366911292076 kJ/mol
Temperature: 194.20812711489714 K
Total Energy: -2899484.4851500597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2598 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899526.9614291945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9614291945 kJ/mol
Kinetic Energy: 43.30237591266632 kJ/mol
Temperature: 217.00328041507464 K
Total Energy: -2899483.659053282 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2600 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899528.9281499204 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9281499204 kJ/mol
Kinetic Energy: 44.965642869472504 kJ/mol
Temperature: 225.3384901634008 K
Total Energy: -2899483.962507051 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2602 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899527.1023840946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1023840946 kJ/mol
Kinetic Energy: 43.1888273358345 kJ/mol
Temperature: 216.43424896726995 K
Total Energy: -2899483.913556759 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2604 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899524.8290901445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8290901445 kJ/mol
Kinetic Energy: 42.67127597332001 kJ/mol
Temperature: 213.84061891622036 K
Total Energy: -2899482.157814171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.6334538814236115 kJ/mol
Step: 2606 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899524.7826370867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7826370867 kJ/mol
Kinetic Energy: 41.937878370285034 kJ/mol
Temperature: 210.16530821206592 K
Total Energy: -2899482.8447587164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2608 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899525.178261145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.178261145 kJ/mol
Kinetic Energy: 43.519557893276215 kJ/mol
Temperature: 218.09165492677445 K
Total Energy: -2899481.6587032517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2610 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899523.472462453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.472462453 kJ/mol
Kinetic Energy: 42.27825880050659 kJ/mol
Temperature: 211.87107304344937 K
Total Energy: -2899481.1942036524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2612 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899519.6118546766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.6118546766 kJ/mol
Kinetic Energy: 38.34478320553899 kJ/mol
Temperature: 192.15905748887263 K
Total Energy: -2899481.267071471 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2614 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899516.431435261 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.431435261 kJ/mol
Kinetic Energy: 35.12567129731178 kJ/mol
Temperature: 176.02696705768224 K
Total Energy: -2899481.3057639636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2616 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899551.056633198 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899551.056633198 kJ/mol
Kinetic Energy: 45.411407232284546 kJ/mol
Temperature: 227.5723705679643 K
Total Energy: -2899505.645225966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2618 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899548.9426414124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899548.9426414124 kJ/mol
Kinetic Energy: 44.350509852170944 kJ/mol
Temperature: 222.25584446942594 K
Total Energy: -2899504.59213156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2620 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899544.1996105914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.1996105914 kJ/mol
Kinetic Energy: 39.353700667619705 kJ/mol
Temperature: 197.21509412254673 K
Total Energy: -2899504.845909924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2622 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899538.4611570323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4611570323 kJ/mol
Kinetic Energy: 34.44324140623212 kJ/mol
Temperature: 172.6070733013613 K
Total Energy: -2899504.017915626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2624 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899533.1355806338 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1355806338 kJ/mol
Kinetic Energy: 29.406828731298447 kJ/mol
Temperature: 147.36785607714015 K
Total Energy: -2899503.7287519025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2626 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899528.7399128103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7399128103 kJ/mol
Kinetic Energy: 24.31500594317913 kJ/mol
Temperature: 121.85095948600141 K
Total Energy: -2899504.424906867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2628 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899524.730271013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.730271013 kJ/mol
Kinetic Energy: 20.01987684890628 kJ/mol
Temperature: 100.32657234513779 K
Total Energy: -2899504.710394164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2630 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899521.4373837495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4373837495 kJ/mol
Kinetic Energy: 15.988504439592361 kJ/mol
Temperature: 80.1239617733689 K
Total Energy: -2899505.44887931 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2632 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899519.9775602752 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9775602752 kJ/mol
Kinetic Energy: 15.081935159862041 kJ/mol
Temperature: 75.58082751159586 K
Total Energy: -2899504.8956251154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2634 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899521.2661936455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2661936455 kJ/mol
Kinetic Energy: 16.46298971772194 kJ/mol
Temperature: 82.50177268310837 K
Total Energy: -2899504.803203928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2636 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899524.230221964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.230221964 kJ/mol
Kinetic Energy: 18.825375001877546 kJ/mol
Temperature: 94.34050775159481 K
Total Energy: -2899505.404846962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2638 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899527.4360965807 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4360965807 kJ/mol
Kinetic Energy: 22.382085770368576 kJ/mol
Temperature: 112.16442359877148 K
Total Energy: -2899505.0540108103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2640 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899530.2521511978 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2521511978 kJ/mol
Kinetic Energy: 24.926909148693085 kJ/mol
Temperature: 124.9174194687246 K
Total Energy: -2899505.325242049 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2642 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899533.139502564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.139502564 kJ/mol
Kinetic Energy: 28.06224834918976 kJ/mol
Temperature: 140.6296956979543 K
Total Energy: -2899505.077254215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2644 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899536.5227349508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5227349508 kJ/mol
Kinetic Energy: 31.439749985933304 kJ/mol
Temperature: 157.5555321984463 K
Total Energy: -2899505.082984965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2646 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899540.129803369 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.129803369 kJ/mol
Kinetic Energy: 34.749386727809906 kJ/mol
Temperature: 174.14127408517268 K
Total Energy: -2899505.380416641 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2648 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899542.7778815944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.7778815944 kJ/mol
Kinetic Energy: 36.82505685091019 kJ/mol
Temperature: 184.54317966838502 K
Total Energy: -2899505.9528247435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2650 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899543.613027037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.613027037 kJ/mol
Kinetic Energy: 37.46341209113598 kJ/mol
Temperature: 187.7422000057109 K
Total Energy: -2899506.149614946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2652 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899542.9316030378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.9316030378 kJ/mol
Kinetic Energy: 37.42389000952244 kJ/mol
Temperature: 187.54414109605042 K
Total Energy: -2899505.507713028 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2654 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899541.657017861 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.657017861 kJ/mol
Kinetic Energy: 36.08574781194329 kJ/mol
Temperature: 180.83824470084656 K
Total Energy: -2899505.571270049 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2656 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899540.1353041795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1353041795 kJ/mol
Kinetic Energy: 34.61197575274855 kJ/mol
Temperature: 173.45265985269992 K
Total Energy: -2899505.5233284268 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2658 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899537.823142333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.823142333 kJ/mol
Kinetic Energy: 32.00835818052292 kJ/mol
Temperature: 160.40502580927486 K
Total Energy: -2899505.8147841524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2660 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899534.434392484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.434392484 kJ/mol
Kinetic Energy: 27.624392652884126 kJ/mol
Temperature: 138.435448374473 K
Total Energy: -2899506.809999831 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.0032365375498709 kJ/mol
Step: 2662 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899530.882056834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.882056834 kJ/mol
Kinetic Energy: 24.943339377641678 kJ/mol
Temperature: 124.9997570657887 K
Total Energy: -2899505.9387174565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2664 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899528.475134225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.475134225 kJ/mol
Kinetic Energy: 22.11736209690571 kJ/mol
Temperature: 110.83780111364895 K
Total Energy: -2899506.357772128 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2666 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899527.704881679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.704881679 kJ/mol
Kinetic Energy: 20.392760813236237 kJ/mol
Temperature: 102.19522370128912 K
Total Energy: -2899507.3121208656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2668 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899528.0527746715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0527746715 kJ/mol
Kinetic Energy: 21.30915540456772 kJ/mol
Temperature: 106.7875960199497 K
Total Energy: -2899506.743619267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2670 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899528.648679646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.648679646 kJ/mol
Kinetic Energy: 21.625918611884117 kJ/mol
Temperature: 108.37500672556764 K
Total Energy: -2899507.0227610343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2672 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899529.4315864327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4315864327 kJ/mol
Kinetic Energy: 21.957415901124477 kJ/mol
Temperature: 110.03625504503505 K
Total Energy: -2899507.4741705316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2674 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899530.9062821837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9062821837 kJ/mol
Kinetic Energy: 23.760561153292656 kJ/mol
Temperature: 119.07244362680076 K
Total Energy: -2899507.1457210304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2676 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899533.2380698975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2380698975 kJ/mol
Kinetic Energy: 25.476959563791752 kJ/mol
Temperature: 127.673913586064 K
Total Energy: -2899507.7611103337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2678 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899535.4439676497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4439676497 kJ/mol
Kinetic Energy: 28.16652876138687 kJ/mol
Temperature: 141.15228114627817 K
Total Energy: -2899507.2774388883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2680 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899536.577653622 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.577653622 kJ/mol
Kinetic Energy: 29.342337608337402 kJ/mol
Temperature: 147.04466860889536 K
Total Energy: -2899507.2353160135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2682 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899536.460098455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.460098455 kJ/mol
Kinetic Energy: 28.68812231719494 kJ/mol
Temperature: 143.76616803511757 K
Total Energy: -2899507.771976138 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2684 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899535.755119213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.755119213 kJ/mol
Kinetic Energy: 27.94126331806183 kJ/mol
Temperature: 140.0233975888429 K
Total Energy: -2899507.813855895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2686 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899535.359145686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.359145686 kJ/mol
Kinetic Energy: 26.94841581583023 kJ/mol
Temperature: 135.04789311835611 K
Total Energy: -2899508.41072987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2688 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899535.0047307373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0047307373 kJ/mol
Kinetic Energy: 27.072711795568466 kJ/mol
Temperature: 135.67078354358364 K
Total Energy: -2899507.9320189417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2690 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899534.0319208778 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0319208778 kJ/mol
Kinetic Energy: 26.605270892381668 kJ/mol
Temperature: 133.328274449018 K
Total Energy: -2899507.4266499854 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2692 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899532.441847721 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.441847721 kJ/mol
Kinetic Energy: 25.05229562520981 kJ/mol
Temperature: 125.54577475294026 K
Total Energy: -2899507.389552096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2694 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899531.067485445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.067485445 kJ/mol
Kinetic Energy: 23.62082052230835 kJ/mol
Temperature: 118.37215467748246 K
Total Energy: -2899507.446664923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2696 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899530.6320034317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6320034317 kJ/mol
Kinetic Energy: 23.625477105379105 kJ/mol
Temperature: 118.39549043633129 K
Total Energy: -2899507.0065263263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2698 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899530.9693191415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9693191415 kJ/mol
Kinetic Energy: 24.227864384651184 kJ/mol
Temperature: 121.41426279990768 K
Total Energy: -2899506.741454757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2700 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899531.4331311737 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4331311737 kJ/mol
Kinetic Energy: 24.950533539056778 kJ/mol
Temperature: 125.03580951312001 K
Total Energy: -2899506.4825976347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2702 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899531.464581238 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.464581238 kJ/mol
Kinetic Energy: 25.92221510410309 kJ/mol
Temperature: 129.90524410394175 K
Total Energy: -2899505.542366134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2704 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899531.127310829 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.127310829 kJ/mol
Kinetic Energy: 25.39837446808815 kJ/mol
Temperature: 127.28009631391691 K
Total Energy: -2899505.7289363607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2706 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899530.7855392136 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7855392136 kJ/mol
Kinetic Energy: 24.826546892523766 kJ/mol
Temperature: 124.41446926427103 K
Total Energy: -2899505.958992321 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2708 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899530.5566614163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5566614163 kJ/mol
Kinetic Energy: 24.39278804510832 kJ/mol
Temperature: 122.24075267680128 K
Total Energy: -2899506.163873371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2710 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899530.2225537295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2225537295 kJ/mol
Kinetic Energy: 23.774236869066954 kJ/mol
Temperature: 119.14097739942866 K
Total Energy: -2899506.4483168605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2712 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899529.4484864636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4484864636 kJ/mol
Kinetic Energy: 22.96922893822193 kJ/mol
Temperature: 115.10680241314522 K
Total Energy: -2899506.4792575254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2714 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899528.1450694446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1450694446 kJ/mol
Kinetic Energy: 21.360084161162376 kJ/mol
Temperature: 107.04281774890958 K
Total Energy: -2899506.7849852834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2716 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899526.8657959783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8657959783 kJ/mol
Kinetic Energy: 20.53049087524414 kJ/mol
Temperature: 102.88543698953376 K
Total Energy: -2899506.335305103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2718 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899526.177666971 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.177666971 kJ/mol
Kinetic Energy: 19.727315440773964 kJ/mol
Temperature: 98.86044528052572 K
Total Energy: -2899506.45035153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2720 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899526.175261755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.175261755 kJ/mol
Kinetic Energy: 19.92558181285858 kJ/mol
Temperature: 99.8540270928755 K
Total Energy: -2899506.249679942 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2722 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899526.3010587143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3010587143 kJ/mol
Kinetic Energy: 20.227349266409874 kJ/mol
Temperature: 101.36628885595302 K
Total Energy: -2899506.073709448 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2724 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899526.3796614613 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3796614613 kJ/mol
Kinetic Energy: 20.155474238097668 kJ/mol
Temperature: 101.00609806745835 K
Total Energy: -2899506.2241872232 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.3364906512843761 kJ/mol
Step: 2726 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899527.1921816417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1921816417 kJ/mol
Kinetic Energy: 20.75699447095394 kJ/mol
Temperature: 104.02052535960307 K
Total Energy: -2899506.4351871707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2728 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899529.062481976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.062481976 kJ/mol
Kinetic Energy: 22.298809200525284 kJ/mol
Temperature: 111.74709571648262 K
Total Energy: -2899506.7636727756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2730 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899531.435740025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.435740025 kJ/mol
Kinetic Energy: 25.813272461295128 kJ/mol
Temperature: 129.3592945949796 K
Total Energy: -2899505.6224675635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2732 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899533.1722559296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1722559296 kJ/mol
Kinetic Energy: 27.096424981951714 kJ/mol
Temperature: 135.78961857574532 K
Total Energy: -2899506.0758309476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2734 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899533.9078496117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9078496117 kJ/mol
Kinetic Energy: 27.55010911077261 kJ/mol
Temperature: 138.06318768486184 K
Total Energy: -2899506.357740501 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2736 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899534.3064158764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3064158764 kJ/mol
Kinetic Energy: 27.944280713796616 kJ/mol
Temperature: 140.03851880930617 K
Total Energy: -2899506.3621351626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2738 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899534.8553498844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8553498844 kJ/mol
Kinetic Energy: 28.090655092149973 kJ/mol
Temperature: 140.7720517760759 K
Total Energy: -2899506.764694792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2740 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899535.2790876045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2790876045 kJ/mol
Kinetic Energy: 28.42695976048708 kJ/mol
Temperature: 142.4573915457745 K
Total Energy: -2899506.852127844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2742 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899534.9440051466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9440051466 kJ/mol
Kinetic Energy: 28.713134616613388 kJ/mol
Temperature: 143.89151337495468 K
Total Energy: -2899506.23087053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2744 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899533.707287127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.707287127 kJ/mol
Kinetic Energy: 27.47415390610695 kJ/mol
Temperature: 137.68254971224138 K
Total Energy: -2899506.233133221 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2746 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899532.0303218793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0303218793 kJ/mol
Kinetic Energy: 25.53558674454689 kJ/mol
Temperature: 127.96771479851967 K
Total Energy: -2899506.4947351348 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2748 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899530.6075289734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6075289734 kJ/mol
Kinetic Energy: 23.734271727502346 kJ/mol
Temperature: 118.94069816211235 K
Total Energy: -2899506.873257246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2750 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899529.6971706944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6971706944 kJ/mol
Kinetic Energy: 23.88422641903162 kJ/mol
Temperature: 119.6921733246095 K
Total Energy: -2899505.8129442753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2752 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899528.928745777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.928745777 kJ/mol
Kinetic Energy: 23.19099225103855 kJ/mol
Temperature: 116.21813557541736 K
Total Energy: -2899505.737753526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2754 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899527.7921419097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7921419097 kJ/mol
Kinetic Energy: 22.273716986179352 kJ/mol
Temperature: 111.62134989512336 K
Total Energy: -2899505.5184249235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2756 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899526.442385601 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.442385601 kJ/mol
Kinetic Energy: 20.899483650922775 kJ/mol
Temperature: 104.73458824472634 K
Total Energy: -2899505.54290195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2758 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899526.0136269517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0136269517 kJ/mol
Kinetic Energy: 20.338836546987295 kJ/mol
Temperature: 101.9249904306345 K
Total Energy: -2899505.6747904047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2760 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899526.9761559404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9761559404 kJ/mol
Kinetic Energy: 20.897794649004936 kJ/mol
Temperature: 104.72612406812924 K
Total Energy: -2899506.0783612914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2762 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899528.4591299784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4591299784 kJ/mol
Kinetic Energy: 22.62534660845995 kJ/mol
Temperature: 113.38348834405967 K
Total Energy: -2899505.83378337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2764 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899529.3051870973 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3051870973 kJ/mol
Kinetic Energy: 23.21518536657095 kJ/mol
Temperature: 116.33937569962163 K
Total Energy: -2899506.0900017307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2766 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899529.6069668303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6069668303 kJ/mol
Kinetic Energy: 22.923172116279602 kJ/mol
Temperature: 114.87599564477907 K
Total Energy: -2899506.683794714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2768 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899530.107332203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.107332203 kJ/mol
Kinetic Energy: 23.774648368358612 kJ/mol
Temperature: 119.14303956563309 K
Total Energy: -2899506.3326838347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2770 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899531.2588339606 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2588339606 kJ/mol
Kinetic Energy: 24.645776635035872 kJ/mol
Temperature: 123.5085665730315 K
Total Energy: -2899506.6130573256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2772 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899532.2575104255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2575104255 kJ/mol
Kinetic Energy: 25.518618818372488 kJ/mol
Temperature: 127.88268261347024 K
Total Energy: -2899506.738891607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2774 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899532.26692685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.26692685 kJ/mol
Kinetic Energy: 25.9160540625453 kJ/mol
Temperature: 129.87436897987212 K
Total Energy: -2899506.3508727876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2776 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899531.1274928893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1274928893 kJ/mol
Kinetic Energy: 25.399331778287888 kJ/mol
Temperature: 127.28489372859312 K
Total Energy: -2899505.728161111 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2778 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899529.9832159714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9832159714 kJ/mol
Kinetic Energy: 24.56931436061859 kJ/mol
Temperature: 123.1253874973611 K
Total Energy: -2899505.4139016108 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2780 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899529.5952574615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5952574615 kJ/mol
Kinetic Energy: 24.774768114089966 kJ/mol
Temperature: 124.15498777995985 K
Total Energy: -2899504.8204893474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2782 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899529.511459521 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.511459521 kJ/mol
Kinetic Energy: 23.685221537947655 kJ/mol
Temperature: 118.69489058656924 K
Total Energy: -2899505.826237983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2784 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899529.0899408557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0899408557 kJ/mol
Kinetic Energy: 23.586296439170837 kJ/mol
Temperature: 118.19914247812248 K
Total Energy: -2899505.5036444166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2786 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899528.690787879 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.690787879 kJ/mol
Kinetic Energy: 23.11702647805214 kJ/mol
Temperature: 115.84746733751605 K
Total Energy: -2899505.5737614008 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2788 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899529.286127894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.286127894 kJ/mol
Kinetic Energy: 23.499624993652105 kJ/mol
Temperature: 117.76480169197686 K
Total Energy: -2899505.7865029005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2790 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899531.1112106186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1112106186 kJ/mol
Kinetic Energy: 25.641781944781542 kJ/mol
Temperature: 128.49989591628864 K
Total Energy: -2899505.469428674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2792 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899533.5204415605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5204415605 kJ/mol
Kinetic Energy: 27.707029290497303 kJ/mol
Temperature: 138.8495693335792 K
Total Energy: -2899505.81341227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2794 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899535.2694138545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2694138545 kJ/mol
Kinetic Energy: 29.032860457897186 kJ/mol
Temperature: 145.4937708707555 K
Total Energy: -2899506.2365533966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2796 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899535.9266610662 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9266610662 kJ/mol
Kinetic Energy: 29.33338975906372 kJ/mol
Temperature: 146.99982782119898 K
Total Energy: -2899506.593271307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2798 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899536.1898332858 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1898332858 kJ/mol
Kinetic Energy: 30.053341642022133 kJ/mol
Temperature: 150.60775734123453 K
Total Energy: -2899506.1364916437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2800 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899536.548187037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.548187037 kJ/mol
Kinetic Energy: 29.72297403216362 kJ/mol
Temperature: 148.95217023842122 K
Total Energy: -2899506.825213005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2802 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899536.5915473867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5915473867 kJ/mol
Kinetic Energy: 30.64435862749815 kJ/mol
Temperature: 153.56954920429507 K
Total Energy: -2899505.947188759 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2804 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899535.327404195 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.327404195 kJ/mol
Kinetic Energy: 29.63059736788273 kJ/mol
Temperature: 148.48923861491895 K
Total Energy: -2899505.696806827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2806 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899532.9350772477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9350772477 kJ/mol
Kinetic Energy: 27.198422633111477 kJ/mol
Temperature: 136.3007643138208 K
Total Energy: -2899505.7366546146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.4263650898947401 kJ/mol
Step: 2808 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899530.665689239 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.665689239 kJ/mol
Kinetic Energy: 25.6251023709774 kJ/mol
Temperature: 128.41630876534978 K
Total Energy: -2899505.040586868 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2810 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899529.595562091 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.595562091 kJ/mol
Kinetic Energy: 24.635510474443436 kJ/mol
Temperature: 123.45711926837737 K
Total Energy: -2899504.9600516167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2812 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899529.5288935862 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5288935862 kJ/mol
Kinetic Energy: 23.83288586139679 kJ/mol
Temperature: 119.43488791727833 K
Total Energy: -2899505.696007725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2814 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899529.2777947793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2777947793 kJ/mol
Kinetic Energy: 24.162667334079742 kJ/mol
Temperature: 121.08753768265488 K
Total Energy: -2899505.115127445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2816 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899528.6928571668 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6928571668 kJ/mol
Kinetic Energy: 24.163807809352875 kJ/mol
Temperature: 121.09325300127854 K
Total Energy: -2899504.5290493574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2818 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899528.605250311 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.605250311 kJ/mol
Kinetic Energy: 24.139167934656143 kJ/mol
Temperature: 120.96977401137296 K
Total Energy: -2899504.4660823764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2820 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899529.5303395945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5303395945 kJ/mol
Kinetic Energy: 25.61207450926304 kJ/mol
Temperature: 128.35102161495155 K
Total Energy: -2899503.918265085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2822 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899530.6487927283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6487927283 kJ/mol
Kinetic Energy: 26.701222389936447 kJ/mol
Temperature: 133.8091208065509 K
Total Energy: -2899503.9475703384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2824 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899531.3786049355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3786049355 kJ/mol
Kinetic Energy: 27.835994318127632 kJ/mol
Temperature: 139.49585798321462 K
Total Energy: -2899503.5426106174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2826 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899531.9067627233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9067627233 kJ/mol
Kinetic Energy: 28.017067432403564 kJ/mol
Temperature: 140.4032783952516 K
Total Energy: -2899503.889695291 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2828 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899532.7468563397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7468563397 kJ/mol
Kinetic Energy: 29.31613662838936 kJ/mol
Temperature: 146.9133663771129 K
Total Energy: -2899503.4307197114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2830 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899534.329325243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.329325243 kJ/mol
Kinetic Energy: 30.629988938570023 kJ/mol
Temperature: 153.49753769060268 K
Total Energy: -2899503.6993363043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2832 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899536.0054309433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0054309433 kJ/mol
Kinetic Energy: 32.21586415171623 kJ/mol
Temperature: 161.44491046931017 K
Total Energy: -2899503.7895667916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2834 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899536.7458086987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7458086987 kJ/mol
Kinetic Energy: 32.93734523653984 kJ/mol
Temperature: 165.06050335224836 K
Total Energy: -2899503.808463462 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2836 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899536.3553526257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3553526257 kJ/mol
Kinetic Energy: 32.04735469818115 kJ/mol
Temperature: 160.6004509349924 K
Total Energy: -2899504.3079979275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2838 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899535.8619704456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8619704456 kJ/mol
Kinetic Energy: 31.422021359205246 kJ/mol
Temperature: 157.46668787810225 K
Total Energy: -2899504.4399490864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2840 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899535.480858349 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.480858349 kJ/mol
Kinetic Energy: 31.08895130455494 kJ/mol
Temperature: 155.79755788364383 K
Total Energy: -2899504.391907044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2842 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899534.647189375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.647189375 kJ/mol
Kinetic Energy: 29.26348841190338 kJ/mol
Temperature: 146.6495278360476 K
Total Energy: -2899505.383700963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2844 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899532.731744127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.731744127 kJ/mol
Kinetic Energy: 27.310574293136597 kJ/mol
Temperature: 136.86279532520297 K
Total Energy: -2899505.4211698337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2846 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899530.397506357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.397506357 kJ/mol
Kinetic Energy: 24.77468678355217 kJ/mol
Temperature: 124.15458020432162 K
Total Energy: -2899505.6228195736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2848 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899528.831481538 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.831481538 kJ/mol
Kinetic Energy: 22.793208613991737 kJ/mol
Temperature: 114.22470329103898 K
Total Energy: -2899506.038272924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2850 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899528.6131408066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6131408066 kJ/mol
Kinetic Energy: 22.65040683746338 kJ/mol
Temperature: 113.5090738757327 K
Total Energy: -2899505.962733969 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2852 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899529.2872041017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2872041017 kJ/mol
Kinetic Energy: 22.680033415555954 kJ/mol
Temperature: 113.65754297235983 K
Total Energy: -2899506.607170686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2854 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899530.179332433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.179332433 kJ/mol
Kinetic Energy: 23.271440356969833 kJ/mol
Temperature: 116.62128904037911 K
Total Energy: -2899506.907892076 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2856 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899531.3277179026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3277179026 kJ/mol
Kinetic Energy: 24.64022262650542 kJ/mol
Temperature: 123.4807335027863 K
Total Energy: -2899506.6874952763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2858 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899533.4071910414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4071910414 kJ/mol
Kinetic Energy: 26.34454830735922 kJ/mol
Temperature: 132.02170281095647 K
Total Energy: -2899507.062642734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2860 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899536.0683423104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0683423104 kJ/mol
Kinetic Energy: 28.703336752951145 kJ/mol
Temperature: 143.84241286924447 K
Total Energy: -2899507.3650055574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2862 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899538.101704135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.101704135 kJ/mol
Kinetic Energy: 31.05365651845932 kJ/mol
Temperature: 155.62068342345844 K
Total Energy: -2899507.0480476166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2864 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899538.7004043614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7004043614 kJ/mol
Kinetic Energy: 31.49377261288464 kJ/mol
Temperature: 157.82625838882262 K
Total Energy: -2899507.2066317485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2866 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899538.2022008444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2022008444 kJ/mol
Kinetic Energy: 31.32859588554129 kJ/mol
Temperature: 156.99850030566282 K
Total Energy: -2899506.873604959 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2868 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899537.4554233393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4554233393 kJ/mol
Kinetic Energy: 31.031619507819414 kJ/mol
Temperature: 155.51024829146832 K
Total Energy: -2899506.4238038315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2870 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899537.3092078003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3092078003 kJ/mol
Kinetic Energy: 31.209548100829124 kJ/mol
Temperature: 156.40191041274818 K
Total Energy: -2899506.0996596995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2872 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899537.4855367225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4855367225 kJ/mol
Kinetic Energy: 30.01412908732891 kJ/mol
Temperature: 150.4112495787264 K
Total Energy: -2899507.471407635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2874 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899536.965952536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.965952536 kJ/mol
Kinetic Energy: 30.016796490177512 kJ/mol
Temperature: 150.4246168629951 K
Total Energy: -2899506.949156046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2876 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899535.820738743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.820738743 kJ/mol
Kinetic Energy: 28.188479429110885 kJ/mol
Temperature: 141.26228358385848 K
Total Energy: -2899507.632259314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2878 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899535.3941317545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3941317545 kJ/mol
Kinetic Energy: 27.607158482074738 kJ/mol
Temperature: 138.34908194487076 K
Total Energy: -2899507.7869732725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2880 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899536.3034466174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3034466174 kJ/mol
Kinetic Energy: 28.65817978978157 kJ/mol
Temperature: 143.61611560645352 K
Total Energy: -2899507.6452668277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2882 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899537.197056523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.197056523 kJ/mol
Kinetic Energy: 30.37068396806717 kJ/mol
Temperature: 152.19807021240842 K
Total Energy: -2899506.826372555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2884 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899536.9388363333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9388363333 kJ/mol
Kinetic Energy: 30.68138837814331 kJ/mol
Temperature: 153.75511817582586 K
Total Energy: -2899506.257447955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2886 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899535.744060967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.744060967 kJ/mol
Kinetic Energy: 29.19872657954693 kJ/mol
Temperature: 146.32498374878122 K
Total Energy: -2899506.5453343876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2888 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899534.7241426962 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7241426962 kJ/mol
Kinetic Energy: 28.568150475621223 kJ/mol
Temperature: 143.16494737158075 K
Total Energy: -2899506.1559922206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2890 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899534.5915374705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5915374705 kJ/mol
Kinetic Energy: 27.72183208167553 kJ/mol
Temperature: 138.92375127342135 K
Total Energy: -2899506.869705389 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2892 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899534.8086551763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8086551763 kJ/mol
Kinetic Energy: 27.693720161914825 kJ/mol
Temperature: 138.78287265698833 K
Total Energy: -2899507.1149350144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2894 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 72.871790766716 kJ/mol
Temperature: 365.18591215390467 K
Total Energy: -2899478.1177248005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2896 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899546.5740547613 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.5740547613 kJ/mol
Kinetic Energy: 66.30091220140457 kJ/mol
Temperature: 332.2569521643307 K
Total Energy: -2899480.27314256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2898 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899534.048517164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.048517164 kJ/mol
Kinetic Energy: 54.079660534858704 kJ/mol
Temperature: 271.01200551827606 K
Total Energy: -2899479.968856629 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2900 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899525.0574564775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0574564775 kJ/mol
Kinetic Energy: 43.97624719142914 kJ/mol
Temperature: 220.3802839855937 K
Total Energy: -2899481.081209286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2902 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899524.9131383295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9131383295 kJ/mol
Kinetic Energy: 44.85978728532791 kJ/mol
Temperature: 224.80801098008857 K
Total Energy: -2899480.053351044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2904 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899529.9233323964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9233323964 kJ/mol
Kinetic Energy: 49.998123943805695 kJ/mol
Temperature: 250.5580047683175 K
Total Energy: -2899479.9252084526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2906 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899529.285007818 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.285007818 kJ/mol
Kinetic Energy: 48.20489212870598 kJ/mol
Temperature: 241.57149587083478 K
Total Energy: -2899481.0801156894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2908 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899518.152331684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.152331684 kJ/mol
Kinetic Energy: 37.508801341056824 kJ/mol
Temperature: 187.9696613382777 K
Total Energy: -2899480.6435303427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2910 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899507.8307279698 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.8307279698 kJ/mol
Kinetic Energy: 27.71611389517784 kJ/mol
Temperature: 138.89509545022756 K
Total Energy: -2899480.1146140746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2912 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899512.8722899104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.8722899104 kJ/mol
Kinetic Energy: 33.4308722615242 kJ/mol
Temperature: 167.53373908441915 K
Total Energy: -2899479.441417649 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.6870990319550356 kJ/mol
Step: 2914 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899524.8371131513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8371131513 kJ/mol
Kinetic Energy: 45.35396108031273 kJ/mol
Temperature: 227.2844879018896 K
Total Energy: -2899479.483152071 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2916 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899527.5277447663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5277447663 kJ/mol
Kinetic Energy: 47.902914986014366 kJ/mol
Temperature: 240.0581832824767 K
Total Energy: -2899479.6248297803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2918 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899521.094569064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.094569064 kJ/mol
Kinetic Energy: 41.4429846405983 kJ/mol
Temperature: 207.685223446845 K
Total Energy: -2899479.6515844236 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2920 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899516.045476538 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.045476538 kJ/mol
Kinetic Energy: 36.81243905425072 kJ/mol
Temperature: 184.47994749673148 K
Total Energy: -2899479.233037484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2922 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899519.1700460273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1700460273 kJ/mol
Kinetic Energy: 38.954510509967804 kJ/mol
Temperature: 195.21461327376875 K
Total Energy: -2899480.2155355173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2924 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899528.7860437743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7860437743 kJ/mol
Kinetic Energy: 48.86844879388809 kJ/mol
Temperature: 244.8968093219077 K
Total Energy: -2899479.9175949804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2926 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899535.90400719 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.90400719 kJ/mol
Kinetic Energy: 55.012661933898926 kJ/mol
Temperature: 275.6876003316396 K
Total Energy: -2899480.891345256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2928 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899532.9183519823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9183519823 kJ/mol
Kinetic Energy: 52.79537880420685 kJ/mol
Temperature: 264.57602267311574 K
Total Energy: -2899480.122973178 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2930 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899524.1336955233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1336955233 kJ/mol
Kinetic Energy: 43.97564885020256 kJ/mol
Temperature: 220.3772854894087 K
Total Energy: -2899480.158046673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2932 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899523.8976236717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8976236717 kJ/mol
Kinetic Energy: 43.30850614607334 kJ/mol
Temperature: 217.03400114877564 K
Total Energy: -2899480.5891175256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2934 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899533.537639842 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.537639842 kJ/mol
Kinetic Energy: 53.59689000248909 kJ/mol
Temperature: 268.59267431522085 K
Total Energy: -2899479.9407498394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2936 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899538.0583222955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0583222955 kJ/mol
Kinetic Energy: 58.0602862238884 kJ/mol
Temperature: 290.96030660840836 K
Total Energy: -2899479.9980360717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2938 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899531.045268821 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.045268821 kJ/mol
Kinetic Energy: 51.46379637718201 kJ/mol
Temperature: 257.9029995717913 K
Total Energy: -2899479.581472444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2940 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899520.937223936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.937223936 kJ/mol
Kinetic Energy: 40.491935297846794 kJ/mol
Temperature: 202.91918410457166 K
Total Energy: -2899480.445288638 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2942 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899517.31844601 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.31844601 kJ/mol
Kinetic Energy: 36.72123497724533 kJ/mol
Temperature: 184.02289211627584 K
Total Energy: -2899480.5972110326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2944 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899522.4625476683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4625476683 kJ/mol
Kinetic Energy: 42.94401881098747 kJ/mol
Temperature: 215.20742822485795 K
Total Energy: -2899479.5185288573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2946 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899529.467861939 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.467861939 kJ/mol
Kinetic Energy: 48.97921738028526 kJ/mol
Temperature: 245.45190926985526 K
Total Energy: -2899480.488644559 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2948 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899528.282778891 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.282778891 kJ/mol
Kinetic Energy: 47.77918900549412 kJ/mol
Temperature: 239.43814932176252 K
Total Energy: -2899480.5035898853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2950 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899517.990462273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.990462273 kJ/mol
Kinetic Energy: 37.07225897908211 kJ/mol
Temperature: 185.78199559033547 K
Total Energy: -2899480.918203294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2952 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899512.699518783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.699518783 kJ/mol
Kinetic Energy: 31.585154950618744 kJ/mol
Temperature: 158.28420709584722 K
Total Energy: -2899481.1143638324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.9434908661905254 kJ/mol
Step: 2954 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899520.9291086984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9291086984 kJ/mol
Kinetic Energy: 39.371183805167675 kJ/mol
Temperature: 197.302708211148 K
Total Energy: -2899481.557924893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2956 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899530.1890928657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1890928657 kJ/mol
Kinetic Energy: 48.476559437811375 kJ/mol
Temperature: 242.93291533142755 K
Total Energy: -2899481.712533428 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2958 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899528.7867974644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7867974644 kJ/mol
Kinetic Energy: 48.67346017062664 kJ/mol
Temperature: 243.91965344998297 K
Total Energy: -2899480.1133372937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2960 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899521.751309885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.751309885 kJ/mol
Kinetic Energy: 40.42220435291529 kJ/mol
Temperature: 202.56973806431054 K
Total Energy: -2899481.3291055323 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2962 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899519.512597132 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.512597132 kJ/mol
Kinetic Energy: 37.85755683481693 kJ/mol
Temperature: 189.71739652863673 K
Total Energy: -2899481.655040297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2964 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899525.814441322 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.814441322 kJ/mol
Kinetic Energy: 43.829173132777214 kJ/mol
Temperature: 219.64324467727042 K
Total Energy: -2899481.985268189 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2966 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899535.239395625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.239395625 kJ/mol
Kinetic Energy: 52.75881913304329 kJ/mol
Temperature: 264.39280943351457 K
Total Energy: -2899482.480576492 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2968 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899537.4961029594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4961029594 kJ/mol
Kinetic Energy: 53.59374440461397 kJ/mol
Temperature: 268.5769106292018 K
Total Energy: -2899483.902358555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2970 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899528.752157521 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.752157521 kJ/mol
Kinetic Energy: 45.44335699081421 kJ/mol
Temperature: 227.73248193052302 K
Total Energy: -2899483.30880053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2972 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899520.5076324544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5076324544 kJ/mol
Kinetic Energy: 37.51428373903036 kJ/mol
Temperature: 187.99713554309264 K
Total Energy: -2899482.9933487154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2974 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899524.314194859 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.314194859 kJ/mol
Kinetic Energy: 40.69583536311984 kJ/mol
Temperature: 203.94099831472812 K
Total Energy: -2899483.618359496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2976 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899531.6113131708 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6113131708 kJ/mol
Kinetic Energy: 47.78229730576277 kJ/mol
Temperature: 239.4537260964913 K
Total Energy: -2899483.829015865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2978 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899529.6318550906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6318550906 kJ/mol
Kinetic Energy: 45.92506689578295 kJ/mol
Temperature: 230.1464979604396 K
Total Energy: -2899483.706788195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2980 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899520.481969179 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.481969179 kJ/mol
Kinetic Energy: 38.16857360303402 kJ/mol
Temperature: 191.27600982743868 K
Total Energy: -2899482.313395576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2982 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899550.246359959 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.246359959 kJ/mol
Kinetic Energy: 47.86564362049103 kJ/mol
Temperature: 239.8714034946788 K
Total Energy: -2899502.3807163383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2984 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899546.050544952 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.050544952 kJ/mol
Kinetic Energy: 43.649546056985855 kJ/mol
Temperature: 218.74307086748436 K
Total Energy: -2899502.400998895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2986 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899540.2821863955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.2821863955 kJ/mol
Kinetic Energy: 37.81143969297409 kJ/mol
Temperature: 189.48628747625014 K
Total Energy: -2899502.4707467025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2988 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899534.6342677777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6342677777 kJ/mol
Kinetic Energy: 32.12193915247917 kJ/mol
Temperature: 160.9742196003257 K
Total Energy: -2899502.512328625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2990 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899529.274707346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.274707346 kJ/mol
Kinetic Energy: 26.402339667081833 kJ/mol
Temperature: 132.31131543324648 K
Total Energy: -2899502.872367679 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2992 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899524.669070564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.669070564 kJ/mol
Kinetic Energy: 20.970706433057785 kJ/mol
Temperature: 105.0915104005627 K
Total Energy: -2899503.698364131 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2994 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899521.7509842543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7509842543 kJ/mol
Kinetic Energy: 18.38082553446293 kJ/mol
Temperature: 92.11271561080541 K
Total Energy: -2899503.37015872 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2996 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899521.3399111787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3399111787 kJ/mol
Kinetic Energy: 18.07645693793893 kJ/mol
Temperature: 90.58741861476413 K
Total Energy: -2899503.2634542407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2998 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899523.7905563256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7905563256 kJ/mol
Kinetic Energy: 20.502658545970917 kJ/mol
Temperature: 102.74595949836646 K
Total Energy: -2899503.2878977796 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3000 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899528.1876688553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1876688553 kJ/mol
Kinetic Energy: 25.263358741998672 kJ/mol
Temperature: 126.60348550789253 K
Total Energy: -2899502.9243101133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3002 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899532.2016678243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2016678243 kJ/mol
Kinetic Energy: 29.38376674056053 kJ/mol
Temperature: 147.25228441305586 K
Total Energy: -2899502.8179010837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3004 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899534.3626938085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3626938085 kJ/mol
Kinetic Energy: 31.525826409459114 kJ/mol
Temperature: 157.9868911222423 K
Total Energy: -2899502.836867399 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3006 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899535.4436777523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4436777523 kJ/mol
Kinetic Energy: 32.47650874406099 kJ/mol
Temperature: 162.7510912589125 K
Total Energy: -2899502.967169008 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3008 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899536.0788962548 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0788962548 kJ/mol
Kinetic Energy: 32.9913796633482 kJ/mol
Temperature: 165.33128867581607 K
Total Energy: -2899503.0875165914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3010 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899535.7002523253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7002523253 kJ/mol
Kinetic Energy: 33.164125598967075 kJ/mol
Temperature: 166.19697869668863 K
Total Energy: -2899502.5361267263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3012 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899533.904056828 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.904056828 kJ/mol
Kinetic Energy: 30.30642220377922 kJ/mol
Temperature: 151.8760321403204 K
Total Energy: -2899503.597634624 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3014 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899531.5294405194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5294405194 kJ/mol
Kinetic Energy: 28.039631586521864 kJ/mol
Temperature: 140.5163552267247 K
Total Energy: -2899503.489808933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3016 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899529.689501301 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.689501301 kJ/mol
Kinetic Energy: 26.994349751621485 kJ/mol
Temperature: 135.27808406143927 K
Total Energy: -2899502.6951515493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3018 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899528.83071381 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.83071381 kJ/mol
Kinetic Energy: 26.02524544298649 kJ/mol
Temperature: 130.42156499970662 K
Total Energy: -2899502.805468367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3020 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899529.1797885015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1797885015 kJ/mol
Kinetic Energy: 26.555947475135326 kJ/mol
Temperature: 133.08109763439415 K
Total Energy: -2899502.6238410263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3022 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899529.569057029 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.569057029 kJ/mol
Kinetic Energy: 26.049529992043972 kJ/mol
Temperature: 130.54326332913553 K
Total Energy: -2899503.519527037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3024 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899529.267097658 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.267097658 kJ/mol
Kinetic Energy: 26.102265886962414 kJ/mol
Temperature: 130.80754125734916 K
Total Energy: -2899503.164831771 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3026 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899528.9949372597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9949372597 kJ/mol
Kinetic Energy: 26.103117018938065 kJ/mol
Temperature: 130.81180657598097 K
Total Energy: -2899502.8918202408 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3028 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899529.2144102524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2144102524 kJ/mol
Kinetic Energy: 26.30599857866764 kJ/mol
Temperature: 131.82851670029004 K
Total Energy: -2899502.9084116737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3030 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899529.138782536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.138782536 kJ/mol
Kinetic Energy: 26.241255432367325 kJ/mol
Temperature: 131.5040662553561 K
Total Energy: -2899502.897527104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3032 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899528.4084494873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4084494873 kJ/mol
Kinetic Energy: 25.054606840014458 kJ/mol
Temperature: 125.55735705492212 K
Total Energy: -2899503.3538426473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3034 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899527.4978866335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4978866335 kJ/mol
Kinetic Energy: 23.694077268242836 kJ/mol
Temperature: 118.73926973399527 K
Total Energy: -2899503.8038093653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3036 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899526.842731345 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.842731345 kJ/mol
Kinetic Energy: 22.69500044733286 kJ/mol
Temperature: 113.73254797901849 K
Total Energy: -2899504.1477308976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3038 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899526.671454143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.671454143 kJ/mol
Kinetic Energy: 22.61470369808376 kJ/mol
Temperature: 113.33015301508246 K
Total Energy: -2899504.0567504447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3040 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899527.4022130524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4022130524 kJ/mol
Kinetic Energy: 23.194109238684177 kJ/mol
Temperature: 116.23375588561647 K
Total Energy: -2899504.2081038137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3042 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899528.8760658037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8760658037 kJ/mol
Kinetic Energy: 24.45488927513361 kJ/mol
Temperature: 122.55196355955927 K
Total Energy: -2899504.4211765286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3044 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899530.2892067777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2892067777 kJ/mol
Kinetic Energy: 25.749183908104897 kJ/mol
Temperature: 129.03812454400165 K
Total Energy: -2899504.5400228696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3046 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899531.455917182 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.455917182 kJ/mol
Kinetic Energy: 27.539993852376938 kJ/mol
Temperature: 138.0124966036488 K
Total Energy: -2899503.9159233295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3048 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899532.6234982894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6234982894 kJ/mol
Kinetic Energy: 27.015535965561867 kJ/mol
Temperature: 135.38425555498296 K
Total Energy: -2899505.607962324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3050 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899533.7241296247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7241296247 kJ/mol
Kinetic Energy: 27.83704313635826 kJ/mol
Temperature: 139.50111397649002 K
Total Energy: -2899505.8870864883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3052 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899534.162731768 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.162731768 kJ/mol
Kinetic Energy: 28.22043440490961 kJ/mol
Temperature: 141.42242109196874 K
Total Energy: -2899505.942297363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3054 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899533.923956661 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.923956661 kJ/mol
Kinetic Energy: 29.269929245114326 kJ/mol
Temperature: 146.68180509349418 K
Total Energy: -2899504.654027416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3056 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899533.31761611 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.31761611 kJ/mol
Kinetic Energy: 28.60784511268139 kJ/mol
Temperature: 143.36387101665545 K
Total Energy: -2899504.7097709975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3058 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899532.2933914284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2933914284 kJ/mol
Kinetic Energy: 27.56463198363781 kJ/mol
Temperature: 138.13596685659033 K
Total Energy: -2899504.728759445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3060 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899530.948960405 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.948960405 kJ/mol
Kinetic Energy: 26.04044894874096 kJ/mol
Temperature: 130.49775505978977 K
Total Energy: -2899504.908511456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3062 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899529.908256289 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.908256289 kJ/mol
Kinetic Energy: 25.238828741014004 kJ/mol
Temperature: 126.4805571334081 K
Total Energy: -2899504.669427548 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3064 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899529.2343388447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2343388447 kJ/mol
Kinetic Energy: 24.016236074268818 kJ/mol
Temperature: 120.35371966309934 K
Total Energy: -2899505.2181027704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3066 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899528.699581876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.699581876 kJ/mol
Kinetic Energy: 22.980695210397243 kJ/mol
Temperature: 115.16426389473212 K
Total Energy: -2899505.7188866655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3068 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899528.765619087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.765619087 kJ/mol
Kinetic Energy: 22.233465898782015 kJ/mol
Temperature: 111.41963768369385 K
Total Energy: -2899506.5321531883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3070 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899529.7725645723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7725645723 kJ/mol
Kinetic Energy: 23.791326858103275 kJ/mol
Temperature: 119.22662128397253 K
Total Energy: -2899505.981237714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3072 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899530.962896462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.962896462 kJ/mol
Kinetic Energy: 24.289392597973347 kJ/mol
Temperature: 121.72260209648383 K
Total Energy: -2899506.673503864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3074 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899532.3779357034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3779357034 kJ/mol
Kinetic Energy: 25.663813889026642 kJ/mol
Temperature: 128.61030565881066 K
Total Energy: -2899506.7141218144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3076 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899533.7671382707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7671382707 kJ/mol
Kinetic Energy: 28.13869857788086 kJ/mol
Temperature: 141.01281440829737 K
Total Energy: -2899505.628439693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3078 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899534.6732193693 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6732193693 kJ/mol
Kinetic Energy: 28.302577063441277 kJ/mol
Temperature: 141.83406654993016 K
Total Energy: -2899506.370642306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3080 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899535.090446815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.090446815 kJ/mol
Kinetic Energy: 29.076299488544464 kJ/mol
Temperature: 145.71145897561888 K
Total Energy: -2899506.0141473264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3082 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899535.257868488 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.257868488 kJ/mol
Kinetic Energy: 29.430364042520523 kJ/mol
Temperature: 147.4857997149461 K
Total Energy: -2899505.8275044453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3084 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899534.6708707823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6708707823 kJ/mol
Kinetic Energy: 28.14325726032257 kJ/mol
Temperature: 141.0356595530122 K
Total Energy: -2899506.527613522 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3086 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899532.997697148 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.997697148 kJ/mol
Kinetic Energy: 26.89405918121338 kJ/mol
Temperature: 134.77549309929088 K
Total Energy: -2899506.103637967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3088 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899530.896347805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.896347805 kJ/mol
Kinetic Energy: 25.5262069106102 kJ/mol
Temperature: 127.92070918529153 K
Total Energy: -2899505.3701408943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3090 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899529.2584484667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2584484667 kJ/mol
Kinetic Energy: 24.06456610560417 kJ/mol
Temperature: 120.595918275099 K
Total Energy: -2899505.193882361 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3092 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899528.5186565635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5186565635 kJ/mol
Kinetic Energy: 22.6980984210968 kJ/mol
Temperature: 113.74807300403724 K
Total Energy: -2899505.8205581424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3094 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899528.648937138 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.648937138 kJ/mol
Kinetic Energy: 23.590989664196968 kJ/mol
Temperature: 118.22266186256574 K
Total Energy: -2899505.0579474736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3096 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899529.4095530026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4095530026 kJ/mol
Kinetic Energy: 25.355339885223657 kJ/mol
Temperature: 127.06443503769216 K
Total Energy: -2899504.0542131173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3098 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899530.7364342744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7364342744 kJ/mol
Kinetic Energy: 26.834805756807327 kJ/mol
Temperature: 134.4785535618883 K
Total Energy: -2899503.9016285175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3100 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899532.4990107375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4990107375 kJ/mol
Kinetic Energy: 28.91905152797699 kJ/mol
Temperature: 144.92343470298906 K
Total Energy: -2899503.5799592095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3102 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899534.5504333945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5504333945 kJ/mol
Kinetic Energy: 30.84138798713684 kJ/mol
Temperature: 154.55693191664116 K
Total Energy: -2899503.7090454074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3104 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899536.04108678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.04108678 kJ/mol
Kinetic Energy: 33.306162640452385 kJ/mol
Temperature: 166.90877575846943 K
Total Energy: -2899502.7349241395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3106 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899535.8083332973 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8083332973 kJ/mol
Kinetic Energy: 33.39256577938795 kJ/mol
Temperature: 167.34177196692212 K
Total Energy: -2899502.415767518 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3108 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899534.1067612465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1067612465 kJ/mol
Kinetic Energy: 31.48140461742878 kJ/mol
Temperature: 157.76427805796285 K
Total Energy: -2899502.625356629 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3110 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899532.640362523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.640362523 kJ/mol
Kinetic Energy: 29.97220189869404 kJ/mol
Temperature: 150.20113784049985 K
Total Energy: -2899502.6681606243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3112 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899531.7719561914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7719561914 kJ/mol
Kinetic Energy: 29.85877498984337 kJ/mol
Temperature: 149.63271611330458 K
Total Energy: -2899501.9131812016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3114 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899530.711198971 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.711198971 kJ/mol
Kinetic Energy: 30.229245871305466 kJ/mol
Temperature: 151.4892746711463 K
Total Energy: -2899500.4819531 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3116 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899529.393289767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.393289767 kJ/mol
Kinetic Energy: 28.537498131394386 kJ/mol
Temperature: 143.01133780375818 K
Total Energy: -2899500.855791636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3118 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899528.571741797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.571741797 kJ/mol
Kinetic Energy: 28.082909733057022 kJ/mol
Temperature: 140.73323708529418 K
Total Energy: -2899500.488832064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3120 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899529.269974582 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.269974582 kJ/mol
Kinetic Energy: 29.1119042634964 kJ/mol
Temperature: 145.88988689787868 K
Total Energy: -2899500.1580703184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3122 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899531.3169341227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3169341227 kJ/mol
Kinetic Energy: 30.72105073928833 kJ/mol
Temperature: 153.95388007505363 K
Total Energy: -2899500.5958833834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3124 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899534.009737948 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.009737948 kJ/mol
Kinetic Energy: 33.26773441582918 kJ/mol
Temperature: 166.71619854698847 K
Total Energy: -2899500.742003532 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3126 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899535.9167297482 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9167297482 kJ/mol
Kinetic Energy: 36.0686559677124 kJ/mol
Temperature: 180.75259151927688 K
Total Energy: -2899499.8480737805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3128 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899535.854542526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.854542526 kJ/mol
Kinetic Energy: 35.60035103559494 kJ/mol
Temperature: 178.4057524749481 K
Total Energy: -2899500.2541914904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3130 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899534.561388621 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.561388621 kJ/mol
Kinetic Energy: 34.840366423130035 kJ/mol
Temperature: 174.59720501089026 K
Total Energy: -2899499.721022198 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3132 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899533.4014960364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4014960364 kJ/mol
Kinetic Energy: 33.33353774249554 kJ/mol
Temperature: 167.0459619248138 K
Total Energy: -2899500.067958294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3134 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899532.140445724 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.140445724 kJ/mol
Kinetic Energy: 32.0906318128109 kJ/mol
Temperature: 160.81732762232463 K
Total Energy: -2899500.0498139113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3136 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899529.8906871346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8906871346 kJ/mol
Kinetic Energy: 29.681008964776993 kJ/mol
Temperature: 148.74186867658304 K
Total Energy: -2899500.20967817 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3138 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899526.8968456285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8968456285 kJ/mol
Kinetic Energy: 27.529833018779755 kJ/mol
Temperature: 137.96157712923502 K
Total Energy: -2899499.3670126097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3140 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899524.374117034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.374117034 kJ/mol
Kinetic Energy: 24.693793639540672 kJ/mol
Temperature: 123.74919649861023 K
Total Energy: -2899499.6803233945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3142 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899523.610728148 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.610728148 kJ/mol
Kinetic Energy: 23.593332171440125 kJ/mol
Temperature: 118.2344009818507 K
Total Energy: -2899500.0173959765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3144 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899524.4458250287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4458250287 kJ/mol
Kinetic Energy: 24.55359038710594 kJ/mol
Temperature: 123.04658919215295 K
Total Energy: -2899499.8922346416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3146 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899525.2881199294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2881199294 kJ/mol
Kinetic Energy: 25.715519219636917 kJ/mol
Temperature: 128.86941907050903 K
Total Energy: -2899499.5726007097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3148 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899524.3549832865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3549832865 kJ/mol
Kinetic Energy: 25.223410949110985 kJ/mol
Temperature: 126.40329321083581 K
Total Energy: -2899499.1315723374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3150 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899522.4764825585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4764825585 kJ/mol
Kinetic Energy: 22.954670324921608 kJ/mol
Temperature: 115.03384413365411 K
Total Energy: -2899499.5218122336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3152 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899521.556181133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.556181133 kJ/mol
Kinetic Energy: 22.126032814383507 kJ/mol
Temperature: 110.88125309743916 K
Total Energy: -2899499.4301483184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3154 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899521.4908252005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4908252005 kJ/mol
Kinetic Energy: 22.53760067373514 kJ/mol
Temperature: 112.94376291844392 K
Total Energy: -2899498.9532245267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3156 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899521.340999585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.340999585 kJ/mol
Kinetic Energy: 23.191357120871544 kJ/mol
Temperature: 116.21996406517145 K
Total Energy: -2899498.1496424642 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3158 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899521.2674940126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2674940126 kJ/mol
Kinetic Energy: 22.502621680498123 kJ/mol
Temperature: 112.76847100620894 K
Total Energy: -2899498.764872332 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3160 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899522.0310539613 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0310539613 kJ/mol
Kinetic Energy: 23.40043894946575 kJ/mol
Temperature: 117.26774589524082 K
Total Energy: -2899498.630615012 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3162 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899524.2756084176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2756084176 kJ/mol
Kinetic Energy: 25.09337993711233 kJ/mol
Temperature: 125.75166254243302 K
Total Energy: -2899499.1822284805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3164 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899527.798635615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.798635615 kJ/mol
Kinetic Energy: 27.822896048426628 kJ/mol
Temperature: 139.43021799388444 K
Total Energy: -2899499.9757395666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3166 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899531.6237829193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6237829193 kJ/mol
Kinetic Energy: 31.690389841794968 kJ/mol
Temperature: 158.81157577061512 K
Total Energy: -2899499.9333930775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3168 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899533.8446954205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8446954205 kJ/mol
Kinetic Energy: 34.34776654839516 kJ/mol
Temperature: 172.12861555138545 K
Total Energy: -2899499.496928872 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3170 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899534.268033668 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.268033668 kJ/mol
Kinetic Energy: 34.39396554976702 kJ/mol
Temperature: 172.36013483036945 K
Total Energy: -2899499.874068118 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3172 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899534.318511281 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.318511281 kJ/mol
Kinetic Energy: 34.13109590113163 kJ/mol
Temperature: 171.0428035090931 K
Total Energy: -2899500.18741538 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.48488567536446486 kJ/mol
Step: 3174 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899534.509367198 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.509367198 kJ/mol
Kinetic Energy: 33.860640078783035 kJ/mol
Temperature: 169.68745523038967 K
Total Energy: -2899500.6487271194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3176 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899533.7644688 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7644688 kJ/mol
Kinetic Energy: 32.687326550483704 kJ/mol
Temperature: 163.80757267822088 K
Total Energy: -2899501.0771422493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3178 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899531.866602102 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.866602102 kJ/mol
Kinetic Energy: 30.53610396385193 kJ/mol
Temperature: 153.02704739841636 K
Total Energy: -2899501.330498138 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3180 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899530.0600269833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0600269833 kJ/mol
Kinetic Energy: 28.68224972486496 kJ/mol
Temperature: 143.7367384305454 K
Total Energy: -2899501.3777772584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3182 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899529.714811997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.714811997 kJ/mol
Kinetic Energy: 27.979467630386353 kJ/mol
Temperature: 140.21485269784532 K
Total Energy: -2899501.7353443666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3184 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899531.0122149438 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0122149438 kJ/mol
Kinetic Energy: 29.776216596364975 kJ/mol
Temperature: 149.21898726279665 K
Total Energy: -2899501.2359983474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3186 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899533.26937499 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.26937499 kJ/mol
Kinetic Energy: 31.955399379134178 kJ/mol
Temperature: 160.13963081913886 K
Total Energy: -2899501.313975611 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3188 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899534.955912489 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.955912489 kJ/mol
Kinetic Energy: 33.58103856444359 kJ/mol
Temperature: 168.28627470525976 K
Total Energy: -2899501.3748739245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3190 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899535.8590038046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8590038046 kJ/mol
Kinetic Energy: 34.02032679319382 kJ/mol
Temperature: 170.48770094752382 K
Total Energy: -2899501.8386770114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3192 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899537.1377201984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1377201984 kJ/mol
Kinetic Energy: 35.63919784128666 kJ/mol
Temperature: 178.60042734188266 K
Total Energy: -2899501.498522357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3194 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899539.3320912067 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.3320912067 kJ/mol
Kinetic Energy: 37.97765736281872 kJ/mol
Temperature: 190.3192620846638 K
Total Energy: -2899501.354433844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3196 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899540.5086406535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.5086406535 kJ/mol
Kinetic Energy: 38.84874011948705 kJ/mol
Temperature: 194.6845610255642 K
Total Energy: -2899501.659900534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3198 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899539.8452699105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8452699105 kJ/mol
Kinetic Energy: 38.042065516114235 kJ/mol
Temperature: 190.64203376303067 K
Total Energy: -2899501.8032043944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3200 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899537.990585621 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.990585621 kJ/mol
Kinetic Energy: 36.04926414042711 kJ/mol
Temperature: 180.6554123219359 K
Total Energy: -2899501.9413214806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3202 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899536.5903338483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5903338483 kJ/mol
Kinetic Energy: 34.55479571223259 kJ/mol
Temperature: 173.16611076377106 K
Total Energy: -2899502.035538136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3204 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899536.381317479 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.381317479 kJ/mol
Kinetic Energy: 34.84748027101159 kJ/mol
Temperature: 174.6328549791457 K
Total Energy: -2899501.533837208 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3206 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899536.116804404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.116804404 kJ/mol
Kinetic Energy: 34.12987899966538 kJ/mol
Temperature: 171.03670519220972 K
Total Energy: -2899501.9869254045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3208 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899534.9483458246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9483458246 kJ/mol
Kinetic Energy: 33.64839597791433 kJ/mol
Temperature: 168.62382615308113 K
Total Energy: -2899501.2999498467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3210 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899532.866341274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.866341274 kJ/mol
Kinetic Energy: 31.085644740611315 kJ/mol
Temperature: 155.78098754061887 K
Total Energy: -2899501.7806965336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3212 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899531.173773812 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.173773812 kJ/mol
Kinetic Energy: 28.860817610286176 kJ/mol
Temperature: 144.63160426865412 K
Total Energy: -2899502.312956202 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3214 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899530.862765026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.862765026 kJ/mol
Kinetic Energy: 27.852505460381508 kJ/mol
Temperature: 139.5786010650196 K
Total Energy: -2899503.0102595654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3216 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899531.257258261 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.257258261 kJ/mol
Kinetic Energy: 28.116838052868843 kJ/mol
Temperature: 140.90326370722795 K
Total Energy: -2899503.140420208 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3218 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899549.5890817503 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899549.5890817503 kJ/mol
Kinetic Energy: 53.41909521818161 kJ/mol
Temperature: 267.7016827559303 K
Total Energy: -2899496.169986532 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3220 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899541.465169925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.465169925 kJ/mol
Kinetic Energy: 45.72652167081833 kJ/mol
Temperature: 229.151518719232 K
Total Energy: -2899495.738648254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3222 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899532.700048757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.700048757 kJ/mol
Kinetic Energy: 36.91718879342079 kJ/mol
Temperature: 185.00488490590217 K
Total Energy: -2899495.7828599634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3224 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899528.5356848533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5356848533 kJ/mol
Kinetic Energy: 32.71277183294296 kJ/mol
Temperature: 163.93508784680847 K
Total Energy: -2899495.8229130204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3226 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899525.98574845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.98574845 kJ/mol
Kinetic Energy: 30.10050728917122 kJ/mol
Temperature: 150.8441208187235 K
Total Energy: -2899495.8852411606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3228 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899521.966794208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.966794208 kJ/mol
Kinetic Energy: 26.09191718697548 kJ/mol
Temperature: 130.75568031905502 K
Total Energy: -2899495.874877021 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3230 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899517.482581845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.482581845 kJ/mol
Kinetic Energy: 21.76576042175293 kJ/mol
Temperature: 109.07580271749927 K
Total Energy: -2899495.7168214233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3232 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899515.999678122 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.999678122 kJ/mol
Kinetic Energy: 20.331499740481377 kJ/mol
Temperature: 101.8882231390945 K
Total Energy: -2899495.6681783814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3234 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899520.213283808 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.213283808 kJ/mol
Kinetic Energy: 23.914435751736164 kJ/mol
Temperature: 119.8435628074697 K
Total Energy: -2899496.2988480562 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3236 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899527.6207521805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6207521805 kJ/mol
Kinetic Energy: 31.64023096859455 kJ/mol
Temperature: 158.5602121953608 K
Total Energy: -2899495.980521212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3238 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899531.83397711 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.83397711 kJ/mol
Kinetic Energy: 35.50194489955902 kJ/mol
Temperature: 177.9126050694608 K
Total Energy: -2899496.3320322107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3240 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899529.8563843127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8563843127 kJ/mol
Kinetic Energy: 33.0358350276947 kJ/mol
Temperature: 165.55406998265926 K
Total Energy: -2899496.820549285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3242 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899526.6376940017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6376940017 kJ/mol
Kinetic Energy: 29.68999409675598 kJ/mol
Temperature: 148.7868963008948 K
Total Energy: -2899496.947699905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3244 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899526.933751341 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.933751341 kJ/mol
Kinetic Energy: 30.16261950135231 kJ/mol
Temperature: 151.15538673688738 K
Total Energy: -2899496.7711318396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3246 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899529.0451408643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0451408643 kJ/mol
Kinetic Energy: 33.16498386859894 kJ/mol
Temperature: 166.20127978460053 K
Total Energy: -2899495.8801569957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3248 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899529.2839212944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2839212944 kJ/mol
Kinetic Energy: 33.41477209329605 kJ/mol
Temperature: 167.45305553652818 K
Total Energy: -2899495.869149201 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3250 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899526.9490808086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9490808086 kJ/mol
Kinetic Energy: 30.964905589818954 kJ/mol
Temperature: 155.17592162346654 K
Total Energy: -2899495.9841752187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3252 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899524.119986454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.119986454 kJ/mol
Kinetic Energy: 29.005335927009583 kJ/mol
Temperature: 145.3558358644514 K
Total Energy: -2899495.114650527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3254 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899523.9731123955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9731123955 kJ/mol
Kinetic Energy: 29.00922681391239 kJ/mol
Temperature: 145.3753344532433 K
Total Energy: -2899494.9638855816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3256 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899526.9941277597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9941277597 kJ/mol
Kinetic Energy: 31.656612306833267 kJ/mol
Temperature: 158.64230478405753 K
Total Energy: -2899495.337515453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3258 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899529.455853148 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.455853148 kJ/mol
Kinetic Energy: 33.834162294864655 kJ/mol
Temperature: 169.55476583754898 K
Total Energy: -2899495.621690853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3260 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899526.944928307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.944928307 kJ/mol
Kinetic Energy: 31.99290630221367 kJ/mol
Temperature: 160.32759106785457 K
Total Energy: -2899494.952022005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3262 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899521.047430388 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.047430388 kJ/mol
Kinetic Energy: 26.244588792324066 kJ/mol
Temperature: 131.5207708825312 K
Total Energy: -2899494.802841596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3264 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899517.900565076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.900565076 kJ/mol
Kinetic Energy: 23.721805453300476 kJ/mol
Temperature: 118.87822532224288 K
Total Energy: -2899494.178759623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3266 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899519.4517230806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4517230806 kJ/mol
Kinetic Energy: 25.047134436666965 kJ/mol
Temperature: 125.51991024040412 K
Total Energy: -2899494.404588644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3268 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899521.6297301874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6297301874 kJ/mol
Kinetic Energy: 27.56144878268242 kJ/mol
Temperature: 138.12001472844537 K
Total Energy: -2899494.0682814047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3270 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899521.517665251 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.517665251 kJ/mol
Kinetic Energy: 27.348242044448853 kJ/mol
Temperature: 137.05156154018167 K
Total Energy: -2899494.1694232067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3272 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899520.463031733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.463031733 kJ/mol
Kinetic Energy: 25.611554503440857 kJ/mol
Temperature: 128.34841568474866 K
Total Energy: -2899494.8514772295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3274 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899522.288270952 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.288270952 kJ/mol
Kinetic Energy: 27.20900848507881 kJ/mol
Temperature: 136.35381370324765 K
Total Energy: -2899495.079262467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3276 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899528.1622190755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1622190755 kJ/mol
Kinetic Energy: 32.539546728134155 kJ/mol
Temperature: 163.06699654231355 K
Total Energy: -2899495.6226723474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3278 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899534.6598622357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6598622357 kJ/mol
Kinetic Energy: 38.22923803329468 kJ/mol
Temperature: 191.5800204063876 K
Total Energy: -2899496.4306242024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3280 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899536.817532849 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.817532849 kJ/mol
Kinetic Energy: 40.68982455134392 kJ/mol
Temperature: 203.91087604439443 K
Total Energy: -2899496.1277082977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3282 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899533.2577124825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2577124825 kJ/mol
Kinetic Energy: 37.84400290250778 kJ/mol
Temperature: 189.64947305534875 K
Total Energy: -2899495.41370958 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3284 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899528.5936666317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5936666317 kJ/mol
Kinetic Energy: 33.87305647134781 kJ/mol
Temperature: 169.7496780960105 K
Total Energy: -2899494.7206101604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3286 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899527.0675249333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0675249333 kJ/mol
Kinetic Energy: 33.54171149432659 kJ/mol
Temperature: 168.08919306609718 K
Total Energy: -2899493.525813439 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3288 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899526.749409789 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.749409789 kJ/mol
Kinetic Energy: 33.775464192032814 kJ/mol
Temperature: 169.2606092098771 K
Total Energy: -2899492.973945597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3290 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899524.435443876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.435443876 kJ/mol
Kinetic Energy: 31.184738144278526 kJ/mol
Temperature: 156.27757908346285 K
Total Energy: -2899493.2507057316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3292 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899520.7241962715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7241962715 kJ/mol
Kinetic Energy: 27.93455182760954 kJ/mol
Temperature: 139.9897639737369 K
Total Energy: -2899492.789644444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3294 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899518.6305945055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6305945055 kJ/mol
Kinetic Energy: 26.01150505244732 kJ/mol
Temperature: 130.3527071193169 K
Total Energy: -2899492.619089453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3296 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899521.1436480796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1436480796 kJ/mol
Kinetic Energy: 28.24201250076294 kJ/mol
Temperature: 141.5305564422028 K
Total Energy: -2899492.901635579 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3298 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899527.5775165893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5775165893 kJ/mol
Kinetic Energy: 34.74756279587746 kJ/mol
Temperature: 174.13213372729965 K
Total Energy: -2899492.8299537934 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3300 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899532.7361393524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7361393524 kJ/mol
Kinetic Energy: 39.48531645536423 kJ/mol
Temperature: 197.87466665391494 K
Total Energy: -2899493.250822897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3302 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899532.603934677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.603934677 kJ/mol
Kinetic Energy: 39.531678557395935 kJ/mol
Temperature: 198.10700328708515 K
Total Energy: -2899493.0722561195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3304 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899530.1941697863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1941697863 kJ/mol
Kinetic Energy: 36.84035375714302 kJ/mol
Temperature: 184.61983779078048 K
Total Energy: -2899493.353816029 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3306 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899530.6589787425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6589787425 kJ/mol
Kinetic Energy: 38.089006677269936 kJ/mol
Temperature: 190.87727226305716 K
Total Energy: -2899492.5699720653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3308 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899533.550412165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.550412165 kJ/mol
Kinetic Energy: 41.57040818594396 kJ/mol
Temperature: 208.32378719212068 K
Total Energy: -2899491.980003979 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3310 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899533.853242138 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.853242138 kJ/mol
Kinetic Energy: 42.01190301775932 kJ/mol
Temperature: 210.53627149052176 K
Total Energy: -2899491.84133912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3312 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899530.3205106566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3205106566 kJ/mol
Kinetic Energy: 38.15681338310242 kJ/mol
Temperature: 191.21707527131392 K
Total Energy: -2899492.1636972735 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3314 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899526.1783369817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1783369817 kJ/mol
Kinetic Energy: 33.90923768281937 kJ/mol
Temperature: 169.93099474234313 K
Total Energy: -2899492.269099299 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3316 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899525.1572617916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1572617916 kJ/mol
Kinetic Energy: 32.15696054697037 kJ/mol
Temperature: 161.1497240000064 K
Total Energy: -2899493.0003012447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3318 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899527.941067849 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.941067849 kJ/mol
Kinetic Energy: 35.22470784187317 kJ/mol
Temperature: 176.52327365975273 K
Total Energy: -2899492.716360007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3320 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899530.954645348 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.954645348 kJ/mol
Kinetic Energy: 37.88397720456123 kJ/mol
Temperature: 189.84979819906368 K
Total Energy: -2899493.070668143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3322 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899529.88258608 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.88258608 kJ/mol
Kinetic Energy: 36.749757289886475 kJ/mol
Temperature: 184.16582735430146 K
Total Energy: -2899493.13282879 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3324 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899525.419197201 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.419197201 kJ/mol
Kinetic Energy: 32.23064386844635 kJ/mol
Temperature: 161.51897677506 K
Total Energy: -2899493.1885533324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3326 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899522.8890922433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8890922433 kJ/mol
Kinetic Energy: 30.002025647088885 kJ/mol
Temperature: 150.35059502615195 K
Total Energy: -2899492.887066596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3328 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899524.6189940455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6189940455 kJ/mol
Kinetic Energy: 31.98607450723648 kJ/mol
Temperature: 160.2933545648931 K
Total Energy: -2899492.6329195383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3330 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899526.662033869 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.662033869 kJ/mol
Kinetic Energy: 33.95701617002487 kJ/mol
Temperature: 170.17042937470083 K
Total Energy: -2899492.705017699 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3332 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899525.7277160035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7277160035 kJ/mol
Kinetic Energy: 33.508239060640335 kJ/mol
Temperature: 167.9214510482448 K
Total Energy: -2899492.219476943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3334 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899523.1478893985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1478893985 kJ/mol
Kinetic Energy: 29.676014304161072 kJ/mol
Temperature: 148.71683869346154 K
Total Energy: -2899493.4718750943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3336 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899522.43197057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.43197057 kJ/mol
Kinetic Energy: 28.497523441910744 kJ/mol
Temperature: 142.8110107184957 K
Total Energy: -2899493.934447128 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3338 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899525.537753146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.537753146 kJ/mol
Kinetic Energy: 32.07473351061344 kJ/mol
Temperature: 160.7376556953884 K
Total Energy: -2899493.4630196355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3340 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899530.2248010314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2248010314 kJ/mol
Kinetic Energy: 36.666012555360794 kJ/mol
Temperature: 183.7461533358085 K
Total Energy: -2899493.558788476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3342 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899532.2644336815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2644336815 kJ/mol
Kinetic Energy: 39.03007533401251 kJ/mol
Temperature: 195.59329491319568 K
Total Energy: -2899493.2343583475 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3344 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899529.855777247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.855777247 kJ/mol
Kinetic Energy: 35.95345090329647 kJ/mol
Temperature: 180.1752588355205 K
Total Energy: -2899493.9023263436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3346 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899527.3160685254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3160685254 kJ/mol
Kinetic Energy: 33.29490306973457 kJ/mol
Temperature: 166.85235012984438 K
Total Energy: -2899494.0211654557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3348 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899528.8873782703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8873782703 kJ/mol
Kinetic Energy: 35.29480320215225 kJ/mol
Temperature: 176.8745459121833 K
Total Energy: -2899493.592575068 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3350 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899532.25304924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.25304924 kJ/mol
Kinetic Energy: 37.26480133831501 kJ/mol
Temperature: 186.74689238160312 K
Total Energy: -2899494.9882479017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3352 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899532.572922267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.572922267 kJ/mol
Kinetic Energy: 37.5516320168972 kJ/mol
Temperature: 188.1843007654191 K
Total Energy: -2899495.02129025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3354 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899529.539928632 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.539928632 kJ/mol
Kinetic Energy: 34.50502222776413 kJ/mol
Temperature: 172.9166785056167 K
Total Energy: -2899495.034906404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3356 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899527.332298095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.332298095 kJ/mol
Kinetic Energy: 32.78274358808994 kJ/mol
Temperature: 164.28574067089184 K
Total Energy: -2899494.549554507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3358 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899529.1112695495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1112695495 kJ/mol
Kinetic Energy: 34.00111743807793 kJ/mol
Temperature: 170.39143618174714 K
Total Energy: -2899495.1101521114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3360 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899533.3887668536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3887668536 kJ/mol
Kinetic Energy: 38.523197531700134 kJ/mol
Temperature: 193.05315378807106 K
Total Energy: -2899494.865569322 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3362 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899535.497490729 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.497490729 kJ/mol
Kinetic Energy: 40.829412281513214 kJ/mol
Temperature: 204.61039875449984 K
Total Energy: -2899494.6680784477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3364 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899532.091233282 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.091233282 kJ/mol
Kinetic Energy: 38.04365727305412 kJ/mol
Temperature: 190.65001061118966 K
Total Energy: -2899494.047576009 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3366 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899526.166270014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.166270014 kJ/mol
Kinetic Energy: 31.770677372813225 kJ/mol
Temperature: 159.21392453878727 K
Total Energy: -2899494.395592641 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3368 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899524.1358013037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1358013037 kJ/mol
Kinetic Energy: 29.79533976363018 kJ/mol
Temperature: 149.31482011124925 K
Total Energy: -2899494.34046154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3370 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899526.172077896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.172077896 kJ/mol
Kinetic Energy: 32.37927743047476 kJ/mol
Temperature: 162.26383129770775 K
Total Energy: -2899493.7928004656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3372 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899526.687844097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.687844097 kJ/mol
Kinetic Energy: 32.03573451191187 kJ/mol
Temperature: 160.542218136299 K
Total Energy: -2899494.6521095852 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3374 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899523.726436927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.726436927 kJ/mol
Kinetic Energy: 28.694857105612755 kJ/mol
Temperature: 143.79991840443947 K
Total Energy: -2899495.0315798214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3376 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899520.7291950285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7291950285 kJ/mol
Kinetic Energy: 25.872003257274628 kJ/mol
Temperature: 129.65361505939578 K
Total Energy: -2899494.8571917713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3378 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899521.3283079355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3283079355 kJ/mol
Kinetic Energy: 25.69493067264557 kJ/mol
Temperature: 128.7662426941108 K
Total Energy: -2899495.633377263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3380 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899525.9381034183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9381034183 kJ/mol
Kinetic Energy: 30.980928272008896 kJ/mol
Temperature: 155.2562168618451 K
Total Energy: -2899494.9571751463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3382 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899530.5195407164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5195407164 kJ/mol
Kinetic Energy: 34.99217730760574 kJ/mol
Temperature: 175.35798220243245 K
Total Energy: -2899495.527363409 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3384 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899530.8640517336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8640517336 kJ/mol
Kinetic Energy: 35.23141618818045 kJ/mol
Temperature: 176.5568915184535 K
Total Energy: -2899495.6326355455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3386 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899527.335305586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.335305586 kJ/mol
Kinetic Energy: 31.76367099583149 kJ/mol
Temperature: 159.17881314462434 K
Total Energy: -2899495.57163459 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3388 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899525.246153981 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.246153981 kJ/mol
Kinetic Energy: 29.230812907218933 kJ/mol
Temperature: 146.48577950685558 K
Total Energy: -2899496.0153410737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3390 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899527.226787672 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.226787672 kJ/mol
Kinetic Energy: 30.575982689857483 kJ/mol
Temperature: 153.22689357728268 K
Total Energy: -2899496.650804982 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3392 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899529.0590856047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0590856047 kJ/mol
Kinetic Energy: 32.67872780561447 kJ/mol
Temperature: 163.76448137422778 K
Total Energy: -2899496.380357799 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3394 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899527.4184647487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4184647487 kJ/mol
Kinetic Energy: 30.378638327121735 kJ/mol
Temperature: 152.23793227475625 K
Total Energy: -2899497.0398264215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3396 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899524.5812775865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5812775865 kJ/mol
Kinetic Energy: 27.730221062898636 kJ/mol
Temperature: 138.96579137875935 K
Total Energy: -2899496.8510565236 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3398 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899524.6717285686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6717285686 kJ/mol
Kinetic Energy: 27.46671089529991 kJ/mol
Temperature: 137.64525019397593 K
Total Energy: -2899497.2050176733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3400 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899529.120734564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.120734564 kJ/mol
Kinetic Energy: 32.51022192835808 kJ/mol
Temperature: 162.9200397618875 K
Total Energy: -2899496.6105126357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3402 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899534.9072411438 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9072411438 kJ/mol
Kinetic Energy: 38.75592765957117 kJ/mol
Temperature: 194.2194454784229 K
Total Energy: -2899496.151313484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3404 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899537.6177066523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6177066523 kJ/mol
Kinetic Energy: 42.10443235933781 kJ/mol
Temperature: 210.99996823311332 K
Total Energy: -2899495.513274293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3406 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899535.075472349 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.075472349 kJ/mol
Kinetic Energy: 40.33681970834732 kJ/mol
Temperature: 202.14184588569907 K
Total Energy: -2899494.7386526405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3408 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899531.120112244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.120112244 kJ/mol
Kinetic Energy: 36.99034035205841 kJ/mol
Temperature: 185.37147283225184 K
Total Energy: -2899494.129771892 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3410 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899530.579547074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.579547074 kJ/mol
Kinetic Energy: 36.94955766946077 kJ/mol
Temperature: 185.1670966122111 K
Total Energy: -2899493.6299894047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3412 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899531.2681645975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2681645975 kJ/mol
Kinetic Energy: 37.172541439533234 kJ/mol
Temperature: 186.28454591066614 K
Total Energy: -2899494.095623158 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3414 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899528.3658971936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3658971936 kJ/mol
Kinetic Energy: 33.808812230825424 kJ/mol
Temperature: 169.42772784161224 K
Total Energy: -2899494.5570849627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3416 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899522.8198055993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8198055993 kJ/mol
Kinetic Energy: 27.81093154847622 kJ/mol
Temperature: 139.37025971947008 K
Total Energy: -2899495.008874051 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3418 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899519.0014107507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0014107507 kJ/mol
Kinetic Energy: 24.906967446208 kJ/mol
Temperature: 124.81748465533116 K
Total Energy: -2899494.0944433045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3420 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899520.2426785417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2426785417 kJ/mol
Kinetic Energy: 26.5252575725317 kJ/mol
Temperature: 132.9272998484704 K
Total Energy: -2899493.717420969 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3422 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899525.4085604246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4085604246 kJ/mol
Kinetic Energy: 31.983724892139435 kJ/mol
Temperature: 160.28157982567785 K
Total Energy: -2899493.4248355324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3424 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899530.418582176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.418582176 kJ/mol
Kinetic Energy: 36.08195924758911 kJ/mol
Temperature: 180.81925888596706 K
Total Energy: -2899494.3366229283 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3426 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899531.6788939466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6788939466 kJ/mol
Kinetic Energy: 37.28845442831516 kJ/mol
Temperature: 186.86542624986797 K
Total Energy: -2899494.3904395183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3428 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899529.9100296297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9100296297 kJ/mol
Kinetic Energy: 35.05579128861427 kJ/mol
Temperature: 175.6767740069966 K
Total Energy: -2899494.854238341 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3430 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899529.733771852 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.733771852 kJ/mol
Kinetic Energy: 34.41951134800911 kJ/mol
Temperature: 172.48815371853706 K
Total Energy: -2899495.314260504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3432 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899531.6033850717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6033850717 kJ/mol
Kinetic Energy: 35.39244428277016 kJ/mol
Temperature: 177.36385935863464 K
Total Energy: -2899496.210940789 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3434 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899531.2451000502 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2451000502 kJ/mol
Kinetic Energy: 34.99725389480591 kJ/mol
Temperature: 175.38342274818845 K
Total Energy: -2899496.2478461554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3436 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899527.5339752454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5339752454 kJ/mol
Kinetic Energy: 31.524986922740936 kJ/mol
Temperature: 157.9826841620497 K
Total Energy: -2899496.0089883227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3438 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899523.6321689286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6321689286 kJ/mol
Kinetic Energy: 27.188811779022217 kJ/mol
Temperature: 136.2526009781838 K
Total Energy: -2899496.4433571496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3440 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899522.797702257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.797702257 kJ/mol
Kinetic Energy: 25.65814173221588 kJ/mol
Temperature: 128.58188050640226 K
Total Energy: -2899497.139560525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3442 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899525.252440023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.252440023 kJ/mol
Kinetic Energy: 28.642191402614117 kJ/mol
Temperature: 143.53599223237168 K
Total Energy: -2899496.61024862 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3444 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899528.000154508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.000154508 kJ/mol
Kinetic Energy: 31.329891815781593 kJ/mol
Temperature: 157.00499466324501 K
Total Energy: -2899496.670262692 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3446 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899528.2780541703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2780541703 kJ/mol
Kinetic Energy: 31.477828070521355 kJ/mol
Temperature: 157.746354736318 K
Total Energy: -2899496.8002261 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3448 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899526.480058772 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.480058772 kJ/mol
Kinetic Energy: 29.754206240177155 kJ/mol
Temperature: 149.10868570554504 K
Total Energy: -2899496.725852532 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3450 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899526.303845964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.303845964 kJ/mol
Kinetic Energy: 30.20715683698654 kJ/mol
Temperature: 151.37857883038976 K
Total Energy: -2899496.096689127 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3452 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899528.658638909 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.658638909 kJ/mol
Kinetic Energy: 32.76346206665039 kJ/mol
Temperature: 164.18911425454425 K
Total Energy: -2899495.8951768423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3454 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899530.149569956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.149569956 kJ/mol
Kinetic Energy: 34.16954490542412 kJ/mol
Temperature: 171.23548485473083 K
Total Energy: -2899495.9800250507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3456 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899529.0276679303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0276679303 kJ/mol
Kinetic Energy: 33.02814099192619 kJ/mol
Temperature: 165.51551249092336 K
Total Energy: -2899495.9995269384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3458 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899527.480573178 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.480573178 kJ/mol
Kinetic Energy: 31.351820454001427 kJ/mol
Temperature: 157.11488670331082 K
Total Energy: -2899496.128752724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3460 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899528.239723974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.239723974 kJ/mol
Kinetic Energy: 33.30348798632622 kJ/mol
Temperature: 166.8953721355245 K
Total Energy: -2899494.9362359876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3462 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899531.8817954236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8817954236 kJ/mol
Kinetic Energy: 36.39104101061821 kJ/mol
Temperature: 182.36817520014486 K
Total Energy: -2899495.490754413 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3464 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899536.025495647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.025495647 kJ/mol
Kinetic Energy: 40.25465831160545 kJ/mol
Temperature: 201.73010652404307 K
Total Energy: -2899495.7708373354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3466 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899537.191649393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.191649393 kJ/mol
Kinetic Energy: 41.36811105906963 kJ/mol
Temperature: 207.310005864306 K
Total Energy: -2899495.823538334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3468 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899533.862175345 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.862175345 kJ/mol
Kinetic Energy: 38.18192069232464 kJ/mol
Temperature: 191.34289673835318 K
Total Energy: -2899495.6802546526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3470 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899529.8430111166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8430111166 kJ/mol
Kinetic Energy: 33.64820000529289 kJ/mol
Temperature: 168.62284406605178 K
Total Energy: -2899496.1948111113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3472 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899529.454245168 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.454245168 kJ/mol
Kinetic Energy: 33.52344200015068 kJ/mol
Temperature: 167.9976382706815 K
Total Energy: -2899495.9308031676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3474 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899530.2524796715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2524796715 kJ/mol
Kinetic Energy: 34.33964867889881 kJ/mol
Temperature: 172.08793408129148 K
Total Energy: -2899495.9128309926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3476 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899528.466122456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.466122456 kJ/mol
Kinetic Energy: 32.13895096629858 kJ/mol
Temperature: 161.05947172164272 K
Total Energy: -2899496.3271714896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3478 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899524.8139458764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8139458764 kJ/mol
Kinetic Energy: 28.644161760807037 kJ/mol
Temperature: 143.54586638321084 K
Total Energy: -2899496.1697841156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3480 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899522.957154642 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.957154642 kJ/mol
Kinetic Energy: 27.195828557014465 kJ/mol
Temperature: 136.2877644954313 K
Total Energy: -2899495.761326085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3482 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899525.323316427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.323316427 kJ/mol
Kinetic Energy: 29.135727167129517 kJ/mol
Temperature: 146.00927176137498 K
Total Energy: -2899496.18758926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3484 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899530.0501992786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0501992786 kJ/mol
Kinetic Energy: 34.301947355270386 kJ/mol
Temperature: 171.89899962374903 K
Total Energy: -2899495.7482519234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3486 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899534.160805948 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.160805948 kJ/mol
Kinetic Energy: 38.61257392168045 kJ/mol
Temperature: 193.5010499925773 K
Total Energy: -2899495.5482320264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3488 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899535.0508083976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0508083976 kJ/mol
Kinetic Energy: 38.82351154088974 kJ/mol
Temperature: 194.55813183546925 K
Total Energy: -2899496.2272968567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3490 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899534.195136873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.195136873 kJ/mol
Kinetic Energy: 38.16143826395273 kJ/mol
Temperature: 191.24025215929973 K
Total Energy: -2899496.033698609 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3492 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899535.1472737435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1472737435 kJ/mol
Kinetic Energy: 37.89957170933485 kJ/mol
Temperature: 189.927947691349 K
Total Energy: -2899497.247702034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3494 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899537.489195592 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.489195592 kJ/mol
Kinetic Energy: 39.39327874779701 kJ/mol
Temperature: 197.41343366050484 K
Total Energy: -2899498.095916844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3496 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899537.1944911666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1944911666 kJ/mol
Kinetic Energy: 39.24770903587341 kJ/mol
Temperature: 196.68393315734056 K
Total Energy: -2899497.9467821307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3498 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899533.0720904884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0720904884 kJ/mol
Kinetic Energy: 36.349313378334045 kJ/mol
Temperature: 182.15906350826265 K
Total Energy: -2899496.72277711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3500 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899528.1874372107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1874372107 kJ/mol
Kinetic Energy: 31.131241232156754 kJ/mol
Temperature: 156.00948743311287 K
Total Energy: -2899497.0561959785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3502 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899526.2529416247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2529416247 kJ/mol
Kinetic Energy: 28.890911631286144 kJ/mol
Temperature: 144.78241588441958 K
Total Energy: -2899497.3620299934 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3504 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899527.7985672425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7985672425 kJ/mol
Kinetic Energy: 29.757602959871292 kJ/mol
Temperature: 149.12570785042146 K
Total Energy: -2899498.0409642826 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3506 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899530.221898869 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.221898869 kJ/mol
Kinetic Energy: 33.26445817947388 kJ/mol
Temperature: 166.69978018606642 K
Total Energy: -2899496.9574406897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3508 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899530.340727657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.340727657 kJ/mol
Kinetic Energy: 32.76753903925419 kJ/mol
Temperature: 164.20954538356523 K
Total Energy: -2899497.573188618 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.2675718796151598 kJ/mol
Step: 3510 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899528.339537374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.339537374 kJ/mol
Kinetic Energy: 30.532337807118893 kJ/mol
Temperature: 153.0081738759271 K
Total Energy: -2899497.807199567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3512 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899528.798346706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.798346706 kJ/mol
Kinetic Energy: 30.179255932569504 kJ/mol
Temperature: 151.23875768530397 K
Total Energy: -2899498.6190907736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3514 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899532.7272600722 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7272600722 kJ/mol
Kinetic Energy: 33.79107362031937 kJ/mol
Temperature: 169.33883348908103 K
Total Energy: -2899498.936186452 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3516 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899535.7067653285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7067653285 kJ/mol
Kinetic Energy: 37.17189262062311 kJ/mol
Temperature: 186.28129445323628 K
Total Energy: -2899498.534872708 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3518 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899534.8453581114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8453581114 kJ/mol
Kinetic Energy: 36.50130765885115 kJ/mol
Temperature: 182.92075976121333 K
Total Energy: -2899498.3440504526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3520 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899531.8115134984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8115134984 kJ/mol
Kinetic Energy: 33.366784274578094 kJ/mol
Temperature: 167.21257187108768 K
Total Energy: -2899498.444729224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3522 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899530.1936740116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1936740116 kJ/mol
Kinetic Energy: 31.91329073905945 kJ/mol
Temperature: 159.9286097645791 K
Total Energy: -2899498.2803832726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3524 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899531.227987578 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.227987578 kJ/mol
Kinetic Energy: 33.299418210983276 kJ/mol
Temperature: 166.8749770744832 K
Total Energy: -2899497.928569367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3526 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899532.8343430464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8343430464 kJ/mol
Kinetic Energy: 35.88437882065773 kJ/mol
Temperature: 179.82911458357603 K
Total Energy: -2899496.9499642258 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3528 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899531.1462741876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1462741876 kJ/mol
Kinetic Energy: 34.075260162353516 kJ/mol
Temperature: 170.76299118416 K
Total Energy: -2899497.0710140252 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3530 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899525.866827622 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.866827622 kJ/mol
Kinetic Energy: 29.29469871520996 kJ/mol
Temperature: 146.80593353105928 K
Total Energy: -2899496.572128907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3532 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899520.9015248045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9015248045 kJ/mol
Kinetic Energy: 24.357559114694595 kJ/mol
Temperature: 122.06420824236399 K
Total Energy: -2899496.54396569 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3534 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899519.9282891895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9282891895 kJ/mol
Kinetic Energy: 23.203024119138718 kJ/mol
Temperature: 116.2784314550828 K
Total Energy: -2899496.7252650703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3536 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899520.555232587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.555232587 kJ/mol
Kinetic Energy: 23.823977172374725 kJ/mol
Temperature: 119.39024337523554 K
Total Energy: -2899496.7312554144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.0030945674566294 kJ/mol
Step: 3538 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899519.1827425556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1827425556 kJ/mol
Kinetic Energy: 21.234276365488768 kJ/mol
Temperature: 106.4123510877263 K
Total Energy: -2899497.94846619 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3540 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899516.5681153196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.5681153196 kJ/mol
Kinetic Energy: 19.14875888079405 kJ/mol
Temperature: 95.96109694743396 K
Total Energy: -2899497.419356439 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3542 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899516.108030442 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.108030442 kJ/mol
Kinetic Energy: 19.102794893085957 kJ/mol
Temperature: 95.73075540373365 K
Total Energy: -2899497.005235549 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3544 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899519.717985987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.717985987 kJ/mol
Kinetic Energy: 22.187038347125053 kJ/mol
Temperature: 111.18697305966674 K
Total Energy: -2899497.53094764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3546 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899526.1516880104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1516880104 kJ/mol
Kinetic Energy: 28.839137736707926 kJ/mol
Temperature: 144.52295887480892 K
Total Energy: -2899497.3125502737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3548 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899531.5157982414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5157982414 kJ/mol
Kinetic Energy: 33.75037243962288 kJ/mol
Temperature: 169.13486570343994 K
Total Energy: -2899497.7654258017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3550 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899533.46253516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.46253516 kJ/mol
Kinetic Energy: 36.365355521440506 kJ/mol
Temperature: 182.23945627206874 K
Total Energy: -2899497.0971796387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3552 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899533.557603163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.557603163 kJ/mol
Kinetic Energy: 37.27052503824234 kJ/mol
Temperature: 186.7755758345122 K
Total Energy: -2899496.287078125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3554 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899534.637401314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.637401314 kJ/mol
Kinetic Energy: 37.722438648343086 kJ/mol
Temperature: 189.04027225795707 K
Total Energy: -2899496.9149626656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3556 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899536.4519556286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4519556286 kJ/mol
Kinetic Energy: 39.171554654836655 kJ/mol
Temperature: 196.3022970425859 K
Total Energy: -2899497.2804009737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3558 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899534.8126711487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8126711487 kJ/mol
Kinetic Energy: 37.17348715662956 kJ/mol
Temperature: 186.28928522826527 K
Total Energy: -2899497.639183992 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3560 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899528.7672395837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7672395837 kJ/mol
Kinetic Energy: 32.22153741121292 kJ/mol
Temperature: 161.47334114766167 K
Total Energy: -2899496.5457021724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3562 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899522.3801679374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3801679374 kJ/mol
Kinetic Energy: 25.658624652773142 kJ/mol
Temperature: 128.58430058943225 K
Total Energy: -2899496.7215432846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3564 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899519.8873220566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8873220566 kJ/mol
Kinetic Energy: 23.21024037897587 kJ/mol
Temperature: 116.31459464530006 K
Total Energy: -2899496.6770816776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3566 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899521.532208674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.532208674 kJ/mol
Kinetic Energy: 25.24986197054386 kJ/mol
Temperature: 126.53584848754488 K
Total Energy: -2899496.2823467036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3568 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899524.3831659514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3831659514 kJ/mol
Kinetic Energy: 28.21866884827614 kJ/mol
Temperature: 141.41357327304087 K
Total Energy: -2899496.164497103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3570 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899525.9728822485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9728822485 kJ/mol
Kinetic Energy: 29.829941272735596 kJ/mol
Temperature: 149.48822031908844 K
Total Energy: -2899496.1429409757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3572 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899526.203050235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.203050235 kJ/mol
Kinetic Energy: 30.212949477136135 kJ/mol
Temperature: 151.40760776675253 K
Total Energy: -2899495.9901007577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3574 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899528.5308872717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5308872717 kJ/mol
Kinetic Energy: 33.83817982673645 kJ/mol
Temperature: 169.574899088369 K
Total Energy: -2899494.692707445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3576 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899533.489228447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.489228447 kJ/mol
Kinetic Energy: 38.4978292286396 kJ/mol
Temperature: 192.92602439004907 K
Total Energy: -2899494.9913992183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3578 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899536.8408332383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8408332383 kJ/mol
Kinetic Energy: 43.16082543134689 kJ/mol
Temperature: 216.29392167566968 K
Total Energy: -2899493.680007807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3580 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899534.7225226793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7225226793 kJ/mol
Kinetic Energy: 42.24865065515041 kJ/mol
Temperature: 211.72269631968126 K
Total Energy: -2899492.473872024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3582 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899529.9660637556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9660637556 kJ/mol
Kinetic Energy: 36.335109397768974 kJ/mol
Temperature: 182.08788241686506 K
Total Energy: -2899493.630954358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3584 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899527.172043712 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.172043712 kJ/mol
Kinetic Energy: 33.500687040388584 kJ/mol
Temperature: 167.88360524570277 K
Total Energy: -2899493.6713566715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3586 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899527.602687892 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.602687892 kJ/mol
Kinetic Energy: 33.998081259429455 kJ/mol
Temperature: 170.37622083356456 K
Total Energy: -2899493.6046066326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3588 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899529.0577050066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0577050066 kJ/mol
Kinetic Energy: 34.78877155482769 kJ/mol
Temperature: 174.33864516427184 K
Total Energy: -2899494.2689334517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3590 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899529.116275625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.116275625 kJ/mol
Kinetic Energy: 35.35848231613636 kJ/mol
Temperature: 177.19366412076258 K
Total Energy: -2899493.7577933087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3592 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899527.0678892857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0678892857 kJ/mol
Kinetic Energy: 33.3048270046711 kJ/mol
Temperature: 166.90208242259882 K
Total Energy: -2899493.763062281 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3594 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899525.4841546053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4841546053 kJ/mol
Kinetic Energy: 33.12252029776573 kJ/mol
Temperature: 165.98848004844916 K
Total Energy: -2899492.3616343075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3596 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899527.8794568833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8794568833 kJ/mol
Kinetic Energy: 35.965523302555084 kJ/mol
Temperature: 180.2357578309309 K
Total Energy: -2899491.9139335807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3598 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899531.6270574527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6270574527 kJ/mol
Kinetic Energy: 40.95306998491287 kJ/mol
Temperature: 205.23009055479366 K
Total Energy: -2899490.673987468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3600 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899531.5536207105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5536207105 kJ/mol
Kinetic Energy: 40.94297578930855 kJ/mol
Temperature: 205.17950502656058 K
Total Energy: -2899490.610644921 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3602 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899527.506732197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.506732197 kJ/mol
Kinetic Energy: 37.644043028354645 kJ/mol
Temperature: 188.64740451458022 K
Total Energy: -2899489.8626891687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3604 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899523.817499641 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.817499641 kJ/mol
Kinetic Energy: 34.24150671064854 kJ/mol
Temperature: 171.59611051254194 K
Total Energy: -2899489.57599293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3606 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899523.6503695208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6503695208 kJ/mol
Kinetic Energy: 34.06273792684078 kJ/mol
Temperature: 170.70023790268016 K
Total Energy: -2899489.587631594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3608 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899526.280228361 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.280228361 kJ/mol
Kinetic Energy: 36.80590561032295 kJ/mol
Temperature: 184.44720613474266 K
Total Energy: -2899489.4743227507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.4401032851741017 kJ/mol
Step: 3610 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899528.440654541 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.440654541 kJ/mol
Kinetic Energy: 39.05704119801521 kJ/mol
Temperature: 195.72843024525264 K
Total Energy: -2899489.383613343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3612 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899527.6712983763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6712983763 kJ/mol
Kinetic Energy: 38.41669261455536 kJ/mol
Temperature: 192.51942057104472 K
Total Energy: -2899489.2546057617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3614 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899525.616254701 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.616254701 kJ/mol
Kinetic Energy: 35.88000491261482 kJ/mol
Temperature: 179.8071954076985 K
Total Energy: -2899489.736249788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3616 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899526.85538296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.85538296 kJ/mol
Kinetic Energy: 37.37449035048485 kJ/mol
Temperature: 187.2965822072688 K
Total Energy: -2899489.4808926093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3618 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899531.0522214524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0522214524 kJ/mol
Kinetic Energy: 41.38045385479927 kJ/mol
Temperature: 207.37185991056495 K
Total Energy: -2899489.6717675976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3620 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899532.0285192225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0285192225 kJ/mol
Kinetic Energy: 42.66866201162338 kJ/mol
Temperature: 213.8275194441685 K
Total Energy: -2899489.359857211 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3622 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899527.429035237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.429035237 kJ/mol
Kinetic Energy: 38.46854192018509 kJ/mol
Temperature: 192.7792554916871 K
Total Energy: -2899488.960493317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3624 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899521.5055129523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5055129523 kJ/mol
Kinetic Energy: 32.95699596405029 kJ/mol
Temperature: 165.15897998874775 K
Total Energy: -2899488.5485169883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3626 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899519.238183694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.238183694 kJ/mol
Kinetic Energy: 30.05771479010582 kJ/mol
Temperature: 150.62967270869186 K
Total Energy: -2899489.180468904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3628 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899520.4158945363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4158945363 kJ/mol
Kinetic Energy: 30.858996033668518 kJ/mol
Temperature: 154.64517196764393 K
Total Energy: -2899489.5568985026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3630 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899521.633828377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.633828377 kJ/mol
Kinetic Energy: 31.558811902999878 kJ/mol
Temperature: 158.15219291350874 K
Total Energy: -2899490.075016474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3632 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899520.390203191 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.390203191 kJ/mol
Kinetic Energy: 31.218993604183197 kJ/mol
Temperature: 156.4492451182881 K
Total Energy: -2899489.171209587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3634 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899517.4831420598 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.4831420598 kJ/mol
Kinetic Energy: 28.081795394420624 kJ/mol
Temperature: 140.72765274645607 K
Total Energy: -2899489.4013466653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3636 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899516.992381124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.992381124 kJ/mol
Kinetic Energy: 27.61050608754158 kJ/mol
Temperature: 138.3658579612562 K
Total Energy: -2899489.3818750363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3638 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899520.521003712 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.521003712 kJ/mol
Kinetic Energy: 31.280384957790375 kJ/mol
Temperature: 156.75689856318795 K
Total Energy: -2899489.240618754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3640 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899523.286591014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.286591014 kJ/mol
Kinetic Energy: 34.35542397201061 kJ/mol
Temperature: 172.1669895668767 K
Total Energy: -2899488.931167042 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3642 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899521.4970030175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4970030175 kJ/mol
Kinetic Energy: 32.03465738892555 kJ/mol
Temperature: 160.5368202980392 K
Total Energy: -2899489.4623456285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3644 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899517.9159466666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.9159466666 kJ/mol
Kinetic Energy: 28.839355815201998 kJ/mol
Temperature: 144.5240517420617 K
Total Energy: -2899489.0765908514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3646 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899516.859996694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.859996694 kJ/mol
Kinetic Energy: 27.47556045651436 kJ/mol
Temperature: 137.68959842599077 K
Total Energy: -2899489.3844362376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3648 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899518.962253375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.962253375 kJ/mol
Kinetic Energy: 30.197092562913895 kJ/mol
Temperature: 151.3281432493684 K
Total Energy: -2899488.765160812 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3650 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899521.5471613025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5471613025 kJ/mol
Kinetic Energy: 33.08107218146324 kJ/mol
Temperature: 165.7807691084581 K
Total Energy: -2899488.466089121 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3652 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899522.3886173447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3886173447 kJ/mol
Kinetic Energy: 33.354147017002106 kJ/mol
Temperature: 167.14924217400662 K
Total Energy: -2899489.0344703277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3654 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899521.738353699 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.738353699 kJ/mol
Kinetic Energy: 33.57129654288292 kJ/mol
Temperature: 168.23745404376064 K
Total Energy: -2899488.167057156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3656 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899522.0651716753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0651716753 kJ/mol
Kinetic Energy: 33.73293648660183 kJ/mol
Temperature: 169.04748807292927 K
Total Energy: -2899488.3322351887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3658 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899525.8572266256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8572266256 kJ/mol
Kinetic Energy: 37.77867418527603 kJ/mol
Temperature: 189.32208811062446 K
Total Energy: -2899488.0785524403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3660 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899530.004711518 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.004711518 kJ/mol
Kinetic Energy: 42.1426083445549 kJ/mol
Temperature: 211.191281385119 K
Total Energy: -2899487.8621031735 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3662 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899530.340309001 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.340309001 kJ/mol
Kinetic Energy: 42.55888180434704 kJ/mol
Temperature: 213.27737260807666 K
Total Energy: -2899487.7814271967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3664 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899527.4578512292 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4578512292 kJ/mol
Kinetic Energy: 40.01479050517082 kJ/mol
Temperature: 200.52804544159198 K
Total Energy: -2899487.443060724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3666 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899525.5425837953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5425837953 kJ/mol
Kinetic Energy: 38.27846521139145 kJ/mol
Temperature: 191.82671493312955 K
Total Energy: -2899487.264118584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3668 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899526.1355744735 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1355744735 kJ/mol
Kinetic Energy: 38.39460426568985 kJ/mol
Temperature: 192.40872816533388 K
Total Energy: -2899487.740970208 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3670 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899527.178097429 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.178097429 kJ/mol
Kinetic Energy: 38.609126187860966 kJ/mol
Temperature: 193.4837721981594 K
Total Energy: -2899488.5689712414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3672 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899526.4618530096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4618530096 kJ/mol
Kinetic Energy: 38.1174650862813 kJ/mol
Temperature: 191.01988725774743 K
Total Energy: -2899488.3443879234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3674 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899523.787781725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.787781725 kJ/mol
Kinetic Energy: 36.214669942855835 kJ/mol
Temperature: 181.48431838009566 K
Total Energy: -2899487.5731117823 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3676 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899521.853225857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.853225857 kJ/mol
Kinetic Energy: 33.6333941668272 kJ/mol
Temperature: 168.54864685519132 K
Total Energy: -2899488.21983169 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3678 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899524.0949157705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0949157705 kJ/mol
Kinetic Energy: 35.18459913134575 kJ/mol
Temperature: 176.32227494838358 K
Total Energy: -2899488.910316639 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3680 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899528.3396094632 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3396094632 kJ/mol
Kinetic Energy: 39.92498207092285 kJ/mol
Temperature: 200.07798411285435 K
Total Energy: -2899488.4146273923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3682 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899529.581903663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.581903663 kJ/mol
Kinetic Energy: 40.5532705783844 kJ/mol
Temperature: 203.22655654779933 K
Total Energy: -2899489.0286330846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3684 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899527.1413467955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1413467955 kJ/mol
Kinetic Energy: 38.79567015171051 kJ/mol
Temperature: 194.41860894195898 K
Total Energy: -2899488.345676644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3686 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899525.1235978375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1235978375 kJ/mol
Kinetic Energy: 36.16606574319303 kJ/mol
Temperature: 181.2407458151618 K
Total Energy: -2899488.9575320943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3688 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899526.151878647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.151878647 kJ/mol
Kinetic Energy: 37.507077284157276 kJ/mol
Temperature: 187.96102148896367 K
Total Energy: -2899488.644801363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3690 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899528.653431869 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.653431869 kJ/mol
Kinetic Energy: 40.01275619864464 kJ/mol
Temperature: 200.51785082339268 K
Total Energy: -2899488.6406756705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3692 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899529.693793581 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.693793581 kJ/mol
Kinetic Energy: 40.857557356357574 kJ/mol
Temperature: 204.7514435225992 K
Total Energy: -2899488.8362362245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3694 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899528.200306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.200306 kJ/mol
Kinetic Energy: 38.28982436656952 kJ/mol
Temperature: 191.88363961415297 K
Total Energy: -2899489.9104816336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3696 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899525.740886096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.740886096 kJ/mol
Kinetic Energy: 34.9590020775795 kJ/mol
Temperature: 175.19172957558493 K
Total Energy: -2899490.7818840183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3698 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899525.7910644505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7910644505 kJ/mol
Kinetic Energy: 35.707733511924744 kJ/mol
Temperature: 178.94388344655246 K
Total Energy: -2899490.0833309386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3700 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899528.692705256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.692705256 kJ/mol
Kinetic Energy: 38.45013302564621 kJ/mol
Temperature: 192.6870021125236 K
Total Energy: -2899490.2425722303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3702 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899530.7901510475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7901510475 kJ/mol
Kinetic Energy: 40.44988399744034 kJ/mol
Temperature: 202.7084503990511 K
Total Energy: -2899490.34026705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3704 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899529.386948843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.386948843 kJ/mol
Kinetic Energy: 38.59408617019653 kJ/mol
Temperature: 193.40840143380998 K
Total Energy: -2899490.792862673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3706 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899527.203254181 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.203254181 kJ/mol
Kinetic Energy: 36.980294317007065 kJ/mol
Temperature: 185.32112865331572 K
Total Energy: -2899490.222959864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.5984888761841796 kJ/mol
Step: 3708 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899527.6335997162 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6335997162 kJ/mol
Kinetic Energy: 37.34313315153122 kJ/mol
Temperature: 187.13944036703148 K
Total Energy: -2899490.2904665647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3710 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899530.557345411 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.557345411 kJ/mol
Kinetic Energy: 39.857606917619705 kJ/mol
Temperature: 199.74034376455708 K
Total Energy: -2899490.699738493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3712 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899532.9829474837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9829474837 kJ/mol
Kinetic Energy: 42.12534910440445 kJ/mol
Temperature: 211.10478932432136 K
Total Energy: -2899490.8575983793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3714 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899532.770456444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.770456444 kJ/mol
Kinetic Energy: 42.39283537864685 kJ/mol
Temperature: 212.44525616368546 K
Total Energy: -2899490.3776210654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3716 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899529.8780815885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8780815885 kJ/mol
Kinetic Energy: 39.05809098482132 kJ/mol
Temperature: 195.73369109239692 K
Total Energy: -2899490.8199906037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3718 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899527.524348327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.524348327 kJ/mol
Kinetic Energy: 36.47720676660538 kJ/mol
Temperature: 182.79998180000376 K
Total Energy: -2899491.0471415604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3720 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899528.662414836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.662414836 kJ/mol
Kinetic Energy: 37.23020887374878 kJ/mol
Temperature: 186.57353749909842 K
Total Energy: -2899491.4322059625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3722 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899530.3098657806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3098657806 kJ/mol
Kinetic Energy: 37.70604133605957 kJ/mol
Temperature: 188.95809961776084 K
Total Energy: -2899492.6038244446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3724 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899528.062328926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.062328926 kJ/mol
Kinetic Energy: 35.97649899125099 kJ/mol
Temperature: 180.29076082791727 K
Total Energy: -2899492.0858299346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3726 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899523.4842941756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4842941756 kJ/mol
Kinetic Energy: 31.96051263809204 kJ/mol
Temperature: 160.1652551398391 K
Total Energy: -2899491.5237815375 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3728 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899521.3146517035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3146517035 kJ/mol
Kinetic Energy: 29.738625466823578 kJ/mol
Temperature: 149.0306050261858 K
Total Energy: -2899491.5760262366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3730 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899523.33849882 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.33849882 kJ/mol
Kinetic Energy: 31.776635885238647 kJ/mol
Temperature: 159.2437847188688 K
Total Energy: -2899491.561862935 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3732 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899526.6439398257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6439398257 kJ/mol
Kinetic Energy: 34.33221781253815 kJ/mol
Temperature: 172.05069542307461 K
Total Energy: -2899492.311722013 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3734 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899528.324629622 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.324629622 kJ/mol
Kinetic Energy: 36.62392348051071 kJ/mol
Temperature: 183.5352303294006 K
Total Energy: -2899491.7007061415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.6007294269659059 kJ/mol
Step: 3736 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899527.568034479 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.568034479 kJ/mol
Kinetic Energy: 35.915459379553795 kJ/mol
Temperature: 179.9848700841791 K
Total Energy: -2899491.6525750994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3738 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899526.4135716464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4135716464 kJ/mol
Kinetic Energy: 34.2249560803175 kJ/mol
Temperature: 171.51316954223546 K
Total Energy: -2899492.188615566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3740 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899528.030068834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.030068834 kJ/mol
Kinetic Energy: 35.220519840717316 kJ/mol
Temperature: 176.50228612800538 K
Total Energy: -2899492.809548993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3742 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899531.4527182146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4527182146 kJ/mol
Kinetic Energy: 38.264296650886536 kJ/mol
Temperature: 191.75571134398407 K
Total Energy: -2899493.1884215637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3744 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899531.2686096746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2686096746 kJ/mol
Kinetic Energy: 38.304329976439476 kJ/mol
Temperature: 191.95633227500258 K
Total Energy: -2899492.964279698 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3746 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899526.0440601655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0440601655 kJ/mol
Kinetic Energy: 32.41049376130104 kJ/mol
Temperature: 162.420267198719 K
Total Energy: -2899493.633566404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3748 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899520.6037343577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6037343577 kJ/mol
Kinetic Energy: 27.193943977355957 kJ/mol
Temperature: 136.27832021068986 K
Total Energy: -2899493.4097903804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3750 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899518.9641610887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.9641610887 kJ/mol
Kinetic Energy: 26.244443655014038 kJ/mol
Temperature: 131.52004354894444 K
Total Energy: -2899492.7197174337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3752 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899520.103800105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.103800105 kJ/mol
Kinetic Energy: 27.644940555095673 kJ/mol
Temperature: 138.5384210657301 K
Total Energy: -2899492.45885955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3754 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899521.2481510756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2481510756 kJ/mol
Kinetic Energy: 28.1324213296175 kJ/mol
Temperature: 140.98135693197145 K
Total Energy: -2899493.115729746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3756 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899521.6039680107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6039680107 kJ/mol
Kinetic Energy: 28.060087651014328 kJ/mol
Temperature: 140.61886768720032 K
Total Energy: -2899493.5438803597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3758 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899522.267881628 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.267881628 kJ/mol
Kinetic Energy: 29.810274869203568 kJ/mol
Temperature: 149.3896651245877 K
Total Energy: -2899492.457606759 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3760 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899525.58962251 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.58962251 kJ/mol
Kinetic Energy: 32.5727102458477 kJ/mol
Temperature: 163.2331904746848 K
Total Energy: -2899493.0169122643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3762 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 62.660609900951385 kJ/mol
Temperature: 314.01413005004076 K
Total Energy: -2899488.3289056662 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3764 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899549.5672423057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899549.5672423057 kJ/mol
Kinetic Energy: 62.5230393409729 kJ/mol
Temperature: 313.3247160819925 K
Total Energy: -2899487.0442029648 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3766 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899543.107316129 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.107316129 kJ/mol
Kinetic Energy: 55.07629472017288 kJ/mol
Temperature: 276.0064863759354 K
Total Energy: -2899488.0310214087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3768 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899535.4438889036 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4438889036 kJ/mol
Kinetic Energy: 47.22513264603913 kJ/mol
Temperature: 236.66158002267707 K
Total Energy: -2899488.2187562576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3770 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899529.624008032 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.624008032 kJ/mol
Kinetic Energy: 40.707098841667175 kJ/mol
Temperature: 203.99744352684732 K
Total Energy: -2899488.9169091904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3772 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899526.1020498266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1020498266 kJ/mol
Kinetic Energy: 37.27143469452858 kJ/mol
Temperature: 186.78013443883827 K
Total Energy: -2899488.830615132 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3774 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899523.2425507316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2425507316 kJ/mol
Kinetic Energy: 34.36317731440067 kJ/mol
Temperature: 172.20584426473943 K
Total Energy: -2899488.8793734172 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3776 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899520.130382276 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.130382276 kJ/mol
Kinetic Energy: 31.809046536684036 kJ/mol
Temperature: 159.40620577627737 K
Total Energy: -2899488.3213357395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3778 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899518.897704923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.897704923 kJ/mol
Kinetic Energy: 30.35845448076725 kJ/mol
Temperature: 152.1367839941365 K
Total Energy: -2899488.5392504423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3780 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899521.4066434447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4066434447 kJ/mol
Kinetic Energy: 32.71494238823652 kJ/mol
Temperature: 163.94596525501294 K
Total Energy: -2899488.6917010564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3782 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899525.214389798 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.214389798 kJ/mol
Kinetic Energy: 36.207040414214134 kJ/mol
Temperature: 181.44608415602886 K
Total Energy: -2899489.007349384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3784 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899526.508159282 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.508159282 kJ/mol
Kinetic Energy: 37.45640794932842 kJ/mol
Temperature: 187.7070998127839 K
Total Energy: -2899489.051751333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3786 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899524.6290689562 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6290689562 kJ/mol
Kinetic Energy: 35.59849190711975 kJ/mol
Temperature: 178.3964357349465 K
Total Energy: -2899489.030577049 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3788 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899522.7107917103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7107917103 kJ/mol
Kinetic Energy: 33.94327247142792 kJ/mol
Temperature: 170.10155491648197 K
Total Energy: -2899488.767519239 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3790 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899523.021194821 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.021194821 kJ/mol
Kinetic Energy: 34.227945148944855 kJ/mol
Temperature: 171.528148805702 K
Total Energy: -2899488.7932496723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3792 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899525.3874508007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3874508007 kJ/mol
Kinetic Energy: 36.30873552709818 kJ/mol
Temperature: 181.95571376948303 K
Total Energy: -2899489.0787152736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3794 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899527.662718617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.662718617 kJ/mol
Kinetic Energy: 38.132571667432785 kJ/mol
Temperature: 191.09559159490297 K
Total Energy: -2899489.5301469495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3796 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899528.8337105014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8337105014 kJ/mol
Kinetic Energy: 39.75931926071644 kJ/mol
Temperature: 199.24779009924927 K
Total Energy: -2899489.0743912407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3798 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899529.979629932 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.979629932 kJ/mol
Kinetic Energy: 40.83149456977844 kJ/mol
Temperature: 204.6208338258972 K
Total Energy: -2899489.148135362 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3800 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899533.035180681 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.035180681 kJ/mol
Kinetic Energy: 43.52518266439438 kJ/mol
Temperature: 218.11984261298105 K
Total Energy: -2899489.5099980165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3802 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899536.848977441 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.848977441 kJ/mol
Kinetic Energy: 46.80248153209686 kJ/mol
Temperature: 234.54352815454092 K
Total Energy: -2899490.046495909 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3804 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899538.012008308 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.012008308 kJ/mol
Kinetic Energy: 47.767930045723915 kJ/mol
Temperature: 239.38172675480862 K
Total Energy: -2899490.2440782622 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3806 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899534.9774139645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9774139645 kJ/mol
Kinetic Energy: 44.460951536893845 kJ/mol
Temperature: 222.80930619928048 K
Total Energy: -2899490.5164624276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3808 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899530.483714993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.483714993 kJ/mol
Kinetic Energy: 39.172455897554755 kJ/mol
Temperature: 196.30681348359303 K
Total Energy: -2899491.3112590956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3810 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899527.685422578 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.685422578 kJ/mol
Kinetic Energy: 36.1681641805917 kJ/mol
Temperature: 181.25126181548882 K
Total Energy: -2899491.5172583973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3812 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899527.1461234367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1461234367 kJ/mol
Kinetic Energy: 36.463360361754894 kJ/mol
Temperature: 182.73059264499366 K
Total Energy: -2899490.682763075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3814 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899526.920131977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.920131977 kJ/mol
Kinetic Energy: 36.91844534128904 kJ/mol
Temperature: 185.01118190470794 K
Total Energy: -2899490.001686636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3816 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899524.9224401875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9224401875 kJ/mol
Kinetic Energy: 35.846345990896225 kJ/mol
Temperature: 179.63851883339456 K
Total Energy: -2899489.0760941966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3818 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899522.5664063585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5664063585 kJ/mol
Kinetic Energy: 33.66918048262596 kJ/mol
Temperature: 168.7279845418338 K
Total Energy: -2899488.897225876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3820 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899524.027016673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.027016673 kJ/mol
Kinetic Energy: 34.69920262694359 kJ/mol
Temperature: 173.88978408530213 K
Total Energy: -2899489.327814046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3822 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899529.3237967314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3237967314 kJ/mol
Kinetic Energy: 39.77520453929901 kJ/mol
Temperature: 199.32739676031744 K
Total Energy: -2899489.548592192 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3824 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899533.6022050926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6022050926 kJ/mol
Kinetic Energy: 44.360217928886414 kJ/mol
Temperature: 222.30449502148863 K
Total Energy: -2899489.2419871637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3826 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899533.3562877756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3562877756 kJ/mol
Kinetic Energy: 44.51749062538147 kJ/mol
Temperature: 223.0926432544628 K
Total Energy: -2899488.83879715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3828 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899530.2295237062 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2295237062 kJ/mol
Kinetic Energy: 40.94303011894226 kJ/mol
Temperature: 205.1797772912687 K
Total Energy: -2899489.2864935873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3830 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899527.8816984184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8816984184 kJ/mol
Kinetic Energy: 38.661431044340134 kJ/mol
Temperature: 193.74589004269777 K
Total Energy: -2899489.220267374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3832 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899528.0292649027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0292649027 kJ/mol
Kinetic Energy: 39.40967836976051 kJ/mol
Temperature: 197.49561787531152 K
Total Energy: -2899488.619586533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3834 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899528.7309615747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7309615747 kJ/mol
Kinetic Energy: 39.46288865804672 kJ/mol
Temperature: 197.76227315384006 K
Total Energy: -2899489.2680729167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3836 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899527.1578722866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1578722866 kJ/mol
Kinetic Energy: 37.93547862768173 kJ/mol
Temperature: 190.1078897593451 K
Total Energy: -2899489.222393659 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3838 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899523.4587240783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4587240783 kJ/mol
Kinetic Energy: 34.52731063961983 kJ/mol
Temperature: 173.02837349661866 K
Total Energy: -2899488.9314134386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3840 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899521.8551835786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8551835786 kJ/mol
Kinetic Energy: 32.99665692448616 kJ/mol
Temperature: 165.35773486853432 K
Total Energy: -2899488.858526654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3842 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899524.905714117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.905714117 kJ/mol
Kinetic Energy: 36.17217147350311 kJ/mol
Temperature: 181.27134375531386 K
Total Energy: -2899488.7335426435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3844 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899529.5079348087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5079348087 kJ/mol
Kinetic Energy: 40.38077116012573 kJ/mol
Temperature: 202.36210191123808 K
Total Energy: -2899489.1271636486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3846 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899530.7752258405 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7752258405 kJ/mol
Kinetic Energy: 40.83856028318405 kJ/mol
Temperature: 204.65624257553677 K
Total Energy: -2899489.9366655573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3848 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899528.8091407833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8091407833 kJ/mol
Kinetic Energy: 39.43320149183273 kJ/mol
Temperature: 197.61350042904417 K
Total Energy: -2899489.3759392914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3850 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899526.9547006674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9547006674 kJ/mol
Kinetic Energy: 37.90973997116089 kJ/mol
Temperature: 189.97890439120354 K
Total Energy: -2899489.0449606963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3852 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899527.1657796763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1657796763 kJ/mol
Kinetic Energy: 38.83395075798035 kJ/mol
Temperature: 194.61044638648133 K
Total Energy: -2899488.3318289183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3854 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899528.6322215796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6322215796 kJ/mol
Kinetic Energy: 40.51490217447281 kJ/mol
Temperature: 203.03427911872944 K
Total Energy: -2899488.117319405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3856 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899528.3100015274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3100015274 kJ/mol
Kinetic Energy: 39.67865061759949 kJ/mol
Temperature: 198.84353144567524 K
Total Energy: -2899488.63135091 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3858 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899525.1796819903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1796819903 kJ/mol
Kinetic Energy: 36.678177148103714 kJ/mol
Temperature: 183.80711434486378 K
Total Energy: -2899488.501504842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3860 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899522.482681712 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.482681712 kJ/mol
Kinetic Energy: 34.37474945187569 kJ/mol
Temperature: 172.2638362741977 K
Total Energy: -2899488.1079322603 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3862 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899523.59739846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.59739846 kJ/mol
Kinetic Energy: 35.62549525499344 kJ/mol
Temperature: 178.5317589117301 K
Total Energy: -2899487.971903205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3864 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899527.428490528 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.428490528 kJ/mol
Kinetic Energy: 39.02567595243454 kJ/mol
Temperature: 195.57124808056594 K
Total Energy: -2899488.4028145755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3866 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899529.218335767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.218335767 kJ/mol
Kinetic Energy: 40.10900691151619 kJ/mol
Temperature: 201.0001966530428 K
Total Energy: -2899489.1093288553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3868 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899527.3327738643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3327738643 kJ/mol
Kinetic Energy: 38.3989235162735 kJ/mol
Temperature: 192.43037343365535 K
Total Energy: -2899488.933850348 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3870 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899524.4713645224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4713645224 kJ/mol
Kinetic Energy: 35.70286896824837 kJ/mol
Temperature: 178.9195055247122 K
Total Energy: -2899488.768495554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3872 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899523.49008813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.49008813 kJ/mol
Kinetic Energy: 35.03613540530205 kJ/mol
Temperature: 175.57827153297964 K
Total Energy: -2899488.4539527246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3874 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899524.2177376775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2177376775 kJ/mol
Kinetic Energy: 35.88718366622925 kJ/mol
Temperature: 179.84317064117678 K
Total Energy: -2899488.3305540113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3876 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899524.4087613886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4087613886 kJ/mol
Kinetic Energy: 35.79649364948273 kJ/mol
Temperature: 179.3886913956364 K
Total Energy: -2899488.612267739 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3878 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899522.4422680615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4422680615 kJ/mol
Kinetic Energy: 33.22758087515831 kJ/mol
Temperature: 166.5149751761639 K
Total Energy: -2899489.2146871863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3880 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899520.035164445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.035164445 kJ/mol
Kinetic Energy: 30.662531912326813 kJ/mol
Temperature: 153.66062186117864 K
Total Energy: -2899489.372632533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3882 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899520.6401726496 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6401726496 kJ/mol
Kinetic Energy: 32.17887604236603 kJ/mol
Temperature: 161.2595501768049 K
Total Energy: -2899488.4612966073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3884 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899524.781095945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.781095945 kJ/mol
Kinetic Energy: 36.60986852645874 kJ/mol
Temperature: 183.4647960617403 K
Total Energy: -2899488.1712274184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3886 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899528.4181981073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4181981073 kJ/mol
Kinetic Energy: 40.55111885070801 kJ/mol
Temperature: 203.21577349133892 K
Total Energy: -2899487.8670792566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3888 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899528.5931621483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5931621483 kJ/mol
Kinetic Energy: 40.169569313526154 kJ/mol
Temperature: 201.30369593290874 K
Total Energy: -2899488.4235928347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3890 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899526.923612166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.923612166 kJ/mol
Kinetic Energy: 38.81574887037277 kJ/mol
Temperature: 194.51923039111526 K
Total Energy: -2899488.107863296 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3892 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899526.3504536785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3504536785 kJ/mol
Kinetic Energy: 38.463925778865814 kJ/mol
Temperature: 192.75612240053383 K
Total Energy: -2899487.8865278997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3894 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899527.6511240066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6511240066 kJ/mol
Kinetic Energy: 39.54987332224846 kJ/mol
Temperature: 198.19818358784605 K
Total Energy: -2899488.1012506844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3896 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899528.434335147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.434335147 kJ/mol
Kinetic Energy: 40.019093945622444 kJ/mol
Temperature: 200.54961147983792 K
Total Energy: -2899488.4152412014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3898 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899526.3999084416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3999084416 kJ/mol
Kinetic Energy: 38.17355965077877 kJ/mol
Temperature: 191.30099664846438 K
Total Energy: -2899488.226348791 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3900 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899522.869906871 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.869906871 kJ/mol
Kinetic Energy: 35.96510773897171 kJ/mol
Temperature: 180.2336752971458 K
Total Energy: -2899486.904799132 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3902 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899522.3069505533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3069505533 kJ/mol
Kinetic Energy: 35.362798780202866 kJ/mol
Temperature: 177.2152954248766 K
Total Energy: -2899486.944151773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3904 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899526.16008203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.16008203 kJ/mol
Kinetic Energy: 40.667224526405334 kJ/mol
Temperature: 203.79761945175326 K
Total Energy: -2899485.4928575037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3906 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899530.124034313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.124034313 kJ/mol
Kinetic Energy: 45.57582223787904 kJ/mol
Temperature: 228.39631139826483 K
Total Energy: -2899484.548212075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3908 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899530.0229702885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0229702885 kJ/mol
Kinetic Energy: 45.287158800754696 kJ/mol
Temperature: 226.94971842336182 K
Total Energy: -2899484.735811488 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3910 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899527.4942016616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4942016616 kJ/mol
Kinetic Energy: 42.099875308573246 kJ/mol
Temperature: 210.9771312653007 K
Total Energy: -2899485.394326353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3912 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899526.136912848 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.136912848 kJ/mol
Kinetic Energy: 40.295515447854996 kJ/mol
Temperature: 201.9348558572528 K
Total Energy: -2899485.8413974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3914 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899527.0493373782 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0493373782 kJ/mol
Kinetic Energy: 41.67131561040878 kJ/mol
Temperature: 208.8294694246907 K
Total Energy: -2899485.378021768 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3916 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899528.435528557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.435528557 kJ/mol
Kinetic Energy: 41.72400704026222 kJ/mol
Temperature: 209.0935245229841 K
Total Energy: -2899486.7115215166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3918 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899527.3671645806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3671645806 kJ/mol
Kinetic Energy: 41.13727453351021 kJ/mol
Temperature: 206.15320367435132 K
Total Energy: -2899486.229890047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3920 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899523.580136024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.580136024 kJ/mol
Kinetic Energy: 38.199123337864876 kJ/mol
Temperature: 191.42910518385693 K
Total Energy: -2899485.381012686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3922 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899521.0189594873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0189594873 kJ/mol
Kinetic Energy: 36.306150406599045 kJ/mol
Temperature: 181.94275883071217 K
Total Energy: -2899484.7128090807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3924 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899523.0844704728 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0844704728 kJ/mol
Kinetic Energy: 38.811026245355606 kJ/mol
Temperature: 194.495563673082 K
Total Energy: -2899484.2734442274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3926 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899527.104574255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.104574255 kJ/mol
Kinetic Energy: 42.8081790804863 kJ/mol
Temperature: 214.52668804586855 K
Total Energy: -2899484.2963951747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3928 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899528.0652227746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0652227746 kJ/mol
Kinetic Energy: 44.37160249054432 kJ/mol
Temperature: 222.3615470232272 K
Total Energy: -2899483.693620284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3930 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899525.5912812287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5912812287 kJ/mol
Kinetic Energy: 41.796782188117504 kJ/mol
Temperature: 209.45822612386482 K
Total Energy: -2899483.7944990406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3932 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899523.33289308 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.33289308 kJ/mol
Kinetic Energy: 40.1428307890892 kJ/mol
Temperature: 201.16969987855876 K
Total Energy: -2899483.190062291 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3934 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899524.099145386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.099145386 kJ/mol
Kinetic Energy: 40.576448649168015 kJ/mol
Temperature: 203.34270992940318 K
Total Energy: -2899483.5226967367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3936 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899526.738798054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.738798054 kJ/mol
Kinetic Energy: 41.43983770906925 kJ/mol
Temperature: 207.66945307742182 K
Total Energy: -2899485.298960345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3938 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899527.9639336145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9639336145 kJ/mol
Kinetic Energy: 43.24270640313625 kJ/mol
Temperature: 216.70425573026523 K
Total Energy: -2899484.7212272114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3940 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899525.62956328 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.62956328 kJ/mol
Kinetic Energy: 40.8185159265995 kJ/mol
Temperature: 204.55579332671428 K
Total Energy: -2899484.8110473533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3942 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899522.2740865913 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2740865913 kJ/mol
Kinetic Energy: 36.26408877968788 kJ/mol
Temperature: 181.7319733754816 K
Total Energy: -2899486.0099978116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3944 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899522.6958536147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6958536147 kJ/mol
Kinetic Energy: 36.14472872763872 kJ/mol
Temperature: 181.13381860223265 K
Total Energy: -2899486.551124887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3946 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899526.727271283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.727271283 kJ/mol
Kinetic Energy: 39.60370705276728 kJ/mol
Temperature: 198.46796315243913 K
Total Energy: -2899487.1235642303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3948 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899528.8170614094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8170614094 kJ/mol
Kinetic Energy: 41.09417247772217 kJ/mol
Temperature: 205.93720426781755 K
Total Energy: -2899487.7228889316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3950 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899526.597483761 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.597483761 kJ/mol
Kinetic Energy: 38.341448187828064 kJ/mol
Temperature: 192.14234455411423 K
Total Energy: -2899488.2560355733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3952 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899522.738172363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.738172363 kJ/mol
Kinetic Energy: 34.16562521457672 kJ/mol
Temperature: 171.21584191934517 K
Total Energy: -2899488.5725471484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3954 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899521.0258655916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0258655916 kJ/mol
Kinetic Energy: 32.23713403940201 kJ/mol
Temperature: 161.55150128112112 K
Total Energy: -2899488.788731552 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3956 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899522.121655864 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.121655864 kJ/mol
Kinetic Energy: 32.706422217190266 kJ/mol
Temperature: 163.90326771180042 K
Total Energy: -2899489.415233647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3958 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899524.0657906095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0657906095 kJ/mol
Kinetic Energy: 34.60970801487565 kJ/mol
Temperature: 173.44129542875854 K
Total Energy: -2899489.4560825946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3960 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899524.05950193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.05950193 kJ/mol
Kinetic Energy: 34.82027532160282 kJ/mol
Temperature: 174.49652150688692 K
Total Energy: -2899489.2392266085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3962 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899522.8035324463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8035324463 kJ/mol
Kinetic Energy: 33.51561063528061 kJ/mol
Temperature: 167.95839257500975 K
Total Energy: -2899489.287921811 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3964 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899524.3013195717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3013195717 kJ/mol
Kinetic Energy: 34.91566310822964 kJ/mol
Temperature: 174.9745429127169 K
Total Energy: -2899489.3856564634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3966 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899530.019893852 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.019893852 kJ/mol
Kinetic Energy: 39.90823759138584 kJ/mol
Temperature: 199.99407169669263 K
Total Energy: -2899490.1116562607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3968 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899535.6495656343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6495656343 kJ/mol
Kinetic Energy: 46.49465936422348 kJ/mol
Temperature: 233.0009241101872 K
Total Energy: -2899489.15490627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3970 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899536.9336956153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9336956153 kJ/mol
Kinetic Energy: 47.92420959472656 kJ/mol
Temperature: 240.1648979799571 K
Total Energy: -2899489.0094860205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3972 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899535.3765454525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3765454525 kJ/mol
Kinetic Energy: 46.634658209979534 kJ/mol
Temperature: 233.7025070636182 K
Total Energy: -2899488.7418872425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3974 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899534.748604167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.748604167 kJ/mol
Kinetic Energy: 46.86419539153576 kJ/mol
Temperature: 234.85279778843642 K
Total Energy: -2899487.8844087753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3976 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899536.3261143803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3261143803 kJ/mol
Kinetic Energy: 47.93934626877308 kJ/mol
Temperature: 240.2407531230858 K
Total Energy: -2899488.3867681115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3978 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899537.44560658 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.44560658 kJ/mol
Kinetic Energy: 49.42416572570801 kJ/mol
Temperature: 247.68170032720352 K
Total Energy: -2899488.0214408543 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3980 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899535.346916167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.346916167 kJ/mol
Kinetic Energy: 47.4460007250309 kJ/mol
Temperature: 237.76842685659804 K
Total Energy: -2899487.900915442 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3982 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899530.49077957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.49077957 kJ/mol
Kinetic Energy: 43.361965388059616 kJ/mol
Temperature: 217.30190402096264 K
Total Energy: -2899487.128814182 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3984 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899527.427561207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.427561207 kJ/mol
Kinetic Energy: 40.776055842638016 kJ/mol
Temperature: 204.34301106449092 K
Total Energy: -2899486.6515053646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3986 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899529.1840912816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1840912816 kJ/mol
Kinetic Energy: 42.532872915267944 kJ/mol
Temperature: 213.14703301051048 K
Total Energy: -2899486.6512183663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3988 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899532.2700877325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2700877325 kJ/mol
Kinetic Energy: 45.13585942983627 kJ/mol
Temperature: 226.19150460432675 K
Total Energy: -2899487.1342283026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3990 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899531.8241609293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8241609293 kJ/mol
Kinetic Energy: 44.99121406674385 kJ/mol
Temperature: 225.4666363349461 K
Total Energy: -2899486.8329468626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3992 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899527.646248358 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.646248358 kJ/mol
Kinetic Energy: 40.91061347723007 kJ/mol
Temperature: 205.0173262145478 K
Total Energy: -2899486.7356348806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3994 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899523.884653611 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.884653611 kJ/mol
Kinetic Energy: 38.4662871658802 kJ/mol
Temperature: 192.76795613292498 K
Total Energy: -2899485.418366445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3996 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899523.775170053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.775170053 kJ/mol
Kinetic Energy: 37.28494930267334 kJ/mol
Temperature: 186.84786084504867 K
Total Energy: -2899486.49022075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3998 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899525.9447770678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9447770678 kJ/mol
Kinetic Energy: 39.557897448539734 kJ/mol
Temperature: 198.23839527810486 K
Total Energy: -2899486.386879619 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4000 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899526.5524650807 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5524650807 kJ/mol
Kinetic Energy: 40.13280391693115 kJ/mol
Temperature: 201.11945173155206 K
Total Energy: -2899486.419661164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4002 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899523.4325024704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4325024704 kJ/mol
Kinetic Energy: 35.806795835494995 kJ/mol
Temperature: 179.44031923621074 K
Total Energy: -2899487.625706635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4004 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899519.7155382806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7155382806 kJ/mol
Kinetic Energy: 31.727496668696404 kJ/mol
Temperature: 158.99753099809837 K
Total Energy: -2899487.988041612 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4006 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899520.2930610804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2930610804 kJ/mol
Kinetic Energy: 32.85971648991108 kJ/mol
Temperature: 164.67147867824602 K
Total Energy: -2899487.4333445905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4008 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899525.072788859 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.072788859 kJ/mol
Kinetic Energy: 37.67326217889786 kJ/mol
Temperature: 188.79383184992108 K
Total Energy: -2899487.39952668 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4010 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899528.3919474944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3919474944 kJ/mol
Kinetic Energy: 39.79465878009796 kJ/mol
Temperature: 199.4248887335032 K
Total Energy: -2899488.5972887143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4012 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899527.2170795454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2170795454 kJ/mol
Kinetic Energy: 37.45270383358002 kJ/mol
Temperature: 187.68853719926676 K
Total Energy: -2899489.764375712 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4014 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899524.7382744704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7382744704 kJ/mol
Kinetic Energy: 34.645719677209854 kJ/mol
Temperature: 173.6217624053393 K
Total Energy: -2899490.092554793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4016 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899525.1294435197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1294435197 kJ/mol
Kinetic Energy: 34.06551441550255 kJ/mol
Temperature: 170.71415185393434 K
Total Energy: -2899491.0639291042 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4018 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899528.8669955977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8669955977 kJ/mol
Kinetic Energy: 39.10114175081253 kJ/mol
Temperature: 195.94943346790345 K
Total Energy: -2899489.765853847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4020 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899532.5283978013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5283978013 kJ/mol
Kinetic Energy: 43.55278080701828 kJ/mol
Temperature: 218.25814651332195 K
Total Energy: -2899488.9756169943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4022 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899532.8762251833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8762251833 kJ/mol
Kinetic Energy: 44.80567425489426 kJ/mol
Temperature: 224.53683174639045 K
Total Energy: -2899488.0705509284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4024 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899530.869793903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.869793903 kJ/mol
Kinetic Energy: 42.82590067386627 kJ/mol
Temperature: 214.61549711965685 K
Total Energy: -2899488.043893229 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4026 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899531.775858006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.775858006 kJ/mol
Kinetic Energy: 43.091682523489 kJ/mol
Temperature: 215.94742249389589 K
Total Energy: -2899488.6841754825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4028 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899537.405633685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.405633685 kJ/mol
Kinetic Energy: 48.80207762867212 kJ/mol
Temperature: 244.56420030743044 K
Total Energy: -2899488.6035560565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4030 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899542.4056179347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.4056179347 kJ/mol
Kinetic Energy: 54.770750015974045 kJ/mol
Temperature: 274.47529549490093 K
Total Energy: -2899487.6348679187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4032 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899541.8215157078 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.8215157078 kJ/mol
Kinetic Energy: 55.47475001215935 kJ/mol
Temperature: 278.0032845570375 K
Total Energy: -2899486.3467656956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4034 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899537.1431359295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1431359295 kJ/mol
Kinetic Energy: 50.5457122027874 kJ/mol
Temperature: 253.30216016421232 K
Total Energy: -2899486.5974237267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4036 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899533.214198067 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.214198067 kJ/mol
Kinetic Energy: 46.959935158491135 kJ/mol
Temperature: 235.33258309022662 K
Total Energy: -2899486.2542629084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4038 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899531.855168185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.855168185 kJ/mol
Kinetic Energy: 45.695115596055984 kJ/mol
Temperature: 228.9941319453022 K
Total Energy: -2899486.160052589 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4040 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899531.021504388 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.021504388 kJ/mol
Kinetic Energy: 45.26666912436485 kJ/mol
Temperature: 226.84703752196725 K
Total Energy: -2899485.754835264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4042 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899527.380875521 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.380875521 kJ/mol
Kinetic Energy: 41.21159219741821 kJ/mol
Temperature: 206.52563536016336 K
Total Energy: -2899486.1692833235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4044 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899520.5826097867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5826097867 kJ/mol
Kinetic Energy: 33.48157036304474 kJ/mol
Temperature: 167.78780492050544 K
Total Energy: -2899487.1010394236 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4046 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899515.3230548603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.3230548603 kJ/mol
Kinetic Energy: 29.097551797516644 kJ/mol
Temperature: 145.81796169437638 K
Total Energy: -2899486.225503063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4048 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899516.6634479603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6634479603 kJ/mol
Kinetic Energy: 29.766993135213852 kJ/mol
Temperature: 149.17276528803453 K
Total Energy: -2899486.896454825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4050 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899521.9403945776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9403945776 kJ/mol
Kinetic Energy: 35.29160213470459 kJ/mol
Temperature: 176.85850424882577 K
Total Energy: -2899486.648792443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4052 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899525.148653459 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.148653459 kJ/mol
Kinetic Energy: 38.6928146481514 kJ/mol
Temperature: 193.90316420686898 K
Total Energy: -2899486.4558388107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4054 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899524.7372302264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7372302264 kJ/mol
Kinetic Energy: 38.51374930143356 kJ/mol
Temperature: 193.00580541702328 K
Total Energy: -2899486.223480925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4056 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899524.0659230934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0659230934 kJ/mol
Kinetic Energy: 37.442667454481125 kJ/mol
Temperature: 187.63824140966986 K
Total Energy: -2899486.623255639 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4058 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899525.8870703285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8870703285 kJ/mol
Kinetic Energy: 39.35932366549969 kJ/mol
Temperature: 197.24327292243947 K
Total Energy: -2899486.527746663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4060 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899529.4731011726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4731011726 kJ/mol
Kinetic Energy: 41.814635306596756 kJ/mol
Temperature: 209.54769431571302 K
Total Energy: -2899487.658465866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4062 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899531.428379776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.428379776 kJ/mol
Kinetic Energy: 44.16303005814552 kJ/mol
Temperature: 221.3163179548275 K
Total Energy: -2899487.265349718 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4064 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899529.6309709735 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6309709735 kJ/mol
Kinetic Energy: 41.774059772491455 kJ/mol
Temperature: 209.3443561888813 K
Total Energy: -2899487.856911201 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4066 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899526.380739076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.380739076 kJ/mol
Kinetic Energy: 37.7337806224823 kJ/mol
Temperature: 189.09711083881362 K
Total Energy: -2899488.6469584536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4068 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899526.7509764796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7509764796 kJ/mol
Kinetic Energy: 38.3258136510849 kJ/mol
Temperature: 192.0639944476933 K
Total Energy: -2899488.4251628285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4070 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899530.8231672063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8231672063 kJ/mol
Kinetic Energy: 42.23539483547211 kJ/mol
Temperature: 211.65626679256744 K
Total Energy: -2899488.587772371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4072 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899533.562552854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.562552854 kJ/mol
Kinetic Energy: 45.24071687459946 kJ/mol
Temperature: 226.7169817637197 K
Total Energy: -2899488.3218359794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4074 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899532.2585689547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2585689547 kJ/mol
Kinetic Energy: 42.774887919425964 kJ/mol
Temperature: 214.3598544482505 K
Total Energy: -2899489.483681035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4076 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899528.9486570144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9486570144 kJ/mol
Kinetic Energy: 39.60142636299133 kJ/mol
Temperature: 198.45653382200268 K
Total Energy: -2899489.3472306514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4078 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899527.018457678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.018457678 kJ/mol
Kinetic Energy: 38.206467509269714 kJ/mol
Temperature: 191.46590938346932 K
Total Energy: -2899488.811990169 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4080 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899527.2923585023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2923585023 kJ/mol
Kinetic Energy: 37.5201835334301 kJ/mol
Temperature: 188.02670146670616 K
Total Energy: -2899489.772174969 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4082 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899527.364850276 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.364850276 kJ/mol
Kinetic Energy: 38.15015044808388 kJ/mol
Temperature: 191.1836849843899 K
Total Energy: -2899489.214699828 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4084 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899524.4275516337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4275516337 kJ/mol
Kinetic Energy: 36.30035138875246 kJ/mol
Temperature: 181.91369793348954 K
Total Energy: -2899488.127200245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4086 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899519.5600184975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5600184975 kJ/mol
Kinetic Energy: 30.636730834841728 kJ/mol
Temperature: 153.53132367985486 K
Total Energy: -2899488.9232876627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4088 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899517.9161828146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.9161828146 kJ/mol
Kinetic Energy: 28.95164653658867 kJ/mol
Temperature: 145.08677963833756 K
Total Energy: -2899488.964536278 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4090 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899521.1724283337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1724283337 kJ/mol
Kinetic Energy: 33.66847965121269 kJ/mol
Temperature: 168.72447243164373 K
Total Energy: -2899487.5039486825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4092 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899525.1149452385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1149452385 kJ/mol
Kinetic Energy: 36.64772425591946 kJ/mol
Temperature: 183.65450430066113 K
Total Energy: -2899488.4672209825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4094 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899525.8076786404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8076786404 kJ/mol
Kinetic Energy: 37.395114585757256 kJ/mol
Temperature: 187.39993743006747 K
Total Energy: -2899488.4125640546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4096 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899524.602739881 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.602739881 kJ/mol
Kinetic Energy: 36.62316820025444 kJ/mol
Temperature: 183.53144535710317 K
Total Energy: -2899487.9795716805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4098 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899524.605556481 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.605556481 kJ/mol
Kinetic Energy: 37.15293827652931 kJ/mol
Temperature: 186.18630763646746 K
Total Energy: -2899487.4526182045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4100 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899526.6190132196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6190132196 kJ/mol
Kinetic Energy: 39.05000498890877 kJ/mol
Temperature: 195.69316935192742 K
Total Energy: -2899487.5690082307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4102 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899528.7898575584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7898575584 kJ/mol
Kinetic Energy: 42.00664469599724 kJ/mol
Temperature: 210.50992020960933 K
Total Energy: -2899486.7832128624 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4104 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899527.927533246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.927533246 kJ/mol
Kinetic Energy: 41.51652881503105 kJ/mol
Temperature: 208.05377890762418 K
Total Energy: -2899486.411004431 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4106 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899523.5348817515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5348817515 kJ/mol
Kinetic Energy: 36.7978532910347 kJ/mol
Temperature: 184.40685315956125 K
Total Energy: -2899486.7370284605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4108 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899519.61618795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.61618795 kJ/mol
Kinetic Energy: 32.442694276571274 kJ/mol
Temperature: 162.58163519059983 K
Total Energy: -2899487.1734936736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4110 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899520.059081122 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.059081122 kJ/mol
Kinetic Energy: 33.245042502880096 kJ/mol
Temperature: 166.602481471538 K
Total Energy: -2899486.814038619 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4112 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899523.410986963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.410986963 kJ/mol
Kinetic Energy: 37.25092877447605 kJ/mol
Temperature: 186.67737213479512 K
Total Energy: -2899486.1600581887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4114 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899525.500667301 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.500667301 kJ/mol
Kinetic Energy: 40.16446316242218 kJ/mol
Temperature: 201.2781072321388 K
Total Energy: -2899485.3362041386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4116 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899524.852065938 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.852065938 kJ/mol
Kinetic Energy: 40.24599426984787 kJ/mol
Temperature: 201.68668799461085 K
Total Energy: -2899484.606071668 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4118 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899524.160806582 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.160806582 kJ/mol
Kinetic Energy: 40.32379612326622 kJ/mol
Temperature: 202.07658016699892 K
Total Energy: -2899483.8370104586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4120 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899526.1867175186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1867175186 kJ/mol
Kinetic Energy: 42.14868360757828 kJ/mol
Temperature: 211.22172664309088 K
Total Energy: -2899484.038033911 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4122 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899530.22300167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.22300167 kJ/mol
Kinetic Energy: 46.43707922101021 kJ/mol
Temperature: 232.71236996735564 K
Total Energy: -2899483.785922449 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4124 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899532.1306222943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1306222943 kJ/mol
Kinetic Energy: 48.04425460100174 kJ/mol
Temperature: 240.76648529728354 K
Total Energy: -2899484.0863676933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4126 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899529.2296871804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2296871804 kJ/mol
Kinetic Energy: 45.12050724029541 kJ/mol
Temperature: 226.11456943802918 K
Total Energy: -2899484.10917994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4128 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899524.2680974547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2680974547 kJ/mol
Kinetic Energy: 39.6106821000576 kJ/mol
Temperature: 198.5029175426117 K
Total Energy: -2899484.6574153546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4130 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899522.541175858 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.541175858 kJ/mol
Kinetic Energy: 37.47418598085642 kJ/mol
Temperature: 187.79619171777955 K
Total Energy: -2899485.0669898773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4132 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899524.4073346863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4073346863 kJ/mol
Kinetic Energy: 37.99080451577902 kJ/mol
Temperature: 190.3851470450239 K
Total Energy: -2899486.4165301705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4134 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899525.8473650124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8473650124 kJ/mol
Kinetic Energy: 38.83663388341665 kJ/mol
Temperature: 194.62389246211046 K
Total Energy: -2899487.010731129 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4136 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899524.4984179437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4984179437 kJ/mol
Kinetic Energy: 38.16753571853042 kJ/mol
Temperature: 191.27080862687572 K
Total Energy: -2899486.330882225 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.2170357457932338 kJ/mol
Step: 4138 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899521.9546477823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9546477823 kJ/mol
Kinetic Energy: 34.96716947853565 kJ/mol
Temperature: 175.2326592650672 K
Total Energy: -2899486.9874783037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4140 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899521.1449784064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1449784064 kJ/mol
Kinetic Energy: 34.212946355342865 kJ/mol
Temperature: 171.45298462948068 K
Total Energy: -2899486.932032051 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4142 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899522.6888870113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6888870113 kJ/mol
Kinetic Energy: 35.23166725039482 kJ/mol
Temperature: 176.55814967861122 K
Total Energy: -2899487.457219761 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4144 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899524.352285931 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.352285931 kJ/mol
Kinetic Energy: 37.46960997581482 kJ/mol
Temperature: 187.7732597634862 K
Total Energy: -2899486.882675955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4146 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899522.6837130026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6837130026 kJ/mol
Kinetic Energy: 36.48777664452791 kJ/mol
Temperature: 182.85295113793114 K
Total Energy: -2899486.195936358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4148 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899517.53728333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.53728333 kJ/mol
Kinetic Energy: 30.76173860579729 kJ/mol
Temperature: 154.157781138666 K
Total Energy: -2899486.7755447244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4150 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899514.2852337905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.2852337905 kJ/mol
Kinetic Energy: 26.814272176474333 kJ/mol
Temperature: 134.37565264255045 K
Total Energy: -2899487.470961614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4152 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899516.4917807216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.4917807216 kJ/mol
Kinetic Energy: 28.641861114650965 kJ/mol
Temperature: 143.53433704440624 K
Total Energy: -2899487.849919607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4154 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899520.675373955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.675373955 kJ/mol
Kinetic Energy: 32.904182866215706 kJ/mol
Temperature: 164.8943151698449 K
Total Energy: -2899487.771191089 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4156 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899522.118383809 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.118383809 kJ/mol
Kinetic Energy: 34.706564128398895 kJ/mol
Temperature: 173.92667513183048 K
Total Energy: -2899487.4118196806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4158 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899520.138073559 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.138073559 kJ/mol
Kinetic Energy: 33.58274447917938 kJ/mol
Temperature: 168.29482363787542 K
Total Energy: -2899486.5553290797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4160 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899517.704087473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.704087473 kJ/mol
Kinetic Energy: 31.274353355169296 kJ/mol
Temperature: 156.7266721026913 K
Total Energy: -2899486.429734118 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4162 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899517.3564255917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.3564255917 kJ/mol
Kinetic Energy: 30.30684518814087 kJ/mol
Temperature: 151.87815186220882 K
Total Energy: -2899487.0495804036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4164 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899519.1847336027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1847336027 kJ/mol
Kinetic Energy: 32.57270585745573 kJ/mol
Temperature: 163.2331684829249 K
Total Energy: -2899486.612027745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4166 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899519.5876570414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5876570414 kJ/mol
Kinetic Energy: 33.34873782098293 kJ/mol
Temperature: 167.12213480966855 K
Total Energy: -2899486.2389192204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4168 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899516.37033119 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.37033119 kJ/mol
Kinetic Energy: 29.831425316631794 kJ/mol
Temperature: 149.4956573796877 K
Total Energy: -2899486.5389058734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4170 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899513.6498030885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.6498030885 kJ/mol
Kinetic Energy: 27.511773645877838 kJ/mol
Temperature: 137.87107532467218 K
Total Energy: -2899486.1380294426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4172 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899517.167870984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.167870984 kJ/mol
Kinetic Energy: 31.572602599859238 kJ/mol
Temperature: 158.22130289638187 K
Total Energy: -2899485.595268384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4174 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899524.6203129934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6203129934 kJ/mol
Kinetic Energy: 37.652533143758774 kJ/mol
Temperature: 188.68995143850685 K
Total Energy: -2899486.9677798497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4176 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899529.6078397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6078397 kJ/mol
Kinetic Energy: 43.213721334934235 kJ/mol
Temperature: 216.55900146302645 K
Total Energy: -2899486.394118365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4178 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899530.014549713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.014549713 kJ/mol
Kinetic Energy: 42.563516438007355 kJ/mol
Temperature: 213.30059837078858 K
Total Energy: -2899487.451033275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4180 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899528.9018252846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9018252846 kJ/mol
Kinetic Energy: 42.01207135617733 kJ/mol
Temperature: 210.5371150929375 K
Total Energy: -2899486.8897539284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4182 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899529.8964864253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8964864253 kJ/mol
Kinetic Energy: 44.00108343362808 kJ/mol
Temperature: 220.50474704141362 K
Total Energy: -2899485.8954029917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4184 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899532.770439275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.770439275 kJ/mol
Kinetic Energy: 46.75118467211723 kJ/mol
Temperature: 234.2864617313723 K
Total Energy: -2899486.019254603 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4186 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899534.0932841543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0932841543 kJ/mol
Kinetic Energy: 49.10473120212555 kJ/mol
Temperature: 246.0809027258196 K
Total Energy: -2899484.988552952 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4188 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899530.365448753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.365448753 kJ/mol
Kinetic Energy: 45.64944553375244 kJ/mol
Temperature: 228.7652633641274 K
Total Energy: -2899484.716003219 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4190 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899523.8816920286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8816920286 kJ/mol
Kinetic Energy: 38.95625555515289 kJ/mol
Temperature: 195.2233583026882 K
Total Energy: -2899484.9254364735 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4192 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899520.958157627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.958157627 kJ/mol
Kinetic Energy: 36.57162404060364 kJ/mol
Temperature: 183.27313962919064 K
Total Energy: -2899484.3865335863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4194 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899523.5918828947 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5918828947 kJ/mol
Kinetic Energy: 40.22337532043457 kJ/mol
Temperature: 201.57333656483877 K
Total Energy: -2899483.3685075743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4196 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899526.672554073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.672554073 kJ/mol
Kinetic Energy: 42.07355669140816 kJ/mol
Temperature: 210.84523951247098 K
Total Energy: -2899484.5989973815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4198 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899525.867507421 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.867507421 kJ/mol
Kinetic Energy: 41.29077133536339 kJ/mol
Temperature: 206.922429584785 K
Total Energy: -2899484.5767360856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4200 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899522.0078719524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0078719524 kJ/mol
Kinetic Energy: 37.858345955610275 kJ/mol
Temperature: 189.72135108764624 K
Total Energy: -2899484.1495259968 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4202 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899519.1020586244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1020586244 kJ/mol
Kinetic Energy: 35.01125304400921 kJ/mol
Temperature: 175.4535773583249 K
Total Energy: -2899484.0908055804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4204 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899519.429803634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.429803634 kJ/mol
Kinetic Energy: 35.71580012887716 kJ/mol
Temperature: 178.98430807230642 K
Total Energy: -2899483.714003505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4206 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899520.867342366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.867342366 kJ/mol
Kinetic Energy: 37.08476069569588 kJ/mol
Temperature: 185.8446460444694 K
Total Energy: -2899483.78258167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4208 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899519.433556953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.433556953 kJ/mol
Kinetic Energy: 36.270203337073326 kJ/mol
Temperature: 181.76261555118123 K
Total Energy: -2899483.163353616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4210 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899515.296442896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.296442896 kJ/mol
Kinetic Energy: 31.42540603876114 kJ/mol
Temperature: 157.48364968565443 K
Total Energy: -2899483.8710368574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4212 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899514.0712620225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.0712620225 kJ/mol
Kinetic Energy: 30.599996279925108 kJ/mol
Temperature: 153.34723403688534 K
Total Energy: -2899483.4712657426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4214 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899519.0915190056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0915190056 kJ/mol
Kinetic Energy: 35.30993318557739 kJ/mol
Temperature: 176.95036752627908 K
Total Energy: -2899483.78158582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4216 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899526.4283409608 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4283409608 kJ/mol
Kinetic Energy: 43.44852101802826 kJ/mol
Temperature: 217.7356644150683 K
Total Energy: -2899482.9798199427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4218 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899530.1540761692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1540761692 kJ/mol
Kinetic Energy: 46.995123744010925 kJ/mol
Temperature: 235.50892534235527 K
Total Energy: -2899483.1589524252 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4220 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899529.658272822 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.658272822 kJ/mol
Kinetic Energy: 47.03765416145325 kJ/mol
Temperature: 235.72206007013602 K
Total Energy: -2899482.6206186605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4222 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899528.54125426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.54125426 kJ/mol
Kinetic Energy: 46.136417865753174 kJ/mol
Temperature: 231.2056512478931 K
Total Energy: -2899482.4048363944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4224 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899529.6450456623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6450456623 kJ/mol
Kinetic Energy: 47.84765100479126 kJ/mol
Temperature: 239.7812362336959 K
Total Energy: -2899481.7973946575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4226 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899531.468686874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.468686874 kJ/mol
Kinetic Energy: 48.777952551841736 kJ/mol
Temperature: 244.44330114884806 K
Total Energy: -2899482.690734322 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4228 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899529.7979608993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7979608993 kJ/mol
Kinetic Energy: 47.08315587043762 kJ/mol
Temperature: 235.95008497422018 K
Total Energy: -2899482.714805029 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4230 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899523.3525527795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3525527795 kJ/mol
Kinetic Energy: 40.64133721590042 kJ/mol
Temperature: 203.6678891267471 K
Total Energy: -2899482.7112155636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4232 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899517.092183365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.092183365 kJ/mol
Kinetic Energy: 35.30829729139805 kJ/mol
Temperature: 176.94216949104782 K
Total Energy: -2899481.7838860736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4234 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899517.2630559243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.2630559243 kJ/mol
Kinetic Energy: 34.765047661960125 kJ/mol
Temperature: 174.21975647819002 K
Total Energy: -2899482.4980082624 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4236 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899522.5749969045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5749969045 kJ/mol
Kinetic Energy: 40.981572568416595 kJ/mol
Temperature: 205.37292692324343 K
Total Energy: -2899481.593424336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4238 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899526.1327628815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1327628815 kJ/mol
Kinetic Energy: 43.847372233867645 kJ/mol
Temperature: 219.73444670842903 K
Total Energy: -2899482.2853906476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4240 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899525.6333796834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6333796834 kJ/mol
Kinetic Energy: 43.29759871959686 kJ/mol
Temperature: 216.97934023753473 K
Total Energy: -2899482.335780964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4242 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899524.6847749734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6847749734 kJ/mol
Kinetic Energy: 42.66597133874893 kJ/mol
Temperature: 213.81403554569934 K
Total Energy: -2899482.0188036347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4244 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899526.652765912 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.652765912 kJ/mol
Kinetic Energy: 44.37873849272728 kJ/mol
Temperature: 222.39730801439947 K
Total Energy: -2899482.2740274193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4246 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899530.9397925586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9397925586 kJ/mol
Kinetic Energy: 48.02313858270645 kJ/mol
Temperature: 240.6606655785544 K
Total Energy: -2899482.916653976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4248 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899533.306246562 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.306246562 kJ/mol
Kinetic Energy: 50.6524698138237 kJ/mol
Temperature: 253.8371597182986 K
Total Energy: -2899482.653776748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4250 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899529.8566331747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8566331747 kJ/mol
Kinetic Energy: 47.2787763774395 kJ/mol
Temperature: 236.93040743554383 K
Total Energy: -2899482.5778567973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4252 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899523.0816365983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0816365983 kJ/mol
Kinetic Energy: 40.85989713668823 kJ/mol
Temperature: 204.76316897637633 K
Total Energy: -2899482.2217394616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4254 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899520.662343184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.662343184 kJ/mol
Kinetic Energy: 37.22588636353612 kJ/mol
Temperature: 186.55187589564122 K
Total Energy: -2899483.4364568205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4256 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899524.1635411736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1635411736 kJ/mol
Kinetic Energy: 40.66837587952614 kJ/mol
Temperature: 203.80338928305846 K
Total Energy: -2899483.495165294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4258 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899526.9192802664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9192802664 kJ/mol
Kinetic Energy: 43.45147994160652 kJ/mol
Temperature: 217.7504926111995 K
Total Energy: -2899483.467800325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4260 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899525.4010696253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4010696253 kJ/mol
Kinetic Energy: 41.51905260980129 kJ/mol
Temperature: 208.0664265218184 K
Total Energy: -2899483.8820170155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4262 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899522.6129650027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6129650027 kJ/mol
Kinetic Energy: 38.38442850112915 kJ/mol
Temperature: 192.35773386666406 K
Total Energy: -2899484.2285365015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4264 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899522.8226760617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8226760617 kJ/mol
Kinetic Energy: 37.79072159528732 kJ/mol
Temperature: 189.38246187621712 K
Total Energy: -2899485.0319544664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4266 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899526.155355648 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.155355648 kJ/mol
Kinetic Energy: 41.18342858552933 kJ/mol
Temperature: 206.38449769648065 K
Total Energy: -2899484.9719270626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4268 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899529.0306087662 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0306087662 kJ/mol
Kinetic Energy: 44.78573966026306 kJ/mol
Temperature: 224.4369325529273 K
Total Energy: -2899484.244869106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4270 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899527.6116684177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6116684177 kJ/mol
Kinetic Energy: 43.031489342451096 kJ/mol
Temperature: 215.64577350885665 K
Total Energy: -2899484.5801790752 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4272 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899522.710321783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.710321783 kJ/mol
Kinetic Energy: 37.42931291460991 kJ/mol
Temperature: 187.57131716130223 K
Total Energy: -2899485.2810088685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4274 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899519.6831192127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.6831192127 kJ/mol
Kinetic Energy: 34.913075655698776 kJ/mol
Temperature: 174.96157628732325 K
Total Energy: -2899484.770043557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4276 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899522.2326764013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2326764013 kJ/mol
Kinetic Energy: 37.6524521112442 kJ/mol
Temperature: 188.68954535636675 K
Total Energy: -2899484.58022429 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4278 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899526.3579807626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3579807626 kJ/mol
Kinetic Energy: 42.63914707303047 kJ/mol
Temperature: 213.6796098119389 K
Total Energy: -2899483.7188336896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4280 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899526.988276495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.988276495 kJ/mol
Kinetic Energy: 42.83500146865845 kJ/mol
Temperature: 214.6611043705908 K
Total Energy: -2899484.1532750265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4282 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899525.0072465832 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0072465832 kJ/mol
Kinetic Energy: 41.466009080410004 kJ/mol
Temperature: 207.80060693016557 K
Total Energy: -2899483.541237503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4284 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899524.227147233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.227147233 kJ/mol
Kinetic Energy: 40.45852041244507 kJ/mol
Temperature: 202.75173048120715 K
Total Energy: -2899483.7686268208 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 1.086239258421406 kJ/mol
Step: 4286 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899525.961315235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.961315235 kJ/mol
Kinetic Energy: 41.50125476717949 kJ/mol
Temperature: 207.9772353365349 K
Total Energy: -2899484.460060468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4288 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899528.0633118115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0633118115 kJ/mol
Kinetic Energy: 43.481945127248764 kJ/mol
Temperature: 217.90316426219977 K
Total Energy: -2899484.5813666843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4290 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899526.7018212685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7018212685 kJ/mol
Kinetic Energy: 41.9043191075325 kJ/mol
Temperature: 209.99713106353488 K
Total Energy: -2899484.797502161 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4292 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899521.212443603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.212443603 kJ/mol
Kinetic Energy: 37.0420303940773 kJ/mol
Temperature: 185.63050962749642 K
Total Energy: -2899484.170413209 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4294 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899516.0299726767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.0299726767 kJ/mol
Kinetic Energy: 31.89503090083599 kJ/mol
Temperature: 159.83710335850267 K
Total Energy: -2899484.134941776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4296 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899516.5625803345 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.5625803345 kJ/mol
Kinetic Energy: 32.31113654375076 kJ/mol
Temperature: 161.9223535926663 K
Total Energy: -2899484.2514437907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4298 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899521.3856823384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3856823384 kJ/mol
Kinetic Energy: 37.23428672552109 kJ/mol
Temperature: 186.59397303393888 K
Total Energy: -2899484.151395613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4300 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899524.8293096847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8293096847 kJ/mol
Kinetic Energy: 40.354101836681366 kJ/mol
Temperature: 202.22845264715266 K
Total Energy: -2899484.475207848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4302 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899525.2993561267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2993561267 kJ/mol
Kinetic Energy: 40.71598918735981 kJ/mol
Temperature: 204.04199614408054 K
Total Energy: -2899484.5833669393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4304 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899525.6779834027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6779834027 kJ/mol
Kinetic Energy: 41.326638609170914 kJ/mol
Temperature: 207.10217298019307 K
Total Energy: -2899484.3513447936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4306 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899528.2038477384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2038477384 kJ/mol
Kinetic Energy: 44.60233610868454 kJ/mol
Temperature: 223.51783350827944 K
Total Energy: -2899483.6015116298 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4308 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899531.8730144277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8730144277 kJ/mol
Kinetic Energy: 48.147438406944275 kJ/mol
Temperature: 241.28357526990771 K
Total Energy: -2899483.725576021 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4310 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899533.0004318818 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0004318818 kJ/mol
Kinetic Energy: 48.323424994945526 kJ/mol
Temperature: 242.16550532802623 K
Total Energy: -2899484.677006887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4312 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899529.1495275022 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1495275022 kJ/mol
Kinetic Energy: 44.006994761526585 kJ/mol
Temperature: 220.53437076340458 K
Total Energy: -2899485.1425327407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4314 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899522.2898341627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2898341627 kJ/mol
Kinetic Energy: 37.00821526348591 kJ/mol
Temperature: 185.4610502361504 K
Total Energy: -2899485.281618899 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4316 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899518.7992469827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.7992469827 kJ/mol
Kinetic Energy: 33.66376727819443 kJ/mol
Temperature: 168.70085708994597 K
Total Energy: -2899485.1354797045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4318 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899520.7219884717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7219884717 kJ/mol
Kinetic Energy: 35.577747225761414 kJ/mol
Temperature: 178.29247691488075 K
Total Energy: -2899485.144241246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4320 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899522.8061043676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8061043676 kJ/mol
Kinetic Energy: 37.703236639499664 kJ/mol
Temperature: 188.94404430690918 K
Total Energy: -2899485.102867728 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4322 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899522.3684027554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3684027554 kJ/mol
Kinetic Energy: 36.04178965091705 kJ/mol
Temperature: 180.61795505293102 K
Total Energy: -2899486.3266131044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 2.28439107263738 kJ/mol
Step: 4324 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899521.6389158363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6389158363 kJ/mol
Kinetic Energy: 34.4152937233448 kJ/mol
Temperature: 172.46701773307612 K
Total Energy: -2899487.223622113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4326 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899523.830463508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.830463508 kJ/mol
Kinetic Energy: 37.17070060968399 kJ/mol
Temperature: 186.2753208714494 K
Total Energy: -2899486.6597628985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4328 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899529.092693386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.092693386 kJ/mol
Kinetic Energy: 41.70137843489647 kJ/mol
Temperature: 208.98012470387278 K
Total Energy: -2899487.3913149512 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4330 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899534.3502680813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3502680813 kJ/mol
Kinetic Energy: 46.79171898961067 kJ/mol
Temperature: 234.48959330741334 K
Total Energy: -2899487.5585490917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4332 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899535.575734267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.575734267 kJ/mol
Kinetic Energy: 48.60426336526871 kJ/mol
Temperature: 243.57288416907332 K
Total Energy: -2899486.9714709017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4334 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899532.506640219 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.506640219 kJ/mol
Kinetic Energy: 45.7737001478672 kJ/mol
Temperature: 229.38794649181523 K
Total Energy: -2899486.7329400713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4336 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899530.3336410085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3336410085 kJ/mol
Kinetic Energy: 42.42505380511284 kJ/mol
Temperature: 212.6067139148036 K
Total Energy: -2899487.9085872034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4338 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899532.0259746728 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0259746728 kJ/mol
Kinetic Energy: 44.07843266427517 kJ/mol
Temperature: 220.8923709635248 K
Total Energy: -2899487.9475420085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4340 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899534.0443649595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0443649595 kJ/mol
Kinetic Energy: 45.82884602993727 kJ/mol
Temperature: 229.66430170462667 K
Total Energy: -2899488.2155189295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4342 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899532.3128079646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3128079646 kJ/mol
Kinetic Energy: 44.452451311051846 kJ/mol
Temperature: 222.76670860842998 K
Total Energy: -2899487.8603566536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4344 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899528.031725137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.031725137 kJ/mol
Kinetic Energy: 40.16937534511089 kJ/mol
Temperature: 201.3027238896543 K
Total Energy: -2899487.862349792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4346 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899524.9372403407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9372403407 kJ/mol
Kinetic Energy: 37.141817569732666 kJ/mol
Temperature: 186.1305779032936 K
Total Energy: -2899487.795422771 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4348 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899524.5469652377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5469652377 kJ/mol
Kinetic Energy: 37.11403638124466 kJ/mol
Temperature: 185.99135669640452 K
Total Energy: -2899487.4329288565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4350 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899524.892556139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.892556139 kJ/mol
Kinetic Energy: 37.526972353458405 kJ/mol
Temperature: 188.06072260723806 K
Total Energy: -2899487.3655837853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4352 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899522.4770932626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4770932626 kJ/mol
Kinetic Energy: 36.30559165775776 kJ/mol
Temperature: 181.93995874575307 K
Total Energy: -2899486.171501605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4354 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899516.3512093103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3512093103 kJ/mol
Kinetic Energy: 30.67618927359581 kJ/mol
Temperature: 153.7290636529908 K
Total Energy: -2899485.6750200368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4356 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899510.091711417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.091711417 kJ/mol
Kinetic Energy: 24.76245281100273 kJ/mol
Temperature: 124.0932715089029 K
Total Energy: -2899485.329258606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4358 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899508.9800826344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.9800826344 kJ/mol
Kinetic Energy: 23.695323392748833 kJ/mol
Temperature: 118.74551449770414 K
Total Energy: -2899485.2847592416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 1.2666140784628912 kJ/mol
Step: 4360 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899512.508966744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.508966744 kJ/mol
Kinetic Energy: 27.97021836042404 kJ/mol
Temperature: 140.1685013861456 K
Total Energy: -2899484.5387483835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4362 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899515.4025220703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.4025220703 kJ/mol
Kinetic Energy: 31.208228915929794 kJ/mol
Temperature: 156.39529951797405 K
Total Energy: -2899484.1942931544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4364 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899516.1230293047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.1230293047 kJ/mol
Kinetic Energy: 31.671861819922924 kJ/mol
Temperature: 158.7187254029137 K
Total Energy: -2899484.4511674847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4366 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899517.15618507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.15618507 kJ/mol
Kinetic Energy: 32.52094978094101 kJ/mol
Temperature: 162.97380076583335 K
Total Energy: -2899484.635235289 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4368 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899520.400032218 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.400032218 kJ/mol
Kinetic Energy: 35.57255685329437 kJ/mol
Temperature: 178.26646615154075 K
Total Energy: -2899484.827475365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4370 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899524.7822367144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7822367144 kJ/mol
Kinetic Energy: 40.330963641405106 kJ/mol
Temperature: 202.11249909559788 K
Total Energy: -2899484.451273073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4372 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899526.589077323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.589077323 kJ/mol
Kinetic Energy: 41.8857704102993 kJ/mol
Temperature: 209.90417708440108 K
Total Energy: -2899484.703306913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4374 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899523.466223191 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.466223191 kJ/mol
Kinetic Energy: 38.907415652647614 kJ/mol
Temperature: 194.97860454875624 K
Total Energy: -2899484.5588075384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4376 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899517.603071075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.603071075 kJ/mol
Kinetic Energy: 33.266505897045135 kJ/mol
Temperature: 166.7100420116813 K
Total Energy: -2899484.336565178 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4378 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899513.801088729 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.801088729 kJ/mol
Kinetic Energy: 30.45911693572998 kJ/mol
Temperature: 152.64123859925107 K
Total Energy: -2899483.341971793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4380 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899514.12066331 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.12066331 kJ/mol
Kinetic Energy: 30.592971295118332 kJ/mol
Temperature: 153.31202939243326 K
Total Energy: -2899483.527692015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4382 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899515.246997057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.246997057 kJ/mol
Kinetic Energy: 31.137464001774788 kJ/mol
Temperature: 156.04067189798158 K
Total Energy: -2899484.109533055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4384 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899514.9745200127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.9745200127 kJ/mol
Kinetic Energy: 30.157895743846893 kJ/mol
Temperature: 151.13171434356124 K
Total Energy: -2899484.816624269 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4386 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899515.261346111 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.261346111 kJ/mol
Kinetic Energy: 30.808562889695168 kJ/mol
Temperature: 154.39243392606545 K
Total Energy: -2899484.4527832214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4388 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899518.3056892874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.3056892874 kJ/mol
Kinetic Energy: 33.47497180849314 kJ/mol
Temperature: 167.7547372665138 K
Total Energy: -2899484.830717479 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4390 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899523.138751062 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.138751062 kJ/mol
Kinetic Energy: 38.16502130031586 kJ/mol
Temperature: 191.25820800186625 K
Total Energy: -2899484.973729762 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4392 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899527.3194668475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3194668475 kJ/mol
Kinetic Energy: 41.87443298101425 kJ/mol
Temperature: 209.84736127939095 K
Total Energy: -2899485.4450338664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4394 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899529.0301663913 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0301663913 kJ/mol
Kinetic Energy: 43.41613721847534 kJ/mol
Temperature: 217.57337792184074 K
Total Energy: -2899485.614029173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4396 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899528.6837312537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6837312537 kJ/mol
Kinetic Energy: 43.04151049256325 kJ/mol
Temperature: 215.69599298069934 K
Total Energy: -2899485.642220761 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4398 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899528.4254045277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4254045277 kJ/mol
Kinetic Energy: 42.28573825955391 kJ/mol
Temperature: 211.9085552165355 K
Total Energy: -2899486.139666268 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4400 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899530.051391011 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.051391011 kJ/mol
Kinetic Energy: 45.29850298166275 kJ/mol
Temperature: 227.00656806310525 K
Total Energy: -2899484.7528880294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4402 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899531.681730243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.681730243 kJ/mol
Kinetic Energy: 46.89701199531555 kJ/mol
Temperature: 235.01725321431556 K
Total Energy: -2899484.7847182476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4404 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899549.766747911 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899549.766747911 kJ/mol
Kinetic Energy: 52.83904826641083 kJ/mol
Temperature: 264.7948655507292 K
Total Energy: -2899496.9276996446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4406 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899543.080975434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.080975434 kJ/mol
Kinetic Energy: 46.38581469655037 kJ/mol
Temperature: 232.45546558873355 K
Total Energy: -2899496.6951607373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4408 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899536.8618400595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8618400595 kJ/mol
Kinetic Energy: 40.38210451602936 kJ/mol
Temperature: 202.36878382184804 K
Total Energy: -2899496.4797355435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4410 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899534.688694609 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.688694609 kJ/mol
Kinetic Energy: 38.21338201314211 kJ/mol
Temperature: 191.50056036949786 K
Total Energy: -2899496.4753125957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4412 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899533.8902667584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8902667584 kJ/mol
Kinetic Energy: 37.47243647277355 kJ/mol
Temperature: 187.7874243237257 K
Total Energy: -2899496.4178302856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4414 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899530.670493719 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.670493719 kJ/mol
Kinetic Energy: 34.99133311957121 kJ/mol
Temperature: 175.35375168230695 K
Total Energy: -2899495.6791605996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4416 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899524.2470509782 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2470509782 kJ/mol
Kinetic Energy: 28.747191600501537 kJ/mol
Temperature: 144.06218477736635 K
Total Energy: -2899495.4998593777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4418 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899518.6441560374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6441560374 kJ/mol
Kinetic Energy: 24.22656951099634 kJ/mol
Temperature: 121.40777373724306 K
Total Energy: -2899494.4175865264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4420 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899519.10880801 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.10880801 kJ/mol
Kinetic Energy: 25.356791257858276 kJ/mol
Temperature: 127.07170837122592 K
Total Energy: -2899493.752016752 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4422 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899523.6301086224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6301086224 kJ/mol
Kinetic Energy: 29.90585944056511 kJ/mol
Temperature: 149.86867268722946 K
Total Energy: -2899493.724249182 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4424 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899525.004850523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.004850523 kJ/mol
Kinetic Energy: 31.029998280107975 kJ/mol
Temperature: 155.5021237550135 K
Total Energy: -2899493.974852243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4426 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899521.117234114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.117234114 kJ/mol
Kinetic Energy: 26.797725746408105 kJ/mol
Temperature: 134.29273272123316 K
Total Energy: -2899494.3195083677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4428 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899517.7413096763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.7413096763 kJ/mol
Kinetic Energy: 23.22891827300191 kJ/mol
Temperature: 116.40819607453966 K
Total Energy: -2899494.5123914033 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4430 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899518.928915773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.928915773 kJ/mol
Kinetic Energy: 24.693019807338715 kJ/mol
Temperature: 123.74531855605451 K
Total Energy: -2899494.2358959657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4432 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899522.7166562215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7166562215 kJ/mol
Kinetic Energy: 28.415210098028183 kJ/mol
Temperature: 142.39850989682083 K
Total Energy: -2899494.3014461235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4434 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899524.7793558612 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7793558612 kJ/mol
Kinetic Energy: 30.395950719714165 kJ/mol
Temperature: 152.32469070094442 K
Total Energy: -2899494.3834051415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4436 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899523.2038983414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2038983414 kJ/mol
Kinetic Energy: 28.485269095748663 kJ/mol
Temperature: 142.74959992381145 K
Total Energy: -2899494.7186292456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 2.5074395555577764 kJ/mol
Step: 4438 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899520.517307889 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.517307889 kJ/mol
Kinetic Energy: 26.111578991170973 kJ/mol
Temperature: 130.85421246467922 K
Total Energy: -2899494.405728898 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4440 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899521.7765642456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7765642456 kJ/mol
Kinetic Energy: 26.849489338696003 kJ/mol
Temperature: 134.55213810248054 K
Total Energy: -2899494.927074907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4442 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899527.5362872137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5362872137 kJ/mol
Kinetic Energy: 32.12840887159109 kJ/mol
Temperature: 161.00664161507802 K
Total Energy: -2899495.407878342 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4444 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899532.152229944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.152229944 kJ/mol
Kinetic Energy: 36.27612781524658 kJ/mol
Temperature: 181.79230517377692 K
Total Energy: -2899495.8761021285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4446 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899531.445169411 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.445169411 kJ/mol
Kinetic Energy: 36.71502557396889 kJ/mol
Temperature: 183.991774634798 K
Total Energy: -2899494.730143837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4448 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899528.159891067 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.159891067 kJ/mol
Kinetic Energy: 33.906443536281586 kJ/mol
Temperature: 169.91699230132508 K
Total Energy: -2899494.253447531 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4450 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899527.8374783206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8374783206 kJ/mol
Kinetic Energy: 32.49865263700485 kJ/mol
Temperature: 162.86206201533633 K
Total Energy: -2899495.3388256836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4452 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899530.9278274225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9278274225 kJ/mol
Kinetic Energy: 36.38811844587326 kJ/mol
Temperature: 182.35352921078487 K
Total Energy: -2899494.5397089766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4454 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899533.109780465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.109780465 kJ/mol
Kinetic Energy: 37.538265109062195 kJ/mol
Temperature: 188.1173145368793 K
Total Energy: -2899495.5715153557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4456 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899531.2065514126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2065514126 kJ/mol
Kinetic Energy: 34.37878696620464 kJ/mol
Temperature: 172.28406966406695 K
Total Energy: -2899496.8277644464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4458 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899527.0366905574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0366905574 kJ/mol
Kinetic Energy: 30.26665197312832 kJ/mol
Temperature: 151.6767296694464 K
Total Energy: -2899496.7700385842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4460 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899525.541251958 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.541251958 kJ/mol
Kinetic Energy: 28.288160108029842 kJ/mol
Temperature: 141.76181816743517 K
Total Energy: -2899497.25309185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 1.7378626768242131 kJ/mol
Step: 4462 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899528.645745903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.645745903 kJ/mol
Kinetic Energy: 31.214628279209137 kJ/mol
Temperature: 156.42736895515657 K
Total Energy: -2899497.4311176236 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4464 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899532.3763665804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3763665804 kJ/mol
Kinetic Energy: 35.65604132413864 kJ/mol
Temperature: 178.6848358981214 K
Total Energy: -2899496.720325256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4466 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899531.558945695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.558945695 kJ/mol
Kinetic Energy: 34.01447983086109 kJ/mol
Temperature: 170.45839978379036 K
Total Energy: -2899497.544465864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4468 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899527.5988464374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5988464374 kJ/mol
Kinetic Energy: 31.016499526798725 kJ/mol
Temperature: 155.43447680290333 K
Total Energy: -2899496.5823469106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4470 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899525.544431669 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.544431669 kJ/mol
Kinetic Energy: 28.677046358585358 kJ/mol
Temperature: 143.71066255068715 K
Total Energy: -2899496.8673853106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4472 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899527.1196362684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1196362684 kJ/mol
Kinetic Energy: 30.298592027276754 kJ/mol
Temperature: 151.8367923999724 K
Total Energy: -2899496.821044241 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4474 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899528.968018352 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.968018352 kJ/mol
Kinetic Energy: 32.273609802126884 kJ/mol
Temperature: 161.73429402632533 K
Total Energy: -2899496.69440855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4476 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899527.4430980855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4430980855 kJ/mol
Kinetic Energy: 30.09022754430771 kJ/mol
Temperature: 150.79260543855796 K
Total Energy: -2899497.352870541 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4478 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899522.857931976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.857931976 kJ/mol
Kinetic Energy: 26.091882303357124 kJ/mol
Temperature: 130.7555055050995 K
Total Energy: -2899496.766049673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4480 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899519.6092119697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.6092119697 kJ/mol
Kinetic Energy: 22.9952490106225 kJ/mol
Temperature: 115.2371980542285 K
Total Energy: -2899496.613962959 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4482 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899521.2779481485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2779481485 kJ/mol
Kinetic Energy: 24.455016136169434 kJ/mol
Temperature: 122.5525993043735 K
Total Energy: -2899496.8229320124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4484 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899525.4624882517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4624882517 kJ/mol
Kinetic Energy: 28.56292489171028 kJ/mol
Temperature: 143.13876015143734 K
Total Energy: -2899496.89956336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4486 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899526.460864555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.460864555 kJ/mol
Kinetic Energy: 29.831261835992336 kJ/mol
Temperature: 149.4948381212914 K
Total Energy: -2899496.629602719 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4488 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899523.4913691864 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4913691864 kJ/mol
Kinetic Energy: 26.331598415970802 kJ/mol
Temperature: 131.9568063970051 K
Total Energy: -2899497.1597707705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4490 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899521.461349686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.461349686 kJ/mol
Kinetic Energy: 23.851985827088356 kJ/mol
Temperature: 119.53060449456834 K
Total Energy: -2899497.609363859 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4492 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899523.1572849704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1572849704 kJ/mol
Kinetic Energy: 25.36578792333603 kJ/mol
Temperature: 127.11679379391512 K
Total Energy: -2899497.791497047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4494 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899526.0059387702 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0059387702 kJ/mol
Kinetic Energy: 29.254066288471222 kJ/mol
Temperature: 146.60231029543556 K
Total Energy: -2899496.751872482 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4496 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899526.1682278374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1682278374 kJ/mol
Kinetic Energy: 29.129367917776108 kJ/mol
Temperature: 145.97740334904003 K
Total Energy: -2899497.0388599196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4498 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899523.3820293364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3820293364 kJ/mol
Kinetic Energy: 26.07471263408661 kJ/mol
Temperature: 130.6694623151633 K
Total Energy: -2899497.3073167023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4500 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899521.0042910567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0042910567 kJ/mol
Kinetic Energy: 23.365007430315018 kJ/mol
Temperature: 117.09018621811582 K
Total Energy: -2899497.6392836263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4502 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899522.485226733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.485226733 kJ/mol
Kinetic Energy: 24.918640419840813 kJ/mol
Temperature: 124.8759819898799 K
Total Energy: -2899497.5665863133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4504 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899526.658765506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.658765506 kJ/mol
Kinetic Energy: 29.206045493483543 kJ/mol
Temperature: 146.36166137442754 K
Total Energy: -2899497.4527200125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4506 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899528.4666002234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4666002234 kJ/mol
Kinetic Energy: 31.689379535615444 kJ/mol
Temperature: 158.80651277463488 K
Total Energy: -2899496.777220688 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4508 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899525.9796231748 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9796231748 kJ/mol
Kinetic Energy: 29.908198207616806 kJ/mol
Temperature: 149.88039306311293 K
Total Energy: -2899496.071424967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4510 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899522.798969892 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.798969892 kJ/mol
Kinetic Energy: 26.547322154045105 kJ/mol
Temperature: 133.0378731477058 K
Total Energy: -2899496.251647738 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4512 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899522.5108843674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5108843674 kJ/mol
Kinetic Energy: 26.146169245243073 kJ/mol
Temperature: 131.0275562696283 K
Total Energy: -2899496.364715122 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4514 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899524.2404737547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2404737547 kJ/mol
Kinetic Energy: 28.21824361383915 kJ/mol
Temperature: 141.4114422752416 K
Total Energy: -2899496.022230141 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4516 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899524.4986831406 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4986831406 kJ/mol
Kinetic Energy: 28.621831819415092 kJ/mol
Temperature: 143.4339632732452 K
Total Energy: -2899495.876851321 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4518 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899522.0752151315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0752151315 kJ/mol
Kinetic Energy: 26.34391801059246 kJ/mol
Temperature: 132.01854417443505 K
Total Energy: -2899495.731297121 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4520 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899518.7866578763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.7866578763 kJ/mol
Kinetic Energy: 24.2719869017601 kJ/mol
Temperature: 121.63537609337028 K
Total Energy: -2899494.5146709746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4522 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899518.5278268927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.5278268927 kJ/mol
Kinetic Energy: 23.58419305086136 kJ/mol
Temperature: 118.18860166705788 K
Total Energy: -2899494.943633842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4524 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899522.539649286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.539649286 kJ/mol
Kinetic Energy: 27.739337265491486 kJ/mol
Temperature: 139.01147584354638 K
Total Energy: -2899494.8003120204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4526 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899526.5439621187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5439621187 kJ/mol
Kinetic Energy: 31.321589052677155 kJ/mol
Temperature: 156.96338662691448 K
Total Energy: -2899495.222373066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4528 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899526.938404601 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.938404601 kJ/mol
Kinetic Energy: 32.09717631340027 kJ/mol
Temperature: 160.8501243930939 K
Total Energy: -2899494.8412282877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4530 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899525.2973412476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2973412476 kJ/mol
Kinetic Energy: 30.765322864055634 kJ/mol
Temperature: 154.17574310457482 K
Total Energy: -2899494.5320183835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4532 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899526.0436633937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0436633937 kJ/mol
Kinetic Energy: 32.3738751411438 kJ/mol
Temperature: 162.2367585451887 K
Total Energy: -2899493.6697882526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4534 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899529.548172848 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.548172848 kJ/mol
Kinetic Energy: 36.72552156448364 kJ/mol
Temperature: 184.04437369720281 K
Total Energy: -2899492.8226512833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4536 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899532.0161265284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0161265284 kJ/mol
Kinetic Energy: 39.41992336511612 kJ/mol
Temperature: 197.54695911359573 K
Total Energy: -2899492.5962031633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4538 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899530.942961328 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.942961328 kJ/mol
Kinetic Energy: 38.575204372406006 kJ/mol
Temperature: 193.3137781718222 K
Total Energy: -2899492.367756956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4540 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899527.347128952 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.347128952 kJ/mol
Kinetic Energy: 34.99922314286232 kJ/mol
Temperature: 175.3932913357471 K
Total Energy: -2899492.347905809 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4542 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899524.903286326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.903286326 kJ/mol
Kinetic Energy: 33.20010253787041 kJ/mol
Temperature: 166.37727166206912 K
Total Energy: -2899491.7031837883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4544 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899525.963535104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.963535104 kJ/mol
Kinetic Energy: 34.70848888158798 kJ/mol
Temperature: 173.9363207401191 K
Total Energy: -2899491.2550462224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4546 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899527.947152535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.947152535 kJ/mol
Kinetic Energy: 35.86531800031662 kJ/mol
Temperature: 179.7335941772647 K
Total Energy: -2899492.0818345346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4548 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899527.216341337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.216341337 kJ/mol
Kinetic Energy: 35.02458271384239 kJ/mol
Temperature: 175.52037697427403 K
Total Energy: -2899492.1917586233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4550 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899523.7234514435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7234514435 kJ/mol
Kinetic Energy: 31.231049723923206 kJ/mol
Temperature: 156.50966253136343 K
Total Energy: -2899492.4924017196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4552 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899521.3504642635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3504642635 kJ/mol
Kinetic Energy: 28.715598464012146 kJ/mol
Temperature: 143.90386057200112 K
Total Energy: -2899492.6348657995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4554 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899521.7976236823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7976236823 kJ/mol
Kinetic Energy: 29.47826510667801 kJ/mol
Temperature: 147.72584862308247 K
Total Energy: -2899492.3193585756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4556 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899523.6297890055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6297890055 kJ/mol
Kinetic Energy: 31.246944665908813 kJ/mol
Temperature: 156.5893176191083 K
Total Energy: -2899492.3828443396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4558 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899523.8101707823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8101707823 kJ/mol
Kinetic Energy: 31.239177137613297 kJ/mol
Temperature: 156.55039183073484 K
Total Energy: -2899492.5709936447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4560 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899521.705753725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.705753725 kJ/mol
Kinetic Energy: 29.533236801624298 kJ/mol
Temperature: 148.0013309235775 K
Total Energy: -2899492.1725169234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4562 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899519.4167660386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4167660386 kJ/mol
Kinetic Energy: 27.65140014886856 kJ/mol
Temperature: 138.57079233888362 K
Total Energy: -2899491.7653658898 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4564 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899519.207598764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.207598764 kJ/mol
Kinetic Energy: 28.03184198215604 kJ/mol
Temperature: 140.47731880747767 K
Total Energy: -2899491.175756782 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4566 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899520.6627572333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6627572333 kJ/mol
Kinetic Energy: 29.617650166153908 kJ/mol
Temperature: 148.4243556797882 K
Total Energy: -2899491.045107067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.46589060066979804 kJ/mol
Step: 4568 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899520.7263153493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7263153493 kJ/mol
Kinetic Energy: 29.799130499362946 kJ/mol
Temperature: 149.33381680766274 K
Total Energy: -2899490.92718485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4570 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899518.4595212974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4595212974 kJ/mol
Kinetic Energy: 27.260266222059727 kJ/mol
Temperature: 136.61068406744997 K
Total Energy: -2899491.1992550753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4572 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899516.1314433618 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.1314433618 kJ/mol
Kinetic Energy: 25.567287743091583 kJ/mol
Temperature: 128.12657953819368 K
Total Energy: -2899490.5641556187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4574 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899516.3083961536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3083961536 kJ/mol
Kinetic Energy: 25.500748619437218 kJ/mol
Temperature: 127.79312882551078 K
Total Energy: -2899490.807647534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4576 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899518.7545968867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.7545968867 kJ/mol
Kinetic Energy: 27.247995644807816 kJ/mol
Temperature: 136.5491919331241 K
Total Energy: -2899491.506601242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4578 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899520.9451555843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9451555843 kJ/mol
Kinetic Energy: 28.818412140011787 kJ/mol
Temperature: 144.41909569462933 K
Total Energy: -2899492.1267434442 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4580 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899520.6432755296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6432755296 kJ/mol
Kinetic Energy: 29.044870987534523 kJ/mol
Temperature: 145.5539598159552 K
Total Energy: -2899491.598404542 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4582 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899518.7660219274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.7660219274 kJ/mol
Kinetic Energy: 28.60452415049076 kJ/mol
Temperature: 143.34722851900233 K
Total Energy: -2899490.161497777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4584 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899519.05391813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.05391813 kJ/mol
Kinetic Energy: 29.058322191238403 kJ/mol
Temperature: 145.62136848043957 K
Total Energy: -2899489.995595939 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4586 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899522.0400720416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0400720416 kJ/mol
Kinetic Energy: 31.814349070191383 kJ/mol
Temperature: 159.43277861763661 K
Total Energy: -2899490.2257229714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4588 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899524.1115582315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1115582315 kJ/mol
Kinetic Energy: 33.653795316815376 kJ/mol
Temperature: 168.65088411996874 K
Total Energy: -2899490.4577629147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4590 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899522.7695717653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7695717653 kJ/mol
Kinetic Energy: 31.747122332453728 kJ/mol
Temperature: 159.09588203140547 K
Total Energy: -2899491.022449433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4592 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899519.9951174334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9951174334 kJ/mol
Kinetic Energy: 28.52996902167797 kJ/mol
Temperature: 142.9736068138845 K
Total Energy: -2899491.4651484117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4594 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899519.2486245716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2486245716 kJ/mol
Kinetic Energy: 28.018529694527388 kJ/mol
Temperature: 140.41060629980666 K
Total Energy: -2899491.230094877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4596 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899522.0164543567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0164543567 kJ/mol
Kinetic Energy: 30.474118024110794 kJ/mol
Temperature: 152.7164142754079 K
Total Energy: -2899491.5423363326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4598 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899525.6821339256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6821339256 kJ/mol
Kinetic Energy: 34.018322601914406 kJ/mol
Temperature: 170.47765724731005 K
Total Energy: -2899491.6638113237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4600 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899526.802473294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.802473294 kJ/mol
Kinetic Energy: 35.64220781624317 kJ/mol
Temperature: 178.61551137424266 K
Total Energy: -2899491.160265478 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4602 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899525.3504013047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3504013047 kJ/mol
Kinetic Energy: 34.12172927707434 kJ/mol
Temperature: 170.99586409516934 K
Total Energy: -2899491.2286720276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4604 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899525.0805236786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0805236786 kJ/mol
Kinetic Energy: 33.612382028251886 kJ/mol
Temperature: 168.44334771390228 K
Total Energy: -2899491.4681416503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4606 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899528.069294485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.069294485 kJ/mol
Kinetic Energy: 36.67306539416313 kJ/mol
Temperature: 183.78149756632905 K
Total Energy: -2899491.3962290906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4608 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899531.4030808797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4030808797 kJ/mol
Kinetic Energy: 39.986964121460915 kJ/mol
Temperature: 200.38859774571227 K
Total Energy: -2899491.4161167582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4610 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899531.7542991675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7542991675 kJ/mol
Kinetic Energy: 40.14148114062846 kJ/mol
Temperature: 201.1629363202732 K
Total Energy: -2899491.612818027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4612 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899529.164292226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.164292226 kJ/mol
Kinetic Energy: 36.62071812711656 kJ/mol
Temperature: 183.51916718767316 K
Total Energy: -2899492.543574099 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4614 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899526.956876034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.956876034 kJ/mol
Kinetic Energy: 34.27904103696346 kJ/mol
Temperature: 171.7842080884102 K
Total Energy: -2899492.677834997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4616 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899527.2010731706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2010731706 kJ/mol
Kinetic Energy: 34.655240684747696 kJ/mol
Temperature: 173.6694754886291 K
Total Energy: -2899492.545832486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4618 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899528.8324994165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8324994165 kJ/mol
Kinetic Energy: 36.19603484869003 kJ/mol
Temperature: 181.3909314358555 K
Total Energy: -2899492.636464568 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4620 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899529.214168531 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.214168531 kJ/mol
Kinetic Energy: 36.68900963664055 kJ/mol
Temperature: 183.8613997160012 K
Total Energy: -2899492.5251588942 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4622 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899526.7517957813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7517957813 kJ/mol
Kinetic Energy: 34.208807930350304 kJ/mol
Temperature: 171.4322455411464 K
Total Energy: -2899492.542987851 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4624 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899523.847026728 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.847026728 kJ/mol
Kinetic Energy: 31.15219074487686 kJ/mol
Temperature: 156.11447273443974 K
Total Energy: -2899492.694835983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4626 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899523.9875960913 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9875960913 kJ/mol
Kinetic Energy: 31.701963774859905 kJ/mol
Temperature: 158.86957677839956 K
Total Energy: -2899492.2856323165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4628 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899526.180989111 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.180989111 kJ/mol
Kinetic Energy: 33.61878116428852 kJ/mol
Temperature: 168.47541601229247 K
Total Energy: -2899492.5622079466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4630 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899526.5204277406 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5204277406 kJ/mol
Kinetic Energy: 34.78812764585018 kJ/mol
Temperature: 174.33541831222357 K
Total Energy: -2899491.732300095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4632 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899523.6241929885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6241929885 kJ/mol
Kinetic Energy: 32.38387696444988 kJ/mol
Temperature: 162.28688116367803 K
Total Energy: -2899491.240316024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4634 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899521.0600772705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0600772705 kJ/mol
Kinetic Energy: 29.541754752397537 kJ/mol
Temperature: 148.04401734022898 K
Total Energy: -2899491.518322518 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4636 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899521.534427756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.534427756 kJ/mol
Kinetic Energy: 30.99923186004162 kJ/mol
Temperature: 155.34794251344624 K
Total Energy: -2899490.535195896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 1.3284782519123295 kJ/mol
Step: 4638 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899524.3263818873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3263818873 kJ/mol
Kinetic Energy: 34.68307324685156 kJ/mol
Temperature: 173.80895414659182 K
Total Energy: -2899489.6433086405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4640 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899525.9727947377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9727947377 kJ/mol
Kinetic Energy: 36.75287590548396 kJ/mol
Temperature: 184.18145582273408 K
Total Energy: -2899489.219918832 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4642 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899524.0505087893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0505087893 kJ/mol
Kinetic Energy: 35.57835804671049 kJ/mol
Temperature: 178.2955379512997 K
Total Energy: -2899488.4721507425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4644 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899520.8587146187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8587146187 kJ/mol
Kinetic Energy: 32.826505690813065 kJ/mol
Temperature: 164.5050478023973 K
Total Energy: -2899488.032208928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4646 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899520.927026302 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.927026302 kJ/mol
Kinetic Energy: 33.287629529833794 kJ/mol
Temperature: 166.81589988928755 K
Total Energy: -2899487.6393967723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4648 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899524.441236749 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.441236749 kJ/mol
Kinetic Energy: 36.768752455711365 kJ/mol
Temperature: 184.26101874297592 K
Total Energy: -2899487.672484293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4650 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899527.2560441815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2560441815 kJ/mol
Kinetic Energy: 39.99064254760742 kJ/mol
Temperature: 200.40703161969105 K
Total Energy: -2899487.265401634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4652 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899526.847742499 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.847742499 kJ/mol
Kinetic Energy: 39.65105366706848 kJ/mol
Temperature: 198.70523351932684 K
Total Energy: -2899487.196688832 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4654 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899525.548271586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.548271586 kJ/mol
Kinetic Energy: 37.57791721820831 kJ/mol
Temperature: 188.3160250597716 K
Total Energy: -2899487.970354368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4656 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899526.5969133982 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5969133982 kJ/mol
Kinetic Energy: 38.37275090813637 kJ/mol
Temperature: 192.29921338289438 K
Total Energy: -2899488.22416249 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4658 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899530.3468573764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3468573764 kJ/mol
Kinetic Energy: 40.8734290599823 kJ/mol
Temperature: 204.83098215482778 K
Total Energy: -2899489.4734283164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4660 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899533.8877505306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8877505306 kJ/mol
Kinetic Energy: 44.50920817255974 kJ/mol
Temperature: 223.05113700002948 K
Total Energy: -2899489.378542358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4662 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899533.801358952 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.801358952 kJ/mol
Kinetic Energy: 44.463972479104996 kJ/mol
Temperature: 222.82444519237146 K
Total Energy: -2899489.337386473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4664 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899530.0015305965 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0015305965 kJ/mol
Kinetic Energy: 40.80928835272789 kJ/mol
Temperature: 204.50955074167803 K
Total Energy: -2899489.192242244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4666 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899526.932386202 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.932386202 kJ/mol
Kinetic Energy: 37.283049166202545 kJ/mol
Temperature: 186.83833859970514 K
Total Energy: -2899489.6493370356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4668 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899527.4566390594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4566390594 kJ/mol
Kinetic Energy: 38.30777499079704 kJ/mol
Temperature: 191.97359644125012 K
Total Energy: -2899489.1488640686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4670 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899528.5980533794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5980533794 kJ/mol
Kinetic Energy: 39.46718265116215 kJ/mol
Temperature: 197.78379184819545 K
Total Energy: -2899489.1308707283 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4672 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899526.606246401 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.606246401 kJ/mol
Kinetic Energy: 38.1285807043314 kJ/mol
Temperature: 191.0755914894408 K
Total Energy: -2899488.4776656968 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4674 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899522.577156602 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.577156602 kJ/mol
Kinetic Energy: 32.64339793752879 kJ/mol
Temperature: 163.5874311059772 K
Total Energy: -2899489.9337586644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4676 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899520.774383121 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.774383121 kJ/mol
Kinetic Energy: 31.3302119076252 kJ/mol
Temperature: 157.00659875490587 K
Total Energy: -2899489.4441712135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4678 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899523.290560154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.290560154 kJ/mol
Kinetic Energy: 34.17278057336807 kJ/mol
Temperature: 171.25169991322065 K
Total Energy: -2899489.1177795804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4680 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899527.443414621 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.443414621 kJ/mol
Kinetic Energy: 37.550092071294785 kJ/mol
Temperature: 188.17658356190907 K
Total Energy: -2899489.8933225498 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4682 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899529.2130748047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2130748047 kJ/mol
Kinetic Energy: 39.12695062160492 kJ/mol
Temperature: 196.0787707042032 K
Total Energy: -2899490.086124183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4684 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899527.736103264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.736103264 kJ/mol
Kinetic Energy: 36.58984237909317 kJ/mol
Temperature: 183.36443806565322 K
Total Energy: -2899491.146260885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4686 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899526.0650638174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0650638174 kJ/mol
Kinetic Energy: 34.550114661455154 kJ/mol
Temperature: 173.1426523887262 K
Total Energy: -2899491.514949156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4688 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899527.621887177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.621887177 kJ/mol
Kinetic Energy: 36.01035559177399 kJ/mol
Temperature: 180.4604280395273 K
Total Energy: -2899491.6115315855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4690 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899529.866574801 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.866574801 kJ/mol
Kinetic Energy: 38.55089604854584 kJ/mol
Temperature: 193.19196069858037 K
Total Energy: -2899491.3156787525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4692 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899529.1289110426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1289110426 kJ/mol
Kinetic Energy: 37.73627705872059 kJ/mol
Temperature: 189.10962134988 K
Total Energy: -2899491.392633984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4694 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899525.714987221 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.714987221 kJ/mol
Kinetic Energy: 34.651248566806316 kJ/mol
Temperature: 173.6494695958617 K
Total Energy: -2899491.0637386544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4696 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899522.6475120345 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6475120345 kJ/mol
Kinetic Energy: 32.19142606854439 kJ/mol
Temperature: 161.32244272698486 K
Total Energy: -2899490.456085966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4698 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899522.3951935284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3951935284 kJ/mol
Kinetic Energy: 31.752514734864235 kJ/mol
Temperature: 159.1229052371242 K
Total Energy: -2899490.6426787935 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4700 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899524.066606886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.066606886 kJ/mol
Kinetic Energy: 33.43826211988926 kJ/mol
Temperature: 167.57077223729408 K
Total Energy: -2899490.6283447663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4702 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899525.054020768 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.054020768 kJ/mol
Kinetic Energy: 34.7868317514658 kJ/mol
Temperature: 174.32892413432788 K
Total Energy: -2899490.2671890166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4704 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899523.338714844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.338714844 kJ/mol
Kinetic Energy: 33.19004988670349 kJ/mol
Temperature: 166.32689432747463 K
Total Energy: -2899490.1486649574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4706 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899521.2289805817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2289805817 kJ/mol
Kinetic Energy: 30.95775532722473 kJ/mol
Temperature: 155.140089168409 K
Total Energy: -2899490.2712252545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4708 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899521.6095814803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6095814803 kJ/mol
Kinetic Energy: 31.323232889175415 kJ/mol
Temperature: 156.97162446387077 K
Total Energy: -2899490.286348591 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4710 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899524.074128499 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.074128499 kJ/mol
Kinetic Energy: 34.48482996225357 kJ/mol
Temperature: 172.8154880336749 K
Total Energy: -2899489.5892985365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4712 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899525.1598711535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1598711535 kJ/mol
Kinetic Energy: 35.1340289413929 kJ/mol
Temperature: 176.06885012169244 K
Total Energy: -2899490.025842212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4714 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899523.5533499727 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5533499727 kJ/mol
Kinetic Energy: 33.68932530283928 kJ/mol
Temperature: 168.82893724887415 K
Total Energy: -2899489.86402467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4716 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899521.1473186086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1473186086 kJ/mol
Kinetic Energy: 31.720798075199127 kJ/mol
Temperature: 158.96396201412375 K
Total Energy: -2899489.4265205334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4718 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899520.0672122273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0672122273 kJ/mol
Kinetic Energy: 31.746343955397606 kJ/mol
Temperature: 159.09198131300334 K
Total Energy: -2899488.320868272 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4720 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899521.0456870873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0456870873 kJ/mol
Kinetic Energy: 32.73619005084038 kJ/mol
Temperature: 164.05244468920122 K
Total Energy: -2899488.3094970365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4722 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899522.450920842 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.450920842 kJ/mol
Kinetic Energy: 33.35156315565109 kJ/mol
Temperature: 167.13629354526535 K
Total Energy: -2899489.0993576865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4724 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899522.3011623244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3011623244 kJ/mol
Kinetic Energy: 32.53709377348423 kJ/mol
Temperature: 163.05470393262357 K
Total Energy: -2899489.764068551 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4726 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899520.9334513173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9334513173 kJ/mol
Kinetic Energy: 31.90203743800521 kJ/mol
Temperature: 159.87221555542084 K
Total Energy: -2899489.0314138792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4728 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899520.890438439 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.890438439 kJ/mol
Kinetic Energy: 30.954655289649963 kJ/mol
Temperature: 155.12455380091575 K
Total Energy: -2899489.935783149 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4730 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899523.905246261 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.905246261 kJ/mol
Kinetic Energy: 34.52619680762291 kJ/mol
Temperature: 173.02279169672735 K
Total Energy: -2899489.3790494534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4732 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899527.748698787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.748698787 kJ/mol
Kinetic Energy: 37.57778664119542 kJ/mol
Temperature: 188.3153706929026 K
Total Energy: -2899490.1709121456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4734 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899529.6145495404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6145495404 kJ/mol
Kinetic Energy: 39.020029954612255 kJ/mol
Temperature: 195.5429540199554 K
Total Energy: -2899490.594519586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4736 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899530.174994865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.174994865 kJ/mol
Kinetic Energy: 40.10813984274864 kJ/mol
Temperature: 200.99585146959876 K
Total Energy: -2899490.066855022 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4738 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899531.045291706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.045291706 kJ/mol
Kinetic Energy: 41.14259576797485 kJ/mol
Temperature: 206.17987023271786 K
Total Energy: -2899489.902695938 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 1.2274843519015934 kJ/mol
Step: 4740 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899532.9695670833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9695670833 kJ/mol
Kinetic Energy: 43.43726934492588 kJ/mol
Temperature: 217.67927836414353 K
Total Energy: -2899489.5322977384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4742 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899550.421926276 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.421926276 kJ/mol
Kinetic Energy: 32.55885475873947 kJ/mol
Temperature: 163.1637558053193 K
Total Energy: -2899517.863071517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4744 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899547.1853921935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.1853921935 kJ/mol
Kinetic Energy: 28.44606378674507 kJ/mol
Temperature: 142.55312847197646 K
Total Energy: -2899518.7393284068 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4746 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899543.942081435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.942081435 kJ/mol
Kinetic Energy: 25.119261719286442 kJ/mol
Temperature: 125.88136516304898 K
Total Energy: -2899518.822819716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4748 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899542.352836364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.352836364 kJ/mol
Kinetic Energy: 23.565217167139053 kJ/mol
Temperature: 118.09350690771211 K
Total Energy: -2899518.787619197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4750 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899540.593892178 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.593892178 kJ/mol
Kinetic Energy: 21.986215204000473 kJ/mol
Temperature: 110.18057837755525 K
Total Energy: -2899518.607676974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4752 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899537.0417470396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0417470396 kJ/mol
Kinetic Energy: 18.52141335606575 kJ/mol
Temperature: 92.81725012724283 K
Total Energy: -2899518.5203336836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4754 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899532.6489779996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6489779996 kJ/mol
Kinetic Energy: 14.11193472146988 kJ/mol
Temperature: 70.71981763168327 K
Total Energy: -2899518.537043278 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4756 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899529.6258327593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6258327593 kJ/mol
Kinetic Energy: 11.365356743335724 kJ/mol
Temperature: 56.95575922590478 K
Total Energy: -2899518.260476016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4758 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899529.8116933135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8116933135 kJ/mol
Kinetic Energy: 11.82481837272644 kJ/mol
Temperature: 59.25828140167935 K
Total Energy: -2899517.986874941 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4760 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899532.4691303847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4691303847 kJ/mol
Kinetic Energy: 14.96329428255558 kJ/mol
Temperature: 74.98627677334655 K
Total Energy: -2899517.505836102 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4762 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899534.939689317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.939689317 kJ/mol
Kinetic Energy: 17.336982876062393 kJ/mol
Temperature: 86.88165665997657 K
Total Energy: -2899517.6027064407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4764 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899535.490815921 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.490815921 kJ/mol
Kinetic Energy: 18.36240129172802 kJ/mol
Temperature: 92.02038531648847 K
Total Energy: -2899517.1284146295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4766 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899535.6536512943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6536512943 kJ/mol
Kinetic Energy: 18.8244286775589 kJ/mol
Temperature: 94.33576539099323 K
Total Energy: -2899516.8292226167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4768 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899537.816475179 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.816475179 kJ/mol
Kinetic Energy: 20.931217595934868 kJ/mol
Temperature: 104.89361809061803 K
Total Energy: -2899516.885257583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4770 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899541.412146231 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.412146231 kJ/mol
Kinetic Energy: 24.38369658589363 kJ/mol
Temperature: 122.19519220969606 K
Total Energy: -2899517.0284496453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4772 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899543.8346890216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.8346890216 kJ/mol
Kinetic Energy: 27.253475531935692 kJ/mol
Temperature: 136.57665355521735 K
Total Energy: -2899516.5812134896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4774 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899543.4226157456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.4226157456 kJ/mol
Kinetic Energy: 26.993784986436367 kJ/mol
Temperature: 135.27525382648676 K
Total Energy: -2899516.428830759 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4776 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899541.314950151 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.314950151 kJ/mol
Kinetic Energy: 25.702258676290512 kJ/mol
Temperature: 128.8029658714499 K
Total Energy: -2899515.6126914746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4778 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899540.076244092 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.076244092 kJ/mol
Kinetic Energy: 24.233515739440918 kJ/mol
Temperature: 121.44258370614698 K
Total Energy: -2899515.8427283526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4780 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899540.818515655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.818515655 kJ/mol
Kinetic Energy: 24.34084777534008 kJ/mol
Temperature: 121.98046190319376 K
Total Energy: -2899516.47766788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4782 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899541.8417070755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.8417070755 kJ/mol
Kinetic Energy: 24.861637145280838 kJ/mol
Temperature: 124.59031873669343 K
Total Energy: -2899516.98006993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4784 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899540.5923890527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.5923890527 kJ/mol
Kinetic Energy: 23.509362250566483 kJ/mol
Temperature: 117.81359847617469 K
Total Energy: -2899517.083026802 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4786 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899537.418596717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.418596717 kJ/mol
Kinetic Energy: 20.435356080532074 kJ/mol
Temperature: 102.40868341426183 K
Total Energy: -2899516.9832406365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4788 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899535.525814183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.525814183 kJ/mol
Kinetic Energy: 18.530148953199387 kJ/mol
Temperature: 92.86102724557477 K
Total Energy: -2899516.99566523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4790 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899536.5824428876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5824428876 kJ/mol
Kinetic Energy: 19.66173329949379 kJ/mol
Temperature: 98.53179033967109 K
Total Energy: -2899516.920709588 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4792 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899538.03794731 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.03794731 kJ/mol
Kinetic Energy: 20.721806056797504 kJ/mol
Temperature: 103.84418396623583 K
Total Energy: -2899517.3161412533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4794 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899537.9386235275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.9386235275 kJ/mol
Kinetic Energy: 19.997323740273714 kJ/mol
Temperature: 100.21355086643892 K
Total Energy: -2899517.9412997873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4796 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899536.543312556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.543312556 kJ/mol
Kinetic Energy: 18.557915821671486 kJ/mol
Temperature: 93.00017668987898 K
Total Energy: -2899517.9853967344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4798 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899535.5762958527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5762958527 kJ/mol
Kinetic Energy: 18.782804314047098 kJ/mol
Temperature: 94.12717121487995 K
Total Energy: -2899516.7934915386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4800 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899536.160575255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.160575255 kJ/mol
Kinetic Energy: 19.3609561547637 kJ/mol
Temperature: 97.02449135884963 K
Total Energy: -2899516.7996191 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4802 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899537.9671943826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.9671943826 kJ/mol
Kinetic Energy: 21.0917165055871 kJ/mol
Temperature: 105.69793400085402 K
Total Energy: -2899516.875477877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4804 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899538.5431537833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5431537833 kJ/mol
Kinetic Energy: 22.05177402496338 kJ/mol
Temperature: 110.50911645218163 K
Total Energy: -2899516.4913797583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4806 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899536.699230854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.699230854 kJ/mol
Kinetic Energy: 19.799263775348663 kJ/mol
Temperature: 99.22100343222161 K
Total Energy: -2899516.8999670786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4808 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899534.2973332894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2973332894 kJ/mol
Kinetic Energy: 18.142521500587463 kJ/mol
Temperature: 90.91849113703941 K
Total Energy: -2899516.154811789 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4810 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899534.1549182264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1549182264 kJ/mol
Kinetic Energy: 18.19078234490007 kJ/mol
Temperature: 91.16034302878224 K
Total Energy: -2899515.9641358815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4812 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899535.6749103386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6749103386 kJ/mol
Kinetic Energy: 19.93895646929741 kJ/mol
Temperature: 99.92105215236654 K
Total Energy: -2899515.7359538693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4814 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899536.2062456612 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2062456612 kJ/mol
Kinetic Energy: 19.962620025500655 kJ/mol
Temperature: 100.03963847041864 K
Total Energy: -2899516.2436256357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4816 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899535.281067534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.281067534 kJ/mol
Kinetic Energy: 18.79782085120678 kJ/mol
Temperature: 94.20242431024585 K
Total Energy: -2899516.4832466827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4818 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899534.5773853827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5773853827 kJ/mol
Kinetic Energy: 17.29737776517868 kJ/mol
Temperature: 86.68318166173854 K
Total Energy: -2899517.2800076175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4820 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899535.703315667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.703315667 kJ/mol
Kinetic Energy: 18.63571658730507 kJ/mol
Temperature: 93.39006341099892 K
Total Energy: -2899517.0675990796 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4822 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899538.265563525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.265563525 kJ/mol
Kinetic Energy: 20.74169385433197 kJ/mol
Temperature: 103.94384864315597 K
Total Energy: -2899517.5238696705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4824 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899540.5272241314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.5272241314 kJ/mol
Kinetic Energy: 22.629018396139145 kJ/mol
Temperature: 113.40188895036775 K
Total Energy: -2899517.8982057353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4826 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899540.4500683304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4500683304 kJ/mol
Kinetic Energy: 22.06123661994934 kJ/mol
Temperature: 110.55653680983902 K
Total Energy: -2899518.3888317104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4828 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899538.637622175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.637622175 kJ/mol
Kinetic Energy: 19.92034411430359 kJ/mol
Temperature: 99.8277791620333 K
Total Energy: -2899518.7172780605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4830 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899537.986003298 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.986003298 kJ/mol
Kinetic Energy: 18.54129683971405 kJ/mol
Temperature: 92.9168931857776 K
Total Energy: -2899519.444706458 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4832 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899539.4961030586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4961030586 kJ/mol
Kinetic Energy: 19.888756066560745 kJ/mol
Temperature: 99.66948045814854 K
Total Energy: -2899519.607346992 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4834 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899541.0056695933 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.0056695933 kJ/mol
Kinetic Energy: 21.85677206516266 kJ/mol
Temperature: 109.53189374621581 K
Total Energy: -2899519.148897528 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4836 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899540.402412885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.402412885 kJ/mol
Kinetic Energy: 21.75720077753067 kJ/mol
Temperature: 109.03290736046014 K
Total Energy: -2899518.6452121073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4838 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899538.508612683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.508612683 kJ/mol
Kinetic Energy: 20.23252299427986 kJ/mol
Temperature: 101.39221620742275 K
Total Energy: -2899518.2760896888 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4840 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899537.2068511536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2068511536 kJ/mol
Kinetic Energy: 18.536919683218002 kJ/mol
Temperature: 92.8949577307705 K
Total Energy: -2899518.6699314704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4842 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899537.6093114577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6093114577 kJ/mol
Kinetic Energy: 18.53886565566063 kJ/mol
Temperature: 92.90470967612563 K
Total Energy: -2899519.070445802 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4844 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899538.6932117706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6932117706 kJ/mol
Kinetic Energy: 18.68239377439022 kJ/mol
Temperature: 93.62397904506146 K
Total Energy: -2899520.010817996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4846 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899538.4235969293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4235969293 kJ/mol
Kinetic Energy: 18.196744993329048 kJ/mol
Temperature: 91.19022393581744 K
Total Energy: -2899520.226851936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4848 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899535.9985732744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9985732744 kJ/mol
Kinetic Energy: 15.321525484323502 kJ/mol
Temperature: 76.78149803528046 K
Total Energy: -2899520.67704779 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4850 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899533.8538311166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8538311166 kJ/mol
Kinetic Energy: 13.863763358443975 kJ/mol
Temperature: 69.4761445364629 K
Total Energy: -2899519.990067758 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4852 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899534.3641059236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3641059236 kJ/mol
Kinetic Energy: 14.215521302074194 kJ/mol
Temperature: 71.23892604835427 K
Total Energy: -2899520.1485846215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4854 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899536.050869296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.050869296 kJ/mol
Kinetic Energy: 16.045534275472164 kJ/mol
Temperature: 80.40975813457574 K
Total Energy: -2899520.0053350204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4856 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899536.5540188723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5540188723 kJ/mol
Kinetic Energy: 17.274507224559784 kJ/mol
Temperature: 86.56856942084958 K
Total Energy: -2899519.2795116478 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4858 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899535.575260561 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.575260561 kJ/mol
Kinetic Energy: 16.639759987592697 kJ/mol
Temperature: 83.38763004389564 K
Total Energy: -2899518.9355005734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4860 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899534.7581235436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7581235436 kJ/mol
Kinetic Energy: 15.445570956915617 kJ/mol
Temperature: 77.40313308199053 K
Total Energy: -2899519.3125525867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4862 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899535.819013179 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.819013179 kJ/mol
Kinetic Energy: 16.95372200384736 kJ/mol
Temperature: 84.96100300593359 K
Total Energy: -2899518.865291175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4864 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899538.6930789826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6930789826 kJ/mol
Kinetic Energy: 19.578252509236336 kJ/mol
Temperature: 98.11343903779226 K
Total Energy: -2899519.1148264734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4866 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899541.0382844033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.0382844033 kJ/mol
Kinetic Energy: 22.26530209183693 kJ/mol
Temperature: 111.5791799301234 K
Total Energy: -2899518.7729823114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4868 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899540.78308909 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.78308909 kJ/mol
Kinetic Energy: 21.543596357107162 kJ/mol
Temperature: 107.96246124829882 K
Total Energy: -2899519.239492733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4870 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899539.8713967586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8713967586 kJ/mol
Kinetic Energy: 21.080517143011093 kJ/mol
Temperature: 105.64181009618761 K
Total Energy: -2899518.7908796156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4872 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899541.025730179 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.025730179 kJ/mol
Kinetic Energy: 21.91059711575508 kJ/mol
Temperature: 109.801629812676 K
Total Energy: -2899519.1151330634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4874 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899543.824510859 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.824510859 kJ/mol
Kinetic Energy: 24.599904596805573 kJ/mol
Temperature: 123.2786858201745 K
Total Energy: -2899519.224606262 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4876 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899545.8765838495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.8765838495 kJ/mol
Kinetic Energy: 26.200952470302582 kJ/mol
Temperature: 131.30209408190925 K
Total Energy: -2899519.6756313792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4878 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899545.8777045826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.8777045826 kJ/mol
Kinetic Energy: 27.227280735969543 kJ/mol
Temperature: 136.44538231352098 K
Total Energy: -2899518.6504238467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4880 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899544.5445421427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.5445421427 kJ/mol
Kinetic Energy: 25.624309688806534 kJ/mol
Temperature: 128.41233635903765 K
Total Energy: -2899518.920232454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4882 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899543.9060236486 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.9060236486 kJ/mol
Kinetic Energy: 24.684965573251247 kJ/mol
Temperature: 123.70495598514763 K
Total Energy: -2899519.2210580753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4884 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899544.5312881367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.5312881367 kJ/mol
Kinetic Energy: 24.94985569640994 kJ/mol
Temperature: 125.03241260764153 K
Total Energy: -2899519.5814324403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4886 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899544.99865925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.99865925 kJ/mol
Kinetic Energy: 25.55307576060295 kJ/mol
Temperature: 128.05535834637143 K
Total Energy: -2899519.4455834893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4888 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899543.1566203237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.1566203237 kJ/mol
Kinetic Energy: 24.28642627596855 kJ/mol
Temperature: 121.70773682426167 K
Total Energy: -2899518.8701940477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4890 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899539.300387651 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.300387651 kJ/mol
Kinetic Energy: 19.54858835041523 kJ/mol
Temperature: 97.9647816110516 K
Total Energy: -2899519.751799301 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4892 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899536.383119492 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.383119492 kJ/mol
Kinetic Energy: 16.873762249946594 kJ/mol
Temperature: 84.56029684300518 K
Total Energy: -2899519.509357242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4894 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899535.9644648135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9644648135 kJ/mol
Kinetic Energy: 17.133988738059998 kJ/mol
Temperature: 85.86438236675089 K
Total Energy: -2899518.8304760754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4896 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899535.8900336437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8900336437 kJ/mol
Kinetic Energy: 16.937411546707153 kJ/mol
Temperature: 84.87926562709708 K
Total Energy: -2899518.952622097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4898 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899534.5228814944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5228814944 kJ/mol
Kinetic Energy: 15.107815831899643 kJ/mol
Temperature: 75.7105245689313 K
Total Energy: -2899519.4150656625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4900 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899532.1898705824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1898705824 kJ/mol
Kinetic Energy: 13.787651443853974 kJ/mol
Temperature: 69.09472123585664 K
Total Energy: -2899518.4022191386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4902 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899530.554375112 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.554375112 kJ/mol
Kinetic Energy: 12.332915738224983 kJ/mol
Temperature: 61.804534182492446 K
Total Energy: -2899518.221459374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4904 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899531.3339818735 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3339818735 kJ/mol
Kinetic Energy: 13.240402787923813 kJ/mol
Temperature: 66.35226770907802 K
Total Energy: -2899518.0935790855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4906 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899533.9903581007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9903581007 kJ/mol
Kinetic Energy: 16.17996098101139 kJ/mol
Temperature: 81.08341715356899 K
Total Energy: -2899517.8103971197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4908 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899535.7606058065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7606058065 kJ/mol
Kinetic Energy: 17.288726300001144 kJ/mol
Temperature: 86.6398261579272 K
Total Energy: -2899518.4718795065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4910 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899535.205678557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.205678557 kJ/mol
Kinetic Energy: 17.123429395258427 kJ/mol
Temperature: 85.8114658239822 K
Total Energy: -2899518.082249162 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4912 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899534.208376566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.208376566 kJ/mol
Kinetic Energy: 15.770991265773773 kJ/mol
Temperature: 79.0339275372031 K
Total Energy: -2899518.4373853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4914 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899535.378430048 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.378430048 kJ/mol
Kinetic Energy: 17.081886269152164 kJ/mol
Temperature: 85.603278756789 K
Total Energy: -2899518.296543779 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4916 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899538.066137185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.066137185 kJ/mol
Kinetic Energy: 19.95915700495243 kJ/mol
Temperature: 100.02228406888129 K
Total Energy: -2899518.10698018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4918 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899539.712150436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.712150436 kJ/mol
Kinetic Energy: 21.467437863349915 kJ/mol
Temperature: 107.58080452327003 K
Total Energy: -2899518.2447125725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4920 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899539.667490427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.667490427 kJ/mol
Kinetic Energy: 21.647753804922104 kJ/mol
Temperature: 108.48443047929644 K
Total Energy: -2899518.019736622 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4922 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899539.3067845325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.3067845325 kJ/mol
Kinetic Energy: 21.509345710277557 kJ/mol
Temperature: 107.79081933346826 K
Total Energy: -2899517.797438822 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4924 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899540.300074395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.300074395 kJ/mol
Kinetic Energy: 22.23738983273506 kJ/mol
Temperature: 111.43930188275905 K
Total Energy: -2899518.062684562 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4926 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899542.806309907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.806309907 kJ/mol
Kinetic Energy: 24.04881238937378 kJ/mol
Temperature: 120.51697091877799 K
Total Energy: -2899518.757497518 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4928 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899544.4968006066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.4968006066 kJ/mol
Kinetic Energy: 25.815243273973465 kJ/mol
Temperature: 129.3691710234034 K
Total Energy: -2899518.6815573326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4930 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899543.189016441 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.189016441 kJ/mol
Kinetic Energy: 25.170627295970917 kJ/mol
Temperature: 126.1387759495477 K
Total Energy: -2899518.018389145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4932 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899540.1316247857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1316247857 kJ/mol
Kinetic Energy: 22.289803504943848 kJ/mol
Temperature: 111.70196504080023 K
Total Energy: -2899517.841821281 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4934 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899538.6923889956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6923889956 kJ/mol
Kinetic Energy: 20.95996704697609 kJ/mol
Temperature: 105.03769159823942 K
Total Energy: -2899517.7324219486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4936 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899539.3010758692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.3010758692 kJ/mol
Kinetic Energy: 21.053498476743698 kJ/mol
Temperature: 105.5064101536004 K
Total Energy: -2899518.2475773925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4938 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899539.257905847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.257905847 kJ/mol
Kinetic Energy: 21.42282459139824 kJ/mol
Temperature: 107.35723188644546 K
Total Energy: -2899517.8350812555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4940 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899537.297908808 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.297908808 kJ/mol
Kinetic Energy: 20.038950115442276 kJ/mol
Temperature: 100.42215512366455 K
Total Energy: -2899517.2589586927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4942 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899534.478768543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.478768543 kJ/mol
Kinetic Energy: 16.85720121860504 kJ/mol
Temperature: 84.47730374961414 K
Total Energy: -2899517.6215673243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4944 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899533.4370994703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4370994703 kJ/mol
Kinetic Energy: 15.604346960783005 kJ/mol
Temperature: 78.19881491154902 K
Total Energy: -2899517.8327525095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4946 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899534.9904654287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9904654287 kJ/mol
Kinetic Energy: 17.283822759985924 kJ/mol
Temperature: 86.61525281185733 K
Total Energy: -2899517.7066426687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4948 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899537.207298784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.207298784 kJ/mol
Kinetic Energy: 19.358176715672016 kJ/mol
Temperature: 97.01056262196403 K
Total Energy: -2899517.8491220684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4950 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899537.551812448 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.551812448 kJ/mol
Kinetic Energy: 20.001674830913544 kJ/mol
Temperature: 100.23535569636628 K
Total Energy: -2899517.550137617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4952 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899536.412471732 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.412471732 kJ/mol
Kinetic Energy: 18.9075945019722 kJ/mol
Temperature: 94.75253828937895 K
Total Energy: -2899517.50487723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4954 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899536.7794181667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7794181667 kJ/mol
Kinetic Energy: 19.748322814702988 kJ/mol
Temperature: 98.96572054451352 K
Total Energy: -2899517.031095352 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4956 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899539.7234172756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.7234172756 kJ/mol
Kinetic Energy: 22.562326073646545 kJ/mol
Temperature: 113.06767050497383 K
Total Energy: -2899517.161091202 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4958 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899542.648295659 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.648295659 kJ/mol
Kinetic Energy: 24.87836728990078 kJ/mol
Temperature: 124.67415931559535 K
Total Energy: -2899517.769928369 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4960 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899542.90348052 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.90348052 kJ/mol
Kinetic Energy: 25.30275708436966 kJ/mol
Temperature: 126.80092431713162 K
Total Energy: -2899517.6007234356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4962 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899541.071273832 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.071273832 kJ/mol
Kinetic Energy: 23.079226836562157 kJ/mol
Temperature: 115.65804017494227 K
Total Energy: -2899517.9920469956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4964 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899539.7303308626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.7303308626 kJ/mol
Kinetic Energy: 21.885019794106483 kJ/mol
Temperature: 109.67345294974425 K
Total Energy: -2899517.8453110685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4966 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899540.8613588214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.8613588214 kJ/mol
Kinetic Energy: 23.358746498823166 kJ/mol
Temperature: 117.05881051081222 K
Total Energy: -2899517.5026123226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4968 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899542.962084799 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.962084799 kJ/mol
Kinetic Energy: 25.984466940164566 kJ/mol
Temperature: 130.21720972597706 K
Total Energy: -2899516.977617859 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4970 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899542.8626413536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.8626413536 kJ/mol
Kinetic Energy: 25.17470718920231 kJ/mol
Temperature: 126.15922171485032 K
Total Energy: -2899517.6879341644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4972 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899540.118208967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.118208967 kJ/mol
Kinetic Energy: 22.39106410741806 kJ/mol
Temperature: 112.20941717132601 K
Total Energy: -2899517.7271448597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4974 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899538.174316216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.174316216 kJ/mol
Kinetic Energy: 20.34384237974882 kJ/mol
Temperature: 101.95007640126694 K
Total Energy: -2899517.830473836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4976 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899539.6204935485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.6204935485 kJ/mol
Kinetic Energy: 21.77367627620697 kJ/mol
Temperature: 109.1154718198894 K
Total Energy: -2899517.8468172722 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4978 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899543.072231745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.072231745 kJ/mol
Kinetic Energy: 25.158975519239902 kJ/mol
Temperature: 126.08038484005309 K
Total Energy: -2899517.9132562256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4980 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899544.743784641 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.743784641 kJ/mol
Kinetic Energy: 26.044161189347506 kJ/mol
Temperature: 130.51635838979954 K
Total Energy: -2899518.6996234516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4982 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899543.508154948 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.508154948 kJ/mol
Kinetic Energy: 24.71567702293396 kJ/mol
Temperature: 123.8588617509858 K
Total Energy: -2899518.792477925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4984 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899541.6212072955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.6212072955 kJ/mol
Kinetic Energy: 23.004660040140152 kJ/mol
Temperature: 115.28435999937285 K
Total Energy: -2899518.6165472553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4986 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899541.611767498 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.611767498 kJ/mol
Kinetic Energy: 22.508051738142967 kJ/mol
Temperature: 112.79568291541574 K
Total Energy: -2899519.1037157597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4988 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899543.319756378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.319756378 kJ/mol
Kinetic Energy: 24.31938960403204 kJ/mol
Temperature: 121.87292753660508 K
Total Energy: -2899519.000366774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4990 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899543.7695363355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.7695363355 kJ/mol
Kinetic Energy: 25.4171190187335 kJ/mol
Temperature: 127.37403178268083 K
Total Energy: -2899518.3524173168 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4992 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899540.6443800256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.6443800256 kJ/mol
Kinetic Energy: 23.671908855438232 kJ/mol
Temperature: 118.62817610001322 K
Total Energy: -2899516.97247117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4994 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899535.870564834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.870564834 kJ/mol
Kinetic Energy: 18.710895627737045 kJ/mol
Temperature: 93.76681175444084 K
Total Energy: -2899517.1596692065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4996 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899533.774088507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.774088507 kJ/mol
Kinetic Energy: 17.36428163945675 kJ/mol
Temperature: 87.01846026677629 K
Total Energy: -2899516.4098068676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4998 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899535.3645647573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3645647573 kJ/mol
Kinetic Energy: 18.429582253098488 kJ/mol
Temperature: 92.35705250140767 K
Total Energy: -2899516.934982504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5000 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899537.2362672607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2362672607 kJ/mol
Kinetic Energy: 20.15023974329233 kJ/mol
Temperature: 100.979866191721 K
Total Energy: -2899517.0860275174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5002 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899536.1607885156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1607885156 kJ/mol
Kinetic Energy: 18.974003478884697 kJ/mol
Temperature: 95.08533679143079 K
Total Energy: -2899517.1867850367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5004 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899533.444095461 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.444095461 kJ/mol
Kinetic Energy: 16.93803597986698 kJ/mol
Temperature: 84.88239487904289 K
Total Energy: -2899516.5060594813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5006 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899533.443856977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.443856977 kJ/mol
Kinetic Energy: 16.696808617562056 kJ/mol
Temperature: 83.67352058882797 K
Total Energy: -2899516.7470483594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5008 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899537.23195179 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.23195179 kJ/mol
Kinetic Energy: 20.90589675307274 kJ/mol
Temperature: 104.7667265321724 K
Total Energy: -2899516.326055037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5010 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899541.4017367177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.4017367177 kJ/mol
Kinetic Energy: 24.757200360298157 kJ/mol
Temperature: 124.06694964990353 K
Total Energy: -2899516.6445363574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5012 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899542.022439877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.022439877 kJ/mol
Kinetic Energy: 24.844495818018913 kJ/mol
Temperature: 124.50441757842887 K
Total Energy: -2899517.177944059 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5014 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899539.8527802723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8527802723 kJ/mol
Kinetic Energy: 22.41761653870344 kJ/mol
Temperature: 112.34248064810947 K
Total Energy: -2899517.4351637335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5016 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899539.0098502827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.0098502827 kJ/mol
Kinetic Energy: 21.22905597090721 kJ/mol
Temperature: 106.38618987311897 K
Total Energy: -2899517.780794312 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5018 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899541.2209828217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.2209828217 kJ/mol
Kinetic Energy: 23.3844248726964 kJ/mol
Temperature: 117.18749378162062 K
Total Energy: -2899517.836557949 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5020 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899544.0425149975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.0425149975 kJ/mol
Kinetic Energy: 26.20932822674513 kJ/mol
Temperature: 131.34406791326796 K
Total Energy: -2899517.833186771 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5022 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899544.257856791 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.257856791 kJ/mol
Kinetic Energy: 26.911512903869152 kJ/mol
Temperature: 134.86295977962723 K
Total Energy: -2899517.346343887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5024 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899541.314559629 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.314559629 kJ/mol
Kinetic Energy: 24.702280623838305 kJ/mol
Temperature: 123.79172773147219 K
Total Energy: -2899516.6122790053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5026 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899538.35199446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.35199446 kJ/mol
Kinetic Energy: 22.277576085180044 kJ/mol
Temperature: 111.64068918367154 K
Total Energy: -2899516.074418375 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5028 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899538.384372682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.384372682 kJ/mol
Kinetic Energy: 21.748471994884312 kJ/mol
Temperature: 108.98916439189625 K
Total Energy: -2899516.635900687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5030 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899540.1450109207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1450109207 kJ/mol
Kinetic Energy: 22.680512625724077 kJ/mol
Temperature: 113.65994446133818 K
Total Energy: -2899517.464498295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5032 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899540.1797230747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1797230747 kJ/mol
Kinetic Energy: 22.48623214662075 kJ/mol
Temperature: 112.68633734631376 K
Total Energy: -2899517.693490928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5034 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899536.9391889265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9391889265 kJ/mol
Kinetic Energy: 19.27572187781334 kJ/mol
Temperature: 96.59735272471698 K
Total Energy: -2899517.6634670487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5036 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899533.2615947444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2615947444 kJ/mol
Kinetic Energy: 15.908624783158302 kJ/mol
Temperature: 79.72365700673024 K
Total Energy: -2899517.3529699612 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5038 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899532.4537476473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4537476473 kJ/mol
Kinetic Energy: 15.284249499440193 kJ/mol
Temperature: 76.59469509826161 K
Total Energy: -2899517.169498148 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5040 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899534.4071939015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4071939015 kJ/mol
Kinetic Energy: 17.203387647867203 kJ/mol
Temperature: 86.21216446341381 K
Total Energy: -2899517.2038062536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5042 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899535.8382295365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8382295365 kJ/mol
Kinetic Energy: 18.639590471982956 kJ/mol
Temperature: 93.40947679572281 K
Total Energy: -2899517.1986390646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5044 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899534.673182691 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.673182691 kJ/mol
Kinetic Energy: 17.200193151831627 kJ/mol
Temperature: 86.19615573168993 K
Total Energy: -2899517.472989539 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5046 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899532.586563277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.586563277 kJ/mol
Kinetic Energy: 16.016794860363007 kJ/mol
Temperature: 80.2657349205037 K
Total Energy: -2899516.5697684167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5048 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899532.9799956405 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9799956405 kJ/mol
Kinetic Energy: 16.251505456864834 kJ/mol
Temperature: 81.44195142861861 K
Total Energy: -2899516.7284901836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5050 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899536.785698791 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.785698791 kJ/mol
Kinetic Energy: 19.612543538212776 kJ/mol
Temperature: 98.28528332161872 K
Total Energy: -2899517.173155253 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5052 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899540.3451578175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.3451578175 kJ/mol
Kinetic Energy: 23.34382939711213 kJ/mol
Temperature: 116.98405572109564 K
Total Energy: -2899517.0013284204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5054 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899540.706479604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.706479604 kJ/mol
Kinetic Energy: 23.696843031793833 kJ/mol
Temperature: 118.75312993798568 K
Total Energy: -2899517.009636572 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5056 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899538.643384951 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.643384951 kJ/mol
Kinetic Energy: 21.598988491110504 kJ/mol
Temperature: 108.24005051527483 K
Total Energy: -2899517.04439646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5058 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899537.543145762 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.543145762 kJ/mol
Kinetic Energy: 20.395758092403412 kJ/mol
Temperature: 102.21024411062899 K
Total Energy: -2899517.1473876694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5060 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899539.645831793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.645831793 kJ/mol
Kinetic Energy: 22.73927231132984 kJ/mol
Temperature: 113.95440970172884 K
Total Energy: -2899516.9065594818 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5062 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899542.5392523003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.5392523003 kJ/mol
Kinetic Energy: 24.96307995915413 kJ/mol
Temperature: 125.09868399197268 K
Total Energy: -2899517.576172341 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5064 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899542.8311990495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.8311990495 kJ/mol
Kinetic Energy: 24.922590155154467 kJ/mol
Temperature: 124.89577548854527 K
Total Energy: -2899517.9086088943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5066 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899540.448365013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.448365013 kJ/mol
Kinetic Energy: 21.74216979369521 kJ/mol
Temperature: 108.95758186777266 K
Total Energy: -2899518.7061952194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5068 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899539.000054473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.000054473 kJ/mol
Kinetic Energy: 19.98835489526391 kJ/mol
Temperature: 100.16860486179966 K
Total Energy: -2899519.011699578 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5070 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899540.910087879 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.910087879 kJ/mol
Kinetic Energy: 22.330490201711655 kJ/mol
Temperature: 111.90586024243245 K
Total Energy: -2899518.579597677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5072 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899544.101252804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.101252804 kJ/mol
Kinetic Energy: 25.640790335834026 kJ/mol
Temperature: 128.494926618647 K
Total Energy: -2899518.460462468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5074 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899544.7972393306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.7972393306 kJ/mol
Kinetic Energy: 27.10360497236252 kJ/mol
Temperature: 135.8256000072408 K
Total Energy: -2899517.6936343582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5076 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899542.5439913957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.5439913957 kJ/mol
Kinetic Energy: 25.11694473028183 kJ/mol
Temperature: 125.86975392454094 K
Total Energy: -2899517.4270466655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5078 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899540.4563263212 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4563263212 kJ/mol
Kinetic Energy: 23.270339727401733 kJ/mol
Temperature: 116.61577340245474 K
Total Energy: -2899517.185986594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5080 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899541.177931116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.177931116 kJ/mol
Kinetic Energy: 24.76128602027893 kJ/mol
Temperature: 124.08742431439484 K
Total Energy: -2899516.4166450957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5082 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899543.6188669223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.6188669223 kJ/mol
Kinetic Energy: 27.83718380331993 kJ/mol
Temperature: 139.50181890760487 K
Total Energy: -2899515.781683119 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5084 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899543.7695319084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.7695319084 kJ/mol
Kinetic Energy: 28.18426676094532 kJ/mol
Temperature: 141.24117243713823 K
Total Energy: -2899515.5852651475 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5086 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899540.3078928296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.3078928296 kJ/mol
Kinetic Energy: 25.183518953621387 kJ/mol
Temperature: 126.20338053396549 K
Total Energy: -2899515.124373876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5088 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899536.065359005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.065359005 kJ/mol
Kinetic Energy: 21.38093513995409 kJ/mol
Temperature: 107.14730926241897 K
Total Energy: -2899514.684423865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5090 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899535.081446099 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.081446099 kJ/mol
Kinetic Energy: 20.190211921930313 kJ/mol
Temperature: 101.18018069426176 K
Total Energy: -2899514.891234177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5092 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899537.001472544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.001472544 kJ/mol
Kinetic Energy: 21.268245600163937 kJ/mol
Temperature: 106.58258274828387 K
Total Energy: -2899515.7332269438 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5094 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899537.226229695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.226229695 kJ/mol
Kinetic Energy: 21.13884025812149 kJ/mol
Temperature: 105.93408752984409 K
Total Energy: -2899516.087389437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5096 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899534.21237829 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.21237829 kJ/mol
Kinetic Energy: 18.511555328965187 kJ/mol
Temperature: 92.76784812159866 K
Total Energy: -2899515.700822961 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5098 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899530.849521192 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.849521192 kJ/mol
Kinetic Energy: 15.95837464183569 kJ/mol
Temperature: 79.97297086782075 K
Total Energy: -2899514.89114655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5100 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899530.6936228047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6936228047 kJ/mol
Kinetic Energy: 15.63448790460825 kJ/mol
Temperature: 78.34986167392705 K
Total Energy: -2899515.0591349 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5102 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899533.9806096833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9806096833 kJ/mol
Kinetic Energy: 19.721046566963196 kJ/mol
Temperature: 98.82902977149712 K
Total Energy: -2899514.2595631164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5104 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899536.782801414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.782801414 kJ/mol
Kinetic Energy: 22.495575666427612 kJ/mol
Temperature: 112.73316097679542 K
Total Energy: -2899514.2872257475 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5106 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899536.172291855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.172291855 kJ/mol
Kinetic Energy: 21.688364624977112 kJ/mol
Temperature: 108.68794543630611 K
Total Energy: -2899514.48392723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5108 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899533.4752742145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4752742145 kJ/mol
Kinetic Energy: 18.472406193614006 kJ/mol
Temperature: 92.57165817549146 K
Total Energy: -2899515.002868021 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5110 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899533.1267801137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1267801137 kJ/mol
Kinetic Energy: 17.493618100881577 kJ/mol
Temperature: 87.66661030046198 K
Total Energy: -2899515.633162013 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5112 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899536.3193626087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3193626087 kJ/mol
Kinetic Energy: 21.366013698279858 kJ/mol
Temperature: 107.07253272363594 K
Total Energy: -2899514.9533489104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5114 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899539.10515958 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.10515958 kJ/mol
Kinetic Energy: 24.117030754685402 kJ/mol
Temperature: 120.8588368959944 K
Total Energy: -2899514.988128825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5116 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899538.301430893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.301430893 kJ/mol
Kinetic Energy: 22.728851422667503 kJ/mol
Temperature: 113.90218700085144 K
Total Energy: -2899515.5725794705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5118 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899535.3072069786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3072069786 kJ/mol
Kinetic Energy: 19.72316601872444 kJ/mol
Temperature: 98.83965108211063 K
Total Energy: -2899515.58404096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5120 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899533.712412092 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.712412092 kJ/mol
Kinetic Energy: 18.53915037214756 kJ/mol
Temperature: 92.90613648955907 K
Total Energy: -2899515.1732617198 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5122 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899535.1221651817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1221651817 kJ/mol
Kinetic Energy: 19.61143111437559 kJ/mol
Temperature: 98.27970857850606 K
Total Energy: -2899515.5107340673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5124 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899537.5319610946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5319610946 kJ/mol
Kinetic Energy: 21.964696042239666 kJ/mol
Temperature: 110.07273836657535 K
Total Energy: -2899515.5672650523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5126 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899537.5954886447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5954886447 kJ/mol
Kinetic Energy: 22.09058651328087 kJ/mol
Temperature: 110.70361934280716 K
Total Energy: -2899515.5049021314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5128 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899535.1954603395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1954603395 kJ/mol
Kinetic Energy: 19.623112827539444 kJ/mol
Temperature: 98.33824970988731 K
Total Energy: -2899515.572347512 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5130 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899533.4076961232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4076961232 kJ/mol
Kinetic Energy: 17.691146660596132 kJ/mol
Temperature: 88.65649467817312 K
Total Energy: -2899515.7165494626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5132 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899534.579325245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.579325245 kJ/mol
Kinetic Energy: 18.81068229675293 kJ/mol
Temperature: 94.26687749129123 K
Total Energy: -2899515.7686429485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5134 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899536.924091967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.924091967 kJ/mol
Kinetic Energy: 21.354845017194748 kJ/mol
Temperature: 107.01656257460148 K
Total Energy: -2899515.5692469496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5136 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899537.144344163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.144344163 kJ/mol
Kinetic Energy: 22.06925529241562 kJ/mol
Temperature: 110.59672116908216 K
Total Energy: -2899515.0750888707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5138 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899534.9543642257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9543642257 kJ/mol
Kinetic Energy: 20.022411540150642 kJ/mol
Temperature: 100.3392745653572 K
Total Energy: -2899514.9319526856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5140 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899532.9314898322 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9314898322 kJ/mol
Kinetic Energy: 19.274409979581833 kJ/mol
Temperature: 96.590778345972 K
Total Energy: -2899513.6570798527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5142 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899533.5837626834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5837626834 kJ/mol
Kinetic Energy: 19.334215253591537 kJ/mol
Temperature: 96.89048339385211 K
Total Energy: -2899514.24954743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5144 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899536.4059797083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4059797083 kJ/mol
Kinetic Energy: 22.126931309700012 kJ/mol
Temperature: 110.88575577026045 K
Total Energy: -2899514.2790483986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5146 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899538.13311811 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.13311811 kJ/mol
Kinetic Energy: 23.637409940361977 kJ/mol
Temperature: 118.45529002656988 K
Total Energy: -2899514.4957081694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5148 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899537.1320792185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1320792185 kJ/mol
Kinetic Energy: 22.77431321144104 kJ/mol
Temperature: 114.13001185086178 K
Total Energy: -2899514.357766007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5150 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899535.6346341115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6346341115 kJ/mol
Kinetic Energy: 20.551184557378292 kJ/mol
Temperature: 102.98914023473293 K
Total Energy: -2899515.083449554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5152 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899536.5250065946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5250065946 kJ/mol
Kinetic Energy: 21.120270162820816 kJ/mol
Temperature: 105.84102631754493 K
Total Energy: -2899515.404736432 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5154 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899539.2342717084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.2342717084 kJ/mol
Kinetic Energy: 24.735112845897675 kJ/mol
Temperature: 123.95626142598744 K
Total Energy: -2899514.4991588625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5156 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899540.886065571 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.886065571 kJ/mol
Kinetic Energy: 26.935994364321232 kJ/mol
Temperature: 134.9856449006046 K
Total Energy: -2899513.950071207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5158 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899540.0215541706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.0215541706 kJ/mol
Kinetic Energy: 26.015622854232788 kJ/mol
Temperature: 130.37334285758098 K
Total Energy: -2899514.0059313164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5160 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899538.1010425244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1010425244 kJ/mol
Kinetic Energy: 24.87337653338909 kJ/mol
Temperature: 124.64914889729928 K
Total Energy: -2899513.227665991 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5162 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899537.6233926285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6233926285 kJ/mol
Kinetic Energy: 25.09725108742714 kJ/mol
Temperature: 125.77106222431162 K
Total Energy: -2899512.526141541 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5164 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899539.311852379 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.311852379 kJ/mol
Kinetic Energy: 26.920478627085686 kJ/mol
Temperature: 134.90789013987364 K
Total Energy: -2899512.3913737517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5166 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899540.9663103647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.9663103647 kJ/mol
Kinetic Energy: 28.83656333014369 kJ/mol
Temperature: 144.51005762729565 K
Total Energy: -2899512.1297470345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5168 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899540.093068343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.093068343 kJ/mol
Kinetic Energy: 27.679628536105156 kJ/mol
Temperature: 138.71225461438377 K
Total Energy: -2899512.413439807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5170 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899537.595592867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.595592867 kJ/mol
Kinetic Energy: 24.682920664548874 kJ/mol
Temperature: 123.69470823575256 K
Total Energy: -2899512.9126722026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5172 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899536.535798264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.535798264 kJ/mol
Kinetic Energy: 23.931345239281654 kJ/mol
Temperature: 119.9283021362056 K
Total Energy: -2899512.604453025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5174 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899537.8964139195 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8964139195 kJ/mol
Kinetic Energy: 25.399844266474247 kJ/mol
Temperature: 127.28746198530582 K
Total Energy: -2899512.496569653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5176 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899539.5573507342 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5573507342 kJ/mol
Kinetic Energy: 26.916243687272072 kJ/mol
Temperature: 134.88666738217165 K
Total Energy: -2899512.641107047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5178 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899539.004731892 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.004731892 kJ/mol
Kinetic Energy: 26.921289399266243 kJ/mol
Temperature: 134.91195320152192 K
Total Energy: -2899512.083442493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5180 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899536.483907448 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.483907448 kJ/mol
Kinetic Energy: 23.7101510502398 kJ/mol
Temperature: 118.81982105129603 K
Total Energy: -2899512.773756398 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5182 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899534.7924997434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7924997434 kJ/mol
Kinetic Energy: 21.56032821536064 kJ/mol
Temperature: 108.04631041481495 K
Total Energy: -2899513.232171528 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5184 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899535.687646035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.687646035 kJ/mol
Kinetic Energy: 23.018543869256973 kJ/mol
Temperature: 115.35393670040997 K
Total Energy: -2899512.669102166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5186 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899537.4285366316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4285366316 kJ/mol
Kinetic Energy: 24.143673822283745 kJ/mol
Temperature: 120.99235458289503 K
Total Energy: -2899513.2848628093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5188 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899537.1858622045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1858622045 kJ/mol
Kinetic Energy: 23.88403056561947 kJ/mol
Temperature: 119.69119183497939 K
Total Energy: -2899513.301831639 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5190 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899534.9275568705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9275568705 kJ/mol
Kinetic Energy: 21.480617504566908 kJ/mol
Temperature: 107.64685229359445 K
Total Energy: -2899513.446939366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5192 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899533.4863715693 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4863715693 kJ/mol
Kinetic Energy: 19.747882217168808 kJ/mol
Temperature: 98.96351255688595 K
Total Energy: -2899513.738489352 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5194 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899534.8823299804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8823299804 kJ/mol
Kinetic Energy: 21.720389932394028 kJ/mol
Temperature: 108.84843540063943 K
Total Energy: -2899513.161940048 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5196 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899537.4864101773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4864101773 kJ/mol
Kinetic Energy: 23.446941554546356 kJ/mol
Temperature: 117.50078663810191 K
Total Energy: -2899514.0394686228 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5198 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899538.3026691377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.3026691377 kJ/mol
Kinetic Energy: 24.175258085131645 kJ/mol
Temperature: 121.1506343193536 K
Total Energy: -2899514.1274110526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5200 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899537.29751642 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.29751642 kJ/mol
Kinetic Energy: 23.12727490067482 kJ/mol
Temperature: 115.89882575102868 K
Total Energy: -2899514.1702415193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5202 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899536.7233416857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7233416857 kJ/mol
Kinetic Energy: 22.939581498503685 kJ/mol
Temperature: 114.95822877164935 K
Total Energy: -2899513.783760187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5204 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899538.3919055434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.3919055434 kJ/mol
Kinetic Energy: 24.82519644498825 kJ/mol
Temperature: 124.40770170154362 K
Total Energy: -2899513.5667090984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5206 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899541.3820799617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.3820799617 kJ/mol
Kinetic Energy: 28.351079180836678 kJ/mol
Temperature: 142.07712754508447 K
Total Energy: -2899513.031000781 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5208 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899543.0971109224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.0971109224 kJ/mol
Kinetic Energy: 30.307080797851086 kJ/mol
Temperature: 151.87933258448876 K
Total Energy: -2899512.7900301246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5210 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899541.8758276063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.8758276063 kJ/mol
Kinetic Energy: 29.230246260762215 kJ/mol
Temperature: 146.48293984419615 K
Total Energy: -2899512.6455813455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5212 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899539.3217715966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.3217715966 kJ/mol
Kinetic Energy: 26.923936128616333 kJ/mol
Temperature: 134.9252168836926 K
Total Energy: -2899512.397835468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5214 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899538.0760148084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0760148084 kJ/mol
Kinetic Energy: 25.8058839738369 kJ/mol
Temperature: 129.32226831219606 K
Total Energy: -2899512.2701308345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5216 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899538.525641714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.525641714 kJ/mol
Kinetic Energy: 26.630755931138992 kJ/mol
Temperature: 133.45598885025547 K
Total Energy: -2899511.894885783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5218 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899538.4205892594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4205892594 kJ/mol
Kinetic Energy: 26.33966638147831 kJ/mol
Temperature: 131.99723778083808 K
Total Energy: -2899512.080922878 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5220 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899536.0595766054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0595766054 kJ/mol
Kinetic Energy: 24.999625459313393 kJ/mol
Temperature: 125.28182621573805 K
Total Energy: -2899511.059951146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5222 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899532.8839561823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8839561823 kJ/mol
Kinetic Energy: 22.337170585989952 kJ/mol
Temperature: 111.93933797367167 K
Total Energy: -2899510.5467855963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5224 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899531.546585899 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.546585899 kJ/mol
Kinetic Energy: 21.637494526803493 kJ/mol
Temperature: 108.43301766511462 K
Total Energy: -2899509.909091372 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5226 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899532.7540574884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7540574884 kJ/mol
Kinetic Energy: 23.746034294366837 kJ/mol
Temperature: 118.99964447953485 K
Total Energy: -2899509.008023194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5228 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899534.5291776573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5291776573 kJ/mol
Kinetic Energy: 24.94926057010889 kJ/mol
Temperature: 125.02943022256757 K
Total Energy: -2899509.579917087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5230 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899534.809492458 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.809492458 kJ/mol
Kinetic Energy: 25.294945254921913 kJ/mol
Temperature: 126.76177652026193 K
Total Energy: -2899509.514547203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5232 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899533.2304322678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2304322678 kJ/mol
Kinetic Energy: 24.842721194028854 kJ/mol
Temperature: 124.49552431982055 K
Total Energy: -2899508.3877110737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5234 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899532.0278714453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0278714453 kJ/mol
Kinetic Energy: 23.468743443489075 kJ/mol
Temperature: 117.61004349341528 K
Total Energy: -2899508.559128002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5236 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899533.0569935227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0569935227 kJ/mol
Kinetic Energy: 24.715454578399658 kJ/mol
Temperature: 123.85774700398551 K
Total Energy: -2899508.3415389443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5238 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899534.5339465705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5339465705 kJ/mol
Kinetic Energy: 26.094431072473526 kJ/mol
Temperature: 130.7682782744366 K
Total Energy: -2899508.439515498 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5240 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899534.064349905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.064349905 kJ/mol
Kinetic Energy: 25.217332929372787 kJ/mol
Temperature: 126.37283413800627 K
Total Energy: -2899508.8470169757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5242 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899531.725643282 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.725643282 kJ/mol
Kinetic Energy: 23.016166269779205 kJ/mol
Temperature: 115.34202172172083 K
Total Energy: -2899508.709477012 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5244 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899529.8480878426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8480878426 kJ/mol
Kinetic Energy: 20.75557467341423 kJ/mol
Temperature: 104.01341025986203 K
Total Energy: -2899509.092513169 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5246 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899530.409469494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.409469494 kJ/mol
Kinetic Energy: 21.80283410847187 kJ/mol
Temperature: 109.26159186799107 K
Total Energy: -2899508.6066353857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5248 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899532.5965429996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5965429996 kJ/mol
Kinetic Energy: 24.092998571693897 kJ/mol
Temperature: 120.73840326077747 K
Total Energy: -2899508.503544428 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5250 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899533.9802557626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9802557626 kJ/mol
Kinetic Energy: 25.123462460935116 kJ/mol
Temperature: 125.90241654184115 K
Total Energy: -2899508.8567933016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5252 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899533.2601217856 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2601217856 kJ/mol
Kinetic Energy: 23.511726738885045 kJ/mol
Temperature: 117.82544775028072 K
Total Energy: -2899509.7483950467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5254 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899531.9588005086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9588005086 kJ/mol
Kinetic Energy: 22.58049633447081 kJ/mol
Temperature: 113.15872800751862 K
Total Energy: -2899509.378304174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5256 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899532.926688349 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.926688349 kJ/mol
Kinetic Energy: 22.85734992288053 kJ/mol
Temperature: 114.54613771918807 K
Total Energy: -2899510.069338426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5258 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899536.1170382462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1170382462 kJ/mol
Kinetic Energy: 26.044180516153574 kJ/mol
Temperature: 130.51645524315293 K
Total Energy: -2899510.07285773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5260 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899538.3695193003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.3695193003 kJ/mol
Kinetic Energy: 28.382407017052174 kJ/mol
Temperature: 142.23412223841908 K
Total Energy: -2899509.9871122832 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5262 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899538.0169159495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0169159495 kJ/mol
Kinetic Energy: 27.766495436429977 kJ/mol
Temperature: 139.14757489260577 K
Total Energy: -2899510.250420513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5264 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899536.692255548 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.692255548 kJ/mol
Kinetic Energy: 25.84707298874855 kJ/mol
Temperature: 129.52868080491749 K
Total Energy: -2899510.8451825595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5266 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899536.9160112883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9160112883 kJ/mol
Kinetic Energy: 26.045522838830948 kJ/mol
Temperature: 130.52318208938772 K
Total Energy: -2899510.8704884495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5268 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899538.9649863224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9649863224 kJ/mol
Kinetic Energy: 28.830478727817535 kJ/mol
Temperature: 144.4795655668263 K
Total Energy: -2899510.1345075946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.2775339604897563 kJ/mol
Step: 5270 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899540.712183445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.712183445 kJ/mol
Kinetic Energy: 30.73320981860161 kJ/mol
Temperature: 154.0148134543936 K
Total Energy: -2899509.9789736266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5272 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899539.9711032943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.9711032943 kJ/mol
Kinetic Energy: 30.344816356897354 kJ/mol
Temperature: 152.06843860762828 K
Total Energy: -2899509.6262869374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5274 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899537.0542105446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0542105446 kJ/mol
Kinetic Energy: 27.796912506222725 kJ/mol
Temperature: 139.3000054183338 K
Total Energy: -2899509.2572980383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5276 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899534.9316950277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9316950277 kJ/mol
Kinetic Energy: 25.23251225054264 kJ/mol
Temperature: 126.4489030007166 K
Total Energy: -2899509.699182777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5278 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899535.395006154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.395006154 kJ/mol
Kinetic Energy: 24.487549021840096 kJ/mol
Temperature: 122.71563292003793 K
Total Energy: -2899510.9074571324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5280 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899536.0738431117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0738431117 kJ/mol
Kinetic Energy: 25.272653244435787 kJ/mol
Temperature: 126.65006349527012 K
Total Energy: -2899510.8011898673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5282 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899534.256323027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.256323027 kJ/mol
Kinetic Energy: 23.87306135892868 kJ/mol
Temperature: 119.63622132157724 K
Total Energy: -2899510.383261668 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5284 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899531.0934193805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0934193805 kJ/mol
Kinetic Energy: 21.478758990764618 kJ/mol
Temperature: 107.63753863393275 K
Total Energy: -2899509.6146603897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5286 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899529.5099692396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5099692396 kJ/mol
Kinetic Energy: 20.419945880770683 kJ/mol
Temperature: 102.33145753855428 K
Total Energy: -2899509.090023359 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5288 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899531.126920041 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.126920041 kJ/mol
Kinetic Energy: 22.08086208999157 kJ/mol
Temperature: 110.65488687237232 K
Total Energy: -2899509.046057951 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5290 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899534.366560908 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.366560908 kJ/mol
Kinetic Energy: 25.12852743268013 kJ/mol
Temperature: 125.92779887850773 K
Total Energy: -2899509.2380334754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5292 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899536.2053262354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2053262354 kJ/mol
Kinetic Energy: 26.642192162573338 kJ/mol
Temperature: 133.51329978723138 K
Total Energy: -2899509.563134073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5294 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899535.772967091 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.772967091 kJ/mol
Kinetic Energy: 26.09620000422001 kJ/mol
Temperature: 130.77714300723073 K
Total Energy: -2899509.6767670866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5296 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899535.718389115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.718389115 kJ/mol
Kinetic Energy: 25.992837622761726 kJ/mol
Temperature: 130.2591581305302 K
Total Energy: -2899509.725551492 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5298 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899538.163573564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.163573564 kJ/mol
Kinetic Energy: 28.097745671868324 kJ/mol
Temperature: 140.80758513946523 K
Total Energy: -2899510.065827892 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5300 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899541.1407713504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.1407713504 kJ/mol
Kinetic Energy: 30.777155056595802 kJ/mol
Temperature: 154.23503834049671 K
Total Energy: -2899510.3636162938 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5302 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899542.0285467138 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.0285467138 kJ/mol
Kinetic Energy: 30.324791580438614 kJ/mol
Temperature: 151.96808748163258 K
Total Energy: -2899511.7037551333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5304 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899540.5186270736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.5186270736 kJ/mol
Kinetic Energy: 28.60450628399849 kJ/mol
Temperature: 143.34713898378976 K
Total Energy: -2899511.9141207896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5306 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899538.096032391 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.096032391 kJ/mol
Kinetic Energy: 25.369931370019913 kJ/mol
Temperature: 127.13755804769282 K
Total Energy: -2899512.726101021 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5308 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899536.8315167227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8315167227 kJ/mol
Kinetic Energy: 24.842388063669205 kJ/mol
Temperature: 124.49385488761673 K
Total Energy: -2899511.989128659 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5310 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899536.8184999814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8184999814 kJ/mol
Kinetic Energy: 24.24804773926735 kJ/mol
Temperature: 121.51540861625554 K
Total Energy: -2899512.570452242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5312 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899536.1670871214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1670871214 kJ/mol
Kinetic Energy: 23.369636714458466 kJ/mol
Temperature: 117.11338517253641 K
Total Energy: -2899512.797450407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5314 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899533.5894264802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5894264802 kJ/mol
Kinetic Energy: 20.498812347650528 kJ/mol
Temperature: 102.72668485961836 K
Total Energy: -2899513.0906141326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5316 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899530.7163827824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7163827824 kJ/mol
Kinetic Energy: 17.481404796242714 kJ/mol
Temperature: 87.60540517913822 K
Total Energy: -2899513.234977986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5318 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899529.8181602447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8181602447 kJ/mol
Kinetic Energy: 16.304697796702385 kJ/mol
Temperature: 81.70851676122258 K
Total Energy: -2899513.513462448 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5320 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899530.7687834376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7687834376 kJ/mol
Kinetic Energy: 17.015778176486492 kJ/mol
Temperature: 85.27198809044386 K
Total Energy: -2899513.753005261 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5322 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899531.438854508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.438854508 kJ/mol
Kinetic Energy: 17.79153960943222 kJ/mol
Temperature: 89.1595986942648 K
Total Energy: -2899513.6473148987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5324 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899531.0204477124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0204477124 kJ/mol
Kinetic Energy: 17.529849514365196 kJ/mol
Temperature: 87.84817852655372 K
Total Energy: -2899513.490598198 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5326 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899530.273251262 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.273251262 kJ/mol
Kinetic Energy: 16.286699637770653 kJ/mol
Temperature: 81.61832172117455 K
Total Energy: -2899513.9865516243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5328 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899530.4920404446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4920404446 kJ/mol
Kinetic Energy: 16.60558320581913 kJ/mol
Temperature: 83.2163582925753 K
Total Energy: -2899513.886457239 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5330 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899532.18628524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.18628524 kJ/mol
Kinetic Energy: 18.007035709917545 kJ/mol
Temperature: 90.23952467376039 K
Total Energy: -2899514.17924953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5332 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899534.238444342 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.238444342 kJ/mol
Kinetic Energy: 19.808601334691048 kJ/mol
Temperature: 99.26779719274077 K
Total Energy: -2899514.429843007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5334 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899534.863538983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.863538983 kJ/mol
Kinetic Energy: 20.315391913056374 kJ/mol
Temperature: 101.80750120830172 K
Total Energy: -2899514.5481470698 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5336 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899534.0242135464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0242135464 kJ/mol
Kinetic Energy: 19.421602472662926 kJ/mol
Temperature: 97.32841117045005 K
Total Energy: -2899514.6026110738 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5338 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899534.0229221806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0229221806 kJ/mol
Kinetic Energy: 18.997838355600834 kJ/mol
Temperature: 95.20478165621425 K
Total Energy: -2899515.025083825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5340 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899536.017427421 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.017427421 kJ/mol
Kinetic Energy: 21.389043778181076 kJ/mol
Temperature: 107.18794447140853 K
Total Energy: -2899514.628383643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5342 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899538.1710409713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1710409713 kJ/mol
Kinetic Energy: 23.818137854337692 kJ/mol
Temperature: 119.36098051972898 K
Total Energy: -2899514.352903117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5344 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899538.7893453036 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7893453036 kJ/mol
Kinetic Energy: 24.696178019046783 kJ/mol
Temperature: 123.76114545438172 K
Total Energy: -2899514.0931672845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5346 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 67.74510000646114 kJ/mol
Temperature: 339.49428001591986 K
Total Energy: -2899483.2444155607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5348 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899546.719442757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.719442757 kJ/mol
Kinetic Energy: 59.77307832241058 kJ/mol
Temperature: 299.5437040829015 K
Total Energy: -2899486.9463644344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5350 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899536.4579334073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4579334073 kJ/mol
Kinetic Energy: 50.50578385591507 kJ/mol
Temperature: 253.10206531790823 K
Total Energy: -2899485.9521495514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5352 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899525.572283982 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.572283982 kJ/mol
Kinetic Energy: 39.84159326553345 kJ/mol
Temperature: 199.66009377917172 K
Total Energy: -2899485.7306907163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5354 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899518.2487435876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.2487435876 kJ/mol
Kinetic Energy: 32.98001928627491 kJ/mol
Temperature: 165.27435787145032 K
Total Energy: -2899485.2687243014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5356 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899515.4819716495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.4819716495 kJ/mol
Kinetic Energy: 30.416797019541264 kJ/mol
Temperature: 152.42915876653325 K
Total Energy: -2899485.06517463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5358 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899514.5519080795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.5519080795 kJ/mol
Kinetic Energy: 30.181992530822754 kJ/mol
Temperature: 151.25247173183413 K
Total Energy: -2899484.3699155487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5360 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899512.920170184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.920170184 kJ/mol
Kinetic Energy: 29.79394569993019 kJ/mol
Temperature: 149.30783397273768 K
Total Energy: -2899483.1262244843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5362 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899512.6899362644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.6899362644 kJ/mol
Kinetic Energy: 29.90795822441578 kJ/mol
Temperature: 149.879190423748 K
Total Energy: -2899482.78197804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5364 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899518.3480407777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.3480407777 kJ/mol
Kinetic Energy: 35.97241969406605 kJ/mol
Temperature: 180.2703180496109 K
Total Energy: -2899482.3756210837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5366 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899527.3314658464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3314658464 kJ/mol
Kinetic Energy: 44.78352190554142 kJ/mol
Temperature: 224.42581861195734 K
Total Energy: -2899482.547943941 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5368 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899531.9960029763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9960029763 kJ/mol
Kinetic Energy: 49.05427458882332 kJ/mol
Temperature: 245.82804707126382 K
Total Energy: -2899482.9417283875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5370 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899529.6709210468 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6709210468 kJ/mol
Kinetic Energy: 48.21826136112213 kJ/mol
Temperature: 241.63849374865995 K
Total Energy: -2899481.4526596856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5372 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899523.8087466746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8087466746 kJ/mol
Kinetic Energy: 42.39041844010353 kJ/mol
Temperature: 212.43314404324386 K
Total Energy: -2899481.4183282345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5374 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899519.143631148 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.143631148 kJ/mol
Kinetic Energy: 38.070960238575935 kJ/mol
Temperature: 190.78683527631293 K
Total Energy: -2899481.0726709096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5376 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899517.347455178 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.347455178 kJ/mol
Kinetic Energy: 35.7240686416626 kJ/mol
Temperature: 179.02574446836496 K
Total Energy: -2899481.6233865363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5378 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899516.4177494016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.4177494016 kJ/mol
Kinetic Energy: 34.091637313365936 kJ/mol
Temperature: 170.8450627892081 K
Total Energy: -2899482.3261120883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5380 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899513.7292287257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.7292287257 kJ/mol
Kinetic Energy: 31.552199065685272 kJ/mol
Temperature: 158.11905368361948 K
Total Energy: -2899482.17702966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5382 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899511.0918138563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.0918138563 kJ/mol
Kinetic Energy: 29.20168361067772 kJ/mol
Temperature: 146.33980246119935 K
Total Energy: -2899481.8901302456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5384 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899514.3055968685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.3055968685 kJ/mol
Kinetic Energy: 32.28632214665413 kJ/mol
Temperature: 161.7980000102589 K
Total Energy: -2899482.019274722 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5386 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899522.339605585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.339605585 kJ/mol
Kinetic Energy: 40.50888766348362 kJ/mol
Temperature: 203.00413831035027 K
Total Energy: -2899481.8307179217 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5388 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899528.2416297807 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2416297807 kJ/mol
Kinetic Energy: 46.50937478244305 kJ/mol
Temperature: 233.0746681937166 K
Total Energy: -2899481.7322549983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5390 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899527.8369435947 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8369435947 kJ/mol
Kinetic Energy: 46.3328951895237 kJ/mol
Temperature: 232.1902675163253 K
Total Energy: -2899481.504048405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5392 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899523.4502869006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4502869006 kJ/mol
Kinetic Energy: 41.34495418518782 kJ/mol
Temperature: 207.19395870775628 K
Total Energy: -2899482.1053327154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5394 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899519.7055595214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7055595214 kJ/mol
Kinetic Energy: 37.464805617928505 kJ/mol
Temperature: 187.74918345359225 K
Total Energy: -2899482.2407539035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5396 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899518.4985397365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4985397365 kJ/mol
Kinetic Energy: 36.54006829112768 kJ/mol
Temperature: 183.11500278316515 K
Total Energy: -2899481.9584714454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5398 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899518.6995557942 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6995557942 kJ/mol
Kinetic Energy: 36.69387621060014 kJ/mol
Temperature: 183.88578781229742 K
Total Energy: -2899482.0056795836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5400 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899516.6980427234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6980427234 kJ/mol
Kinetic Energy: 35.18842126429081 kJ/mol
Temperature: 176.3414289871581 K
Total Energy: -2899481.509621459 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5402 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899512.1596554653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.1596554653 kJ/mol
Kinetic Energy: 31.402836211025715 kJ/mol
Temperature: 157.37054442171075 K
Total Energy: -2899480.7568192543 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5404 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899510.605214663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.605214663 kJ/mol
Kinetic Energy: 30.34469085931778 kJ/mol
Temperature: 152.06780969556797 K
Total Energy: -2899480.2605238035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5406 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899516.612365246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.612365246 kJ/mol
Kinetic Energy: 36.43959617614746 kJ/mol
Temperature: 182.61150203796538 K
Total Energy: -2899480.1727690697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5408 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899525.7666484653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7666484653 kJ/mol
Kinetic Energy: 45.42481815814972 kJ/mol
Temperature: 227.63957738617714 K
Total Energy: -2899480.341830307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5410 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899531.148148873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.148148873 kJ/mol
Kinetic Energy: 49.442192018032074 kJ/mol
Temperature: 247.77203635347453 K
Total Energy: -2899481.705956855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5412 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899531.4560452094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4560452094 kJ/mol
Kinetic Energy: 49.205724477767944 kJ/mol
Temperature: 246.58701518852754 K
Total Energy: -2899482.2503207317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5414 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899530.17453691 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.17453691 kJ/mol
Kinetic Energy: 48.118053898215294 kJ/mol
Temperature: 241.13631926713236 K
Total Energy: -2899482.0564830117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5416 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899530.650257235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.650257235 kJ/mol
Kinetic Energy: 48.49665552377701 kJ/mol
Temperature: 243.03362381418702 K
Total Energy: -2899482.153601711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5418 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899532.786172194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.786172194 kJ/mol
Kinetic Energy: 51.364568531513214 kJ/mol
Temperature: 257.4057342932746 K
Total Energy: -2899481.4216036624 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5420 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899532.6974813193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6974813193 kJ/mol
Kinetic Energy: 51.45840358734131 kJ/mol
Temperature: 257.875974424525 K
Total Energy: -2899481.239077732 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5422 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899527.1436258764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1436258764 kJ/mol
Kinetic Energy: 46.39528053998947 kJ/mol
Temperature: 232.50290222552047 K
Total Energy: -2899480.7483453364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5424 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899518.8951298525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8951298525 kJ/mol
Kinetic Energy: 37.56051303446293 kJ/mol
Temperature: 188.228806636161 K
Total Energy: -2899481.334616818 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5426 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899515.1162152016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.1162152016 kJ/mol
Kinetic Energy: 33.48255921527743 kJ/mol
Temperature: 167.7927604032894 K
Total Energy: -2899481.6336559863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5428 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899517.256646731 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.256646731 kJ/mol
Kinetic Energy: 36.219579830765724 kJ/mol
Temperature: 181.50892353767557 K
Total Energy: -2899481.0370669 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5430 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899519.745085811 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.745085811 kJ/mol
Kinetic Energy: 39.057118117809296 kJ/mol
Temperature: 195.72881571711864 K
Total Energy: -2899480.687967693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5432 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899519.1874734224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1874734224 kJ/mol
Kinetic Energy: 39.082601860165596 kJ/mol
Temperature: 195.8565236216392 K
Total Energy: -2899480.104871562 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5434 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899517.6235418394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6235418394 kJ/mol
Kinetic Energy: 36.44929309934378 kJ/mol
Temperature: 182.66009669586077 K
Total Energy: -2899481.17424874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5436 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899518.6749933916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6749933916 kJ/mol
Kinetic Energy: 37.28095984458923 kJ/mol
Temperature: 186.82786828175202 K
Total Energy: -2899481.394033547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5438 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899522.8824373106 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8824373106 kJ/mol
Kinetic Energy: 41.660791754722595 kJ/mol
Temperature: 208.77673072021122 K
Total Energy: -2899481.221645556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5440 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899526.4198719314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4198719314 kJ/mol
Kinetic Energy: 44.531409323215485 kJ/mol
Temperature: 223.16239469478055 K
Total Energy: -2899481.888462608 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5442 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899525.118653885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.118653885 kJ/mol
Kinetic Energy: 43.896436512470245 kJ/mol
Temperature: 219.98032488909598 K
Total Energy: -2899481.2222173726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5444 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899519.0708401194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0708401194 kJ/mol
Kinetic Energy: 38.085500091314316 kJ/mol
Temperature: 190.85969954009707 K
Total Energy: -2899480.985340028 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5446 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899513.2609714232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.2609714232 kJ/mol
Kinetic Energy: 32.86346980929375 kJ/mol
Temperature: 164.69028786830356 K
Total Energy: -2899480.397501614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5448 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899511.303338384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.303338384 kJ/mol
Kinetic Energy: 30.997106164693832 kJ/mol
Temperature: 155.337289914047 K
Total Energy: -2899480.306232219 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5450 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899511.029763894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.029763894 kJ/mol
Kinetic Energy: 30.798391848802567 kJ/mol
Temperature: 154.3414632993409 K
Total Energy: -2899480.2313720454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5452 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899509.6158202807 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.6158202807 kJ/mol
Kinetic Energy: 29.234228909015656 kJ/mol
Temperature: 146.50289828106068 K
Total Energy: -2899480.3815913717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5454 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899507.906659073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.906659073 kJ/mol
Kinetic Energy: 27.47201630473137 kJ/mol
Temperature: 137.67183744759205 K
Total Energy: -2899480.4346427685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5456 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899508.799802856 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.799802856 kJ/mol
Kinetic Energy: 28.006079256534576 kJ/mol
Temperature: 140.3482128206938 K
Total Energy: -2899480.7937235995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5458 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899513.3767633857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.3767633857 kJ/mol
Kinetic Energy: 33.46370556950569 kJ/mol
Temperature: 167.69827822086822 K
Total Energy: -2899479.913057816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5460 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899519.7490462544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7490462544 kJ/mol
Kinetic Energy: 39.27419996261597 kJ/mol
Temperature: 196.81668841344853 K
Total Energy: -2899480.474846292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5462 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899523.3352679624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3352679624 kJ/mol
Kinetic Energy: 42.52017757296562 kJ/mol
Temperature: 213.0834122306449 K
Total Energy: -2899480.8150903895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5464 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899522.1932960297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1932960297 kJ/mol
Kinetic Energy: 40.241491332650185 kJ/mol
Temperature: 201.66412220872022 K
Total Energy: -2899481.951804697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5466 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899520.169869078 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.169869078 kJ/mol
Kinetic Energy: 38.05902171134949 kJ/mol
Temperature: 190.72700716026017 K
Total Energy: -2899482.1108473665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5468 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899520.984772073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.984772073 kJ/mol
Kinetic Energy: 38.69701635837555 kJ/mol
Temperature: 193.92422043953005 K
Total Energy: -2899482.2877557147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5470 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899522.529023838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.529023838 kJ/mol
Kinetic Energy: 41.13929137587547 kJ/mol
Temperature: 206.16331077356048 K
Total Energy: -2899481.3897324624 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5472 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899521.7339214603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7339214603 kJ/mol
Kinetic Energy: 40.98835417628288 kJ/mol
Temperature: 205.40691192112072 K
Total Energy: -2899480.745567284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5474 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899519.662485878 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.662485878 kJ/mol
Kinetic Energy: 39.18325188755989 kJ/mol
Temperature: 196.360915947882 K
Total Energy: -2899480.4792339904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5476 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899519.580525376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.580525376 kJ/mol
Kinetic Energy: 37.93063858151436 kJ/mol
Temperature: 190.0836346030507 K
Total Energy: -2899481.6498867944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5478 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899523.3613157254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3613157254 kJ/mol
Kinetic Energy: 41.26816263794899 kJ/mol
Temperature: 206.80912953134842 K
Total Energy: -2899482.0931530874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5480 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899529.087422879 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.087422879 kJ/mol
Kinetic Energy: 46.22011333703995 kJ/mol
Temperature: 231.62507839114605 K
Total Energy: -2899482.867309542 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5482 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899532.6239082846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6239082846 kJ/mol
Kinetic Energy: 49.833813548088074 kJ/mol
Temperature: 249.73458817452746 K
Total Energy: -2899482.7900947365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5484 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899531.8642443265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8642443265 kJ/mol
Kinetic Energy: 48.30166006088257 kJ/mol
Temperature: 242.05643366648033 K
Total Energy: -2899483.5625842656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5486 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899529.648439743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.648439743 kJ/mol
Kinetic Energy: 45.51203763484955 kJ/mol
Temperature: 228.0766645473556 K
Total Energy: -2899484.1364021082 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5488 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899529.414200145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.414200145 kJ/mol
Kinetic Energy: 44.815265417099 kJ/mol
Temperature: 224.58489639913884 K
Total Energy: -2899484.5989347277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5490 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899529.644160617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.644160617 kJ/mol
Kinetic Energy: 44.66979160904884 kJ/mol
Temperature: 223.8558765036711 K
Total Energy: -2899484.974369008 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5492 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899526.6143694753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6143694753 kJ/mol
Kinetic Energy: 41.92151774466038 kJ/mol
Temperature: 210.08331942148885 K
Total Energy: -2899484.6928517306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5494 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899520.08906946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.08906946 kJ/mol
Kinetic Energy: 35.581813633441925 kJ/mol
Temperature: 178.3128550993932 K
Total Energy: -2899484.5072558266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5496 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899514.3459816724 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.3459816724 kJ/mol
Kinetic Energy: 29.87124040722847 kJ/mol
Temperature: 149.69518465936693 K
Total Energy: -2899484.474741265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5498 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899513.1636136114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.1636136114 kJ/mol
Kinetic Energy: 28.191551327705383 kJ/mol
Temperature: 141.27767793712567 K
Total Energy: -2899484.9720622837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5500 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899516.29874663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.29874663 kJ/mol
Kinetic Energy: 31.314542770385742 kJ/mol
Temperature: 156.92807525335266 K
Total Energy: -2899484.9842038597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5502 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899550.989515567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.989515567 kJ/mol
Kinetic Energy: 63.02006530761719 kJ/mol
Temperature: 315.8154862288965 K
Total Energy: -2899487.9694502596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5504 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899548.6998143345 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899548.6998143345 kJ/mol
Kinetic Energy: 59.38350173830986 kJ/mol
Temperature: 297.5914001979309 K
Total Energy: -2899489.316312596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5506 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899542.5477957483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.5477957483 kJ/mol
Kinetic Energy: 54.09238404035568 kJ/mol
Temperature: 271.0757674337144 K
Total Energy: -2899488.455411708 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5508 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899536.412017629 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.412017629 kJ/mol
Kinetic Energy: 47.25763216614723 kJ/mol
Temperature: 236.82444643189208 K
Total Energy: -2899489.154385463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5510 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899532.2928952174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2928952174 kJ/mol
Kinetic Energy: 43.0224269926548 kJ/mol
Temperature: 215.60035891918076 K
Total Energy: -2899489.270468225 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5512 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899528.956021273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.956021273 kJ/mol
Kinetic Energy: 39.91712084412575 kJ/mol
Temperature: 200.03858876867048 K
Total Energy: -2899489.038900429 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5514 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899525.040458614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.040458614 kJ/mol
Kinetic Energy: 36.118617594242096 kJ/mol
Temperature: 181.00296662279735 K
Total Energy: -2899488.9218410198 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5516 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899520.8033420835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8033420835 kJ/mol
Kinetic Energy: 32.710898250341415 kJ/mol
Temperature: 163.92569867214786 K
Total Energy: -2899488.092443833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5518 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899518.9392270595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.9392270595 kJ/mol
Kinetic Energy: 31.14525554329157 kJ/mol
Temperature: 156.07971802496644 K
Total Energy: -2899487.793971516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5520 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899521.6041370593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6041370593 kJ/mol
Kinetic Energy: 33.269926726818085 kJ/mol
Temperature: 166.72718498055602 K
Total Energy: -2899488.3342103325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5522 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899526.5043254574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5043254574 kJ/mol
Kinetic Energy: 37.760382294654846 kJ/mol
Temperature: 189.23042107882472 K
Total Energy: -2899488.7439431627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5524 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899529.1835163985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1835163985 kJ/mol
Kinetic Energy: 39.5500802397728 kJ/mol
Temperature: 198.19922052359402 K
Total Energy: -2899489.6334361588 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5526 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899528.753281502 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.753281502 kJ/mol
Kinetic Energy: 38.004980236291885 kJ/mol
Temperature: 190.4561865154618 K
Total Energy: -2899490.7483012658 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5528 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899527.8622208294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8622208294 kJ/mol
Kinetic Energy: 37.347941637039185 kJ/mol
Temperature: 187.16353736187446 K
Total Energy: -2899490.5142791923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5530 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899528.8904237775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8904237775 kJ/mol
Kinetic Energy: 38.88122871518135 kJ/mol
Temperature: 194.84737268873857 K
Total Energy: -2899490.0091950623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5532 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899531.026202629 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.026202629 kJ/mol
Kinetic Energy: 40.523682951927185 kJ/mol
Temperature: 203.0782826513771 K
Total Energy: -2899490.502519677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5534 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899531.8821533113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8821533113 kJ/mol
Kinetic Energy: 41.48862715065479 kJ/mol
Temperature: 207.91395395411817 K
Total Energy: -2899490.3935261606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5536 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899530.3429634282 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3429634282 kJ/mol
Kinetic Energy: 39.921049147844315 kJ/mol
Temperature: 200.05827486615195 K
Total Energy: -2899490.4219142804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5538 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899528.377384619 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.377384619 kJ/mol
Kinetic Energy: 37.79046782851219 kJ/mol
Temperature: 189.3811901625639 K
Total Energy: -2899490.5869167903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5540 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899529.098355326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.098355326 kJ/mol
Kinetic Energy: 37.48053941130638 kJ/mol
Temperature: 187.8280309695636 K
Total Energy: -2899491.6178159146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5542 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899531.8705283916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8705283916 kJ/mol
Kinetic Energy: 39.621186673641205 kJ/mol
Temperature: 198.5555596177625 K
Total Energy: -2899492.249341718 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5544 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899533.172796728 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.172796728 kJ/mol
Kinetic Energy: 40.47048944234848 kJ/mol
Temperature: 202.81171145679298 K
Total Energy: -2899492.7023072857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5546 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899531.456114489 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.456114489 kJ/mol
Kinetic Energy: 39.08102536201477 kJ/mol
Temperature: 195.8486232405842 K
Total Energy: -2899492.375089127 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5548 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899528.471551747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.471551747 kJ/mol
Kinetic Energy: 36.03170722723007 kJ/mol
Temperature: 180.56742851787385 K
Total Energy: -2899492.43984452 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5550 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899526.768003689 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.768003689 kJ/mol
Kinetic Energy: 34.75483573228121 kJ/mol
Temperature: 174.16858094352278 K
Total Energy: -2899492.013167957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5552 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899526.3272261214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3272261214 kJ/mol
Kinetic Energy: 33.19832102954388 kJ/mol
Temperature: 166.36834390365414 K
Total Energy: -2899493.128905092 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5554 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899525.1851020115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1851020115 kJ/mol
Kinetic Energy: 31.978266775608063 kJ/mol
Temperature: 160.2542273036226 K
Total Energy: -2899493.206835236 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5556 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899522.101043571 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.101043571 kJ/mol
Kinetic Energy: 28.749100357294083 kJ/mol
Temperature: 144.07175022214315 K
Total Energy: -2899493.3519432135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5558 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899518.1010981086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.1010981086 kJ/mol
Kinetic Energy: 24.80373564362526 kJ/mol
Temperature: 124.30015415483399 K
Total Energy: -2899493.297362465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5560 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899516.681673153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.681673153 kJ/mol
Kinetic Energy: 22.797686219215393 kJ/mol
Temperature: 114.24714212958901 K
Total Energy: -2899493.8839869336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5562 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899518.9496975453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.9496975453 kJ/mol
Kinetic Energy: 25.0523142516613 kJ/mol
Temperature: 125.54586809657305 K
Total Energy: -2899493.8973832936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5564 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899522.422517248 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.422517248 kJ/mol
Kinetic Energy: 28.494914770126343 kJ/mol
Temperature: 142.79793775603557 K
Total Energy: -2899493.927602478 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5566 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899524.353004686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.353004686 kJ/mol
Kinetic Energy: 30.783708810806274 kJ/mol
Temperature: 154.26788148438274 K
Total Energy: -2899493.5692958753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5568 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899525.203446327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.203446327 kJ/mol
Kinetic Energy: 32.85459986329079 kJ/mol
Temperature: 164.64583748101697 K
Total Energy: -2899492.3488464635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5570 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899526.883545108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.883545108 kJ/mol
Kinetic Energy: 33.741155564785004 kJ/mol
Temperature: 169.08867673498636 K
Total Energy: -2899493.1423895434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5572 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899529.7524626893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7524626893 kJ/mol
Kinetic Energy: 36.668797463178635 kJ/mol
Temperature: 183.7601094783847 K
Total Energy: -2899493.083665226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5574 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899532.134603035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.134603035 kJ/mol
Kinetic Energy: 38.41822946071625 kJ/mol
Temperature: 192.52712224217422 K
Total Energy: -2899493.7163735745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5576 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899532.40639109 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.40639109 kJ/mol
Kinetic Energy: 38.17845696210861 kJ/mol
Temperature: 191.32553878042344 K
Total Energy: -2899494.2279341277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5578 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899530.0961836274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0961836274 kJ/mol
Kinetic Energy: 35.94872169196606 kJ/mol
Temperature: 180.15155911117867 K
Total Energy: -2899494.1474619354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5580 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899527.639742139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.639742139 kJ/mol
Kinetic Energy: 33.532196030020714 kJ/mol
Temperature: 168.04150776187248 K
Total Energy: -2899494.107546109 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5582 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899526.867284701 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.867284701 kJ/mol
Kinetic Energy: 33.57205283641815 kJ/mol
Temperature: 168.24124409395174 K
Total Energy: -2899493.295231865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5584 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899526.8758870214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8758870214 kJ/mol
Kinetic Energy: 33.28682213276625 kJ/mol
Temperature: 166.81185374150553 K
Total Energy: -2899493.5890648887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5586 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899525.9263311005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9263311005 kJ/mol
Kinetic Energy: 32.39929325506091 kJ/mol
Temperature: 162.3641375627535 K
Total Energy: -2899493.5270378455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5588 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899524.0521014393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0521014393 kJ/mol
Kinetic Energy: 30.710428193211555 kJ/mol
Temperature: 153.90064679867015 K
Total Energy: -2899493.341673246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5590 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899522.940522814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.940522814 kJ/mol
Kinetic Energy: 29.3134456127882 kJ/mol
Temperature: 146.89988076112093 K
Total Energy: -2899493.6270772014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5592 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899524.00143578 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.00143578 kJ/mol
Kinetic Energy: 29.380493640899658 kJ/mol
Temperature: 147.23588177120158 K
Total Energy: -2899494.620942139 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5594 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899526.4710426326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4710426326 kJ/mol
Kinetic Energy: 32.12567290663719 kJ/mol
Temperature: 160.99293074223135 K
Total Energy: -2899494.345369726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5596 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899528.525406953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.525406953 kJ/mol
Kinetic Energy: 34.38630214333534 kJ/mol
Temperature: 172.3217308329033 K
Total Energy: -2899494.1391048096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5598 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899528.777695422 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.777695422 kJ/mol
Kinetic Energy: 34.567358523607254 kJ/mol
Temperature: 173.22906738502056 K
Total Energy: -2899494.2103368985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5600 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899527.9267097022 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9267097022 kJ/mol
Kinetic Energy: 34.32558950781822 kJ/mol
Temperature: 172.01747868063268 K
Total Energy: -2899493.6011201944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5602 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899528.456175304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.456175304 kJ/mol
Kinetic Energy: 34.75119549781084 kJ/mol
Temperature: 174.15033846132866 K
Total Energy: -2899493.704979806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5604 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899530.815735949 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.815735949 kJ/mol
Kinetic Energy: 36.99330025911331 kJ/mol
Temperature: 185.3863059569269 K
Total Energy: -2899493.82243569 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5606 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899532.494333596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.494333596 kJ/mol
Kinetic Energy: 39.07591471076012 kJ/mol
Temperature: 195.82301198799257 K
Total Energy: -2899493.418418885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5608 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899532.0115396655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0115396655 kJ/mol
Kinetic Energy: 40.04779177904129 kJ/mol
Temperature: 200.69342631358413 K
Total Energy: -2899491.9637478865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5610 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899530.71655334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.71655334 kJ/mol
Kinetic Energy: 39.17204701900482 kJ/mol
Temperature: 196.30476445083772 K
Total Energy: -2899491.544506321 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5612 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899530.871873152 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.871873152 kJ/mol
Kinetic Energy: 39.01495462656021 kJ/mol
Temperature: 195.51751978422902 K
Total Energy: -2899491.8569185254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5614 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899532.631781435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.631781435 kJ/mol
Kinetic Energy: 40.82602220773697 kJ/mol
Temperature: 204.5934099146316 K
Total Energy: -2899491.8057592274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5616 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899534.5120761427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5120761427 kJ/mol
Kinetic Energy: 42.97395569086075 kJ/mol
Temperature: 215.35745235173252 K
Total Energy: -2899491.538120452 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5618 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899534.4725769046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4725769046 kJ/mol
Kinetic Energy: 43.09823763370514 kJ/mol
Temperature: 215.98027243319837 K
Total Energy: -2899491.374339271 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5620 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899532.4454467217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4454467217 kJ/mol
Kinetic Energy: 42.02521741390228 kJ/mol
Temperature: 210.602994564692 K
Total Energy: -2899490.420229308 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5622 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899530.5539565957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5539565957 kJ/mol
Kinetic Energy: 40.69864118099213 kJ/mol
Temperature: 203.95505924486648 K
Total Energy: -2899489.8553154147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5624 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899530.2239439976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2239439976 kJ/mol
Kinetic Energy: 40.21633940190077 kJ/mol
Temperature: 201.53807712767423 K
Total Energy: -2899490.0076045957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5626 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899529.9106762754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9106762754 kJ/mol
Kinetic Energy: 40.12179844081402 kJ/mol
Temperature: 201.06429945942813 K
Total Energy: -2899489.7888778346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5628 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899527.8123170836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8123170836 kJ/mol
Kinetic Energy: 37.5626428052783 kJ/mol
Temperature: 188.2394796591471 K
Total Energy: -2899490.2496742783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.24601396775161158 kJ/mol
Step: 5630 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899525.05435802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.05435802 kJ/mol
Kinetic Energy: 34.3693086206913 kJ/mol
Temperature: 172.2365703750337 K
Total Energy: -2899490.6850493993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5632 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899523.8679646556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8679646556 kJ/mol
Kinetic Energy: 33.5291838478297 kJ/mol
Temperature: 168.026412668292 K
Total Energy: -2899490.338780808 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5634 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899524.869801822 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.869801822 kJ/mol
Kinetic Energy: 33.67882305383682 kJ/mol
Temperature: 168.7763068230087 K
Total Energy: -2899491.1909787683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5636 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899526.8867638283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8867638283 kJ/mol
Kinetic Energy: 35.01942992210388 kJ/mol
Temperature: 175.49455454104756 K
Total Energy: -2899491.8673339062 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5638 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899528.442949348 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.442949348 kJ/mol
Kinetic Energy: 36.973917692899704 kJ/mol
Temperature: 185.28917317004013 K
Total Energy: -2899491.469031655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5640 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899528.9566591885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9566591885 kJ/mol
Kinetic Energy: 37.048703253269196 kJ/mol
Temperature: 185.66394964790797 K
Total Energy: -2899491.907955935 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5642 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899529.7848086595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7848086595 kJ/mol
Kinetic Energy: 38.35607072710991 kJ/mol
Temperature: 192.21562318895306 K
Total Energy: -2899491.4287379324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5644 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899531.83505646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.83505646 kJ/mol
Kinetic Energy: 39.40764507651329 kJ/mol
Temperature: 197.48542833500588 K
Total Energy: -2899492.4274113835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5646 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899533.7989498014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7989498014 kJ/mol
Kinetic Energy: 41.672866851091385 kJ/mol
Temperature: 208.83724323177964 K
Total Energy: -2899492.1260829503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5648 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899534.328452765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.328452765 kJ/mol
Kinetic Energy: 42.210984230041504 kJ/mol
Temperature: 211.53393675076921 K
Total Energy: -2899492.117468535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5650 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899533.368520425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.368520425 kJ/mol
Kinetic Energy: 41.945091634988785 kJ/mol
Temperature: 210.20145639262702 K
Total Energy: -2899491.42342879 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5652 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899532.1300510652 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1300510652 kJ/mol
Kinetic Energy: 41.97880586236715 kJ/mol
Temperature: 210.37041012284547 K
Total Energy: -2899490.151245203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5654 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899531.139639698 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.139639698 kJ/mol
Kinetic Energy: 40.615336291491985 kJ/mol
Temperature: 203.53758944291832 K
Total Energy: -2899490.5243034065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5656 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899530.440933057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.440933057 kJ/mol
Kinetic Energy: 39.08753405511379 kJ/mol
Temperature: 195.8812405675538 K
Total Energy: -2899491.353399002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5658 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899529.3655428803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3655428803 kJ/mol
Kinetic Energy: 37.43601043149829 kJ/mol
Temperature: 187.6048807500149 K
Total Energy: -2899491.9295324488 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5660 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899526.88610537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.88610537 kJ/mol
Kinetic Energy: 35.13410010933876 kJ/mol
Temperature: 176.06920676904463 K
Total Energy: -2899491.7520052604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5662 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899523.4966564244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4966564244 kJ/mol
Kinetic Energy: 31.914116233587265 kJ/mol
Temperature: 159.93274660503474 K
Total Energy: -2899491.582540191 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5664 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899520.9976048954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9976048954 kJ/mol
Kinetic Energy: 29.172633051872253 kJ/mol
Temperature: 146.19421999774767 K
Total Energy: -2899491.8249718435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5666 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899519.8116296004 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8116296004 kJ/mol
Kinetic Energy: 28.98519539833069 kJ/mol
Temperature: 145.25490466378406 K
Total Energy: -2899490.826434202 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5668 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899518.810846454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.810846454 kJ/mol
Kinetic Energy: 28.282531589269638 kJ/mol
Temperature: 141.7336117004897 K
Total Energy: -2899490.5283148647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5670 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899517.555827828 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.555827828 kJ/mol
Kinetic Energy: 26.870411247015 kJ/mol
Temperature: 134.6569850685436 K
Total Energy: -2899490.685416581 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5672 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899517.529001775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.529001775 kJ/mol
Kinetic Energy: 27.058512181043625 kJ/mol
Temperature: 135.59962433193357 K
Total Energy: -2899490.470489594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5674 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899519.1064478974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1064478974 kJ/mol
Kinetic Energy: 29.32450306415558 kJ/mol
Temperature: 146.9552934993178 K
Total Energy: -2899489.781944833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5676 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899521.9361970825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9361970825 kJ/mol
Kinetic Energy: 32.68869590759277 kJ/mol
Temperature: 163.8144350034043 K
Total Energy: -2899489.247501175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5678 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899524.8492153334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8492153334 kJ/mol
Kinetic Energy: 35.31575000286102 kJ/mol
Temperature: 176.97951762267724 K
Total Energy: -2899489.5334653305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5680 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899526.709676987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.709676987 kJ/mol
Kinetic Energy: 36.80715233832598 kJ/mol
Temperature: 184.45345392278523 K
Total Energy: -2899489.9025246487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5682 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899528.1599442293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1599442293 kJ/mol
Kinetic Energy: 38.069658141583204 kJ/mol
Temperature: 190.78031001498752 K
Total Energy: -2899490.0902860877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5684 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899530.356711021 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.356711021 kJ/mol
Kinetic Energy: 41.13581105368212 kJ/mol
Temperature: 206.14586966745622 K
Total Energy: -2899489.2208999675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5686 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899533.0845500533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0845500533 kJ/mol
Kinetic Energy: 43.11221806332469 kJ/mol
Temperature: 216.0503332329839 K
Total Energy: -2899489.97233199 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5688 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899534.782939606 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.782939606 kJ/mol
Kinetic Energy: 43.95563052594662 kJ/mol
Temperature: 220.2769666976474 K
Total Energy: -2899490.82730908 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5690 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899534.912398556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.912398556 kJ/mol
Kinetic Energy: 42.565519541502 kJ/mol
Temperature: 213.31063661973423 K
Total Energy: -2899492.3468790143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5692 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899534.501138036 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.501138036 kJ/mol
Kinetic Energy: 42.32098290324211 kJ/mol
Temperature: 212.0851783956614 K
Total Energy: -2899492.180155133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5694 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899534.4143254072 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4143254072 kJ/mol
Kinetic Energy: 41.88873916864395 kJ/mol
Temperature: 209.9190545659704 K
Total Energy: -2899492.5255862386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5696 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899535.028110114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.028110114 kJ/mol
Kinetic Energy: 43.13661152124405 kJ/mol
Temperature: 216.17257734263376 K
Total Energy: -2899491.8914985927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5698 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899535.4382673344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4382673344 kJ/mol
Kinetic Energy: 43.21469024196267 kJ/mol
Temperature: 216.56385699344844 K
Total Energy: -2899492.2235770924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5700 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899534.394531595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.394531595 kJ/mol
Kinetic Energy: 42.61309068650007 kJ/mol
Temperature: 213.5490321881091 K
Total Energy: -2899491.7814409086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5702 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899532.1156719853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1156719853 kJ/mol
Kinetic Energy: 40.633147567510605 kJ/mol
Temperature: 203.62684794762978 K
Total Energy: -2899491.482524418 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5704 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899530.430439395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.430439395 kJ/mol
Kinetic Energy: 38.3888983130455 kJ/mol
Temperature: 192.38013365023812 K
Total Energy: -2899492.041541082 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5706 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899529.9971650396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9971650396 kJ/mol
Kinetic Energy: 38.00675372034311 kJ/mol
Temperature: 190.4650740614398 K
Total Energy: -2899491.9904113193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5708 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899529.543123131 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.543123131 kJ/mol
Kinetic Energy: 38.02754636015743 kJ/mol
Temperature: 190.5692732180241 K
Total Energy: -2899491.515576771 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.12059109784602466 kJ/mol
Step: 5710 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899528.111478201 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.111478201 kJ/mol
Kinetic Energy: 37.06525732204318 kJ/mol
Temperature: 185.7469078494491 K
Total Energy: -2899491.046220879 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5712 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899527.0009807567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0009807567 kJ/mol
Kinetic Energy: 36.21199315786362 kJ/mol
Temperature: 181.4709040786391 K
Total Energy: -2899490.788987599 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5714 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899526.867029873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.867029873 kJ/mol
Kinetic Energy: 37.32618036866188 kJ/mol
Temperature: 187.0544840703555 K
Total Energy: -2899489.5408495045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5716 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899528.1600166787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1600166787 kJ/mol
Kinetic Energy: 39.097153186798096 kJ/mol
Temperature: 195.92944538510116 K
Total Energy: -2899489.062863492 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5718 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899530.174126017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.174126017 kJ/mol
Kinetic Energy: 41.64510437846184 kJ/mol
Temperature: 208.69811581657277 K
Total Energy: -2899488.5290216384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5720 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899531.490727329 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.490727329 kJ/mol
Kinetic Energy: 42.49252796173096 kJ/mol
Temperature: 212.94485040317787 K
Total Energy: -2899488.9981993674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5722 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899531.4850724614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4850724614 kJ/mol
Kinetic Energy: 42.0089026093483 kJ/mol
Temperature: 210.5212353994516 K
Total Energy: -2899489.476169852 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5724 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899531.127345753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.127345753 kJ/mol
Kinetic Energy: 41.257480412721634 kJ/mol
Temperature: 206.75559718196547 K
Total Energy: -2899489.86986534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5726 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899531.2045990797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2045990797 kJ/mol
Kinetic Energy: 42.053194254636765 kJ/mol
Temperature: 210.74319625309997 K
Total Energy: -2899489.151404825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5728 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899531.6408115393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6408115393 kJ/mol
Kinetic Energy: 42.3576897084713 kJ/mol
Temperature: 212.26912897528678 K
Total Energy: -2899489.283121831 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5730 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899531.441857352 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.441857352 kJ/mol
Kinetic Energy: 42.29479470849037 kJ/mol
Temperature: 211.9539402349485 K
Total Energy: -2899489.1470626434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5732 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899530.3550858237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3550858237 kJ/mol
Kinetic Energy: 40.94819360971451 kJ/mol
Temperature: 205.20565334107786 K
Total Energy: -2899489.406892214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5734 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899528.9249082813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9249082813 kJ/mol
Kinetic Energy: 39.75271078944206 kJ/mol
Temperature: 199.21467274910756 K
Total Energy: -2899489.172197492 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5736 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899528.3743857527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3743857527 kJ/mol
Kinetic Energy: 38.89716391265392 kJ/mol
Temperature: 194.92722951074262 K
Total Energy: -2899489.47722184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5738 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899528.837851578 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.837851578 kJ/mol
Kinetic Energy: 39.170383870601654 kJ/mol
Temperature: 196.29642983520296 K
Total Energy: -2899489.6674677073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5740 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899529.4383069705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4383069705 kJ/mol
Kinetic Energy: 39.88672775030136 kJ/mol
Temperature: 199.8862783948666 K
Total Energy: -2899489.55157922 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5742 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899528.6208175304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6208175304 kJ/mol
Kinetic Energy: 37.99331986904144 kJ/mol
Temperature: 190.39775235588374 K
Total Energy: -2899490.6274976614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5744 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899527.0746725528 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0746725528 kJ/mol
Kinetic Energy: 35.82434993982315 kJ/mol
Temperature: 179.52828896405296 K
Total Energy: -2899491.250322613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5746 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899526.878319005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.878319005 kJ/mol
Kinetic Energy: 35.81084644794464 kJ/mol
Temperature: 179.46061826532258 K
Total Energy: -2899491.067472557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5748 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899528.3227954837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3227954837 kJ/mol
Kinetic Energy: 37.57873594760895 kJ/mol
Temperature: 188.32012799781978 K
Total Energy: -2899490.744059536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5750 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899528.873019078 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.873019078 kJ/mol
Kinetic Energy: 38.37355810403824 kJ/mol
Temperature: 192.30325852256516 K
Total Energy: -2899490.499460974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5752 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899527.683011458 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.683011458 kJ/mol
Kinetic Energy: 37.55184441804886 kJ/mol
Temperature: 188.18536518153257 K
Total Energy: -2899490.1311670397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5754 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899526.1031666845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1031666845 kJ/mol
Kinetic Energy: 35.724529445171356 kJ/mol
Temperature: 179.0280537151654 K
Total Energy: -2899490.3786372393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5756 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899525.728438536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.728438536 kJ/mol
Kinetic Energy: 34.82268112897873 kJ/mol
Temperature: 174.50857784517356 K
Total Energy: -2899490.905757407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5758 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899526.6344673545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6344673545 kJ/mol
Kinetic Energy: 36.69965500384569 kJ/mol
Temperature: 183.9147473570036 K
Total Energy: -2899489.9348123507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5760 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899527.712463567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.712463567 kJ/mol
Kinetic Energy: 37.65414407849312 kJ/mol
Temperature: 188.69802439327017 K
Total Energy: -2899490.0583194885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5762 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899527.4818912665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4818912665 kJ/mol
Kinetic Energy: 36.4392024576664 kJ/mol
Temperature: 182.60952897759282 K
Total Energy: -2899491.042688809 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5764 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899526.01884795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.01884795 kJ/mol
Kinetic Energy: 35.30283170938492 kJ/mol
Temperature: 176.91477955686457 K
Total Energy: -2899490.7160162404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5766 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899525.4953913894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4953913894 kJ/mol
Kinetic Energy: 33.68647402524948 kJ/mol
Temperature: 168.81464850426556 K
Total Energy: -2899491.808917364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5768 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899526.6103243493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6103243493 kJ/mol
Kinetic Energy: 34.65420389175415 kJ/mol
Temperature: 173.66427975800306 K
Total Energy: -2899491.9561204575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5770 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899527.7549665505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7549665505 kJ/mol
Kinetic Energy: 35.42585879564285 kJ/mol
Temperature: 177.5313111151265 K
Total Energy: -2899492.329107755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5772 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899527.5177388666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5177388666 kJ/mol
Kinetic Energy: 34.78754138946533 kJ/mol
Temperature: 174.33248037738755 K
Total Energy: -2899492.730197477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5774 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899526.148676023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.148676023 kJ/mol
Kinetic Energy: 34.4628381729126 kJ/mol
Temperature: 172.7052795213565 K
Total Energy: -2899491.68583785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5776 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899524.836973441 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.836973441 kJ/mol
Kinetic Energy: 32.92911931872368 kJ/mol
Temperature: 165.01928041440928 K
Total Energy: -2899491.907854122 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5778 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899524.563138288 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.563138288 kJ/mol
Kinetic Energy: 32.32095277309418 kJ/mol
Temperature: 161.97154613519848 K
Total Energy: -2899492.242185515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5780 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899525.6647701114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6647701114 kJ/mol
Kinetic Energy: 33.7981142103672 kJ/mol
Temperature: 169.37411633682868 K
Total Energy: -2899491.866655901 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5782 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899526.995076676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.995076676 kJ/mol
Kinetic Energy: 34.92934629321098 kJ/mol
Temperature: 175.04311411614157 K
Total Energy: -2899492.0657303827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5784 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899527.306192653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.306192653 kJ/mol
Kinetic Energy: 35.24724280834198 kJ/mol
Temperature: 176.63620422175327 K
Total Energy: -2899492.0589498444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 3.0277945088371356 kJ/mol
Step: 5786 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899526.979687158 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.979687158 kJ/mol
Kinetic Energy: 34.47784425318241 kJ/mol
Temperature: 172.78048021360692 K
Total Energy: -2899492.501842905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5788 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899527.328189527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.328189527 kJ/mol
Kinetic Energy: 34.724382288753986 kJ/mol
Temperature: 174.01596813634862 K
Total Energy: -2899492.6038072384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5790 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899528.9653117275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9653117275 kJ/mol
Kinetic Energy: 36.906442046165466 kJ/mol
Temperature: 184.9510292141752 K
Total Energy: -2899492.0588696813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5792 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899530.463806154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.463806154 kJ/mol
Kinetic Energy: 38.639187642373145 kJ/mol
Temperature: 193.63442061191728 K
Total Energy: -2899491.824618512 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5794 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899530.672570685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.672570685 kJ/mol
Kinetic Energy: 38.504076559096575 kJ/mol
Temperature: 192.957331937832 K
Total Energy: -2899492.168494126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5796 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899530.0313880146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0313880146 kJ/mol
Kinetic Energy: 37.38344210386276 kJ/mol
Temperature: 187.34144255979064 K
Total Energy: -2899492.6479459107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5798 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899529.7352806022 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7352806022 kJ/mol
Kinetic Energy: 37.543811509851366 kJ/mol
Temperature: 188.14510948208448 K
Total Energy: -2899492.1914690924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5800 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899530.3567818394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3567818394 kJ/mol
Kinetic Energy: 38.93232484906912 kJ/mol
Temperature: 195.10343320358274 K
Total Energy: -2899491.4244569903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5802 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899531.4130103826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4130103826 kJ/mol
Kinetic Energy: 39.89380280673504 kJ/mol
Temperature: 199.92173396567236 K
Total Energy: -2899491.519207576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5804 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899531.570561066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.570561066 kJ/mol
Kinetic Energy: 40.90411013364792 kJ/mol
Temperature: 204.98473569586957 K
Total Energy: -2899490.666450932 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5806 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899530.6828030115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6828030115 kJ/mol
Kinetic Energy: 40.38147795200348 kJ/mol
Temperature: 202.36564389139065 K
Total Energy: -2899490.3013250595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5808 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899529.912159295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.912159295 kJ/mol
Kinetic Energy: 40.2791216596961 kJ/mol
Temperature: 201.8527008776719 K
Total Energy: -2899489.633037635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5810 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899530.1043981872 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1043981872 kJ/mol
Kinetic Energy: 39.96734446287155 kJ/mol
Temperature: 200.2902768063924 K
Total Energy: -2899490.1370537244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5812 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899530.483194468 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.483194468 kJ/mol
Kinetic Energy: 40.223157584667206 kJ/mol
Temperature: 201.57224541510885 K
Total Energy: -2899490.2600368834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5814 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899529.9468174055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9468174055 kJ/mol
Kinetic Energy: 40.241428673267365 kJ/mol
Temperature: 201.6638082007395 K
Total Energy: -2899489.7053887323 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5816 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899527.826952725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.826952725 kJ/mol
Kinetic Energy: 38.13911607861519 kJ/mol
Temperature: 191.12838791762277 K
Total Energy: -2899489.6878366466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5818 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899525.1677696533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1677696533 kJ/mol
Kinetic Energy: 34.85500214248896 kJ/mol
Temperature: 174.67054969568366 K
Total Energy: -2899490.312767511 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.5047285977865388 kJ/mol
Step: 5820 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899523.3995701615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3995701615 kJ/mol
Kinetic Energy: 33.60237702727318 kJ/mol
Temperature: 168.3932091709892 K
Total Energy: -2899489.797193134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5822 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899522.8713077037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8713077037 kJ/mol
Kinetic Energy: 32.16789823770523 kJ/mol
Temperature: 161.20453657598185 K
Total Energy: -2899490.703409466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5824 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899522.5118967765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5118967765 kJ/mol
Kinetic Energy: 32.01394149661064 kJ/mol
Temperature: 160.4330057498923 K
Total Energy: -2899490.49795528 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5826 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899521.630545131 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.630545131 kJ/mol
Kinetic Energy: 31.707466416060925 kJ/mol
Temperature: 158.89715242907465 K
Total Energy: -2899489.923078715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5828 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899520.8933884674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8933884674 kJ/mol
Kinetic Energy: 31.175862919539213 kJ/mol
Temperature: 156.23310224259072 K
Total Energy: -2899489.717525548 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5830 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899522.1184190954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1184190954 kJ/mol
Kinetic Energy: 32.91931223869324 kJ/mol
Temperature: 164.97013372226957 K
Total Energy: -2899489.1991068567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5832 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899525.546198562 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.546198562 kJ/mol
Kinetic Energy: 36.3252522200346 kJ/mol
Temperature: 182.03848466769054 K
Total Energy: -2899489.2209463418 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5834 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899529.347856628 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.347856628 kJ/mol
Kinetic Energy: 39.620099276304245 kJ/mol
Temperature: 198.55011029115485 K
Total Energy: -2899489.7277573515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5836 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899531.9898761795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9898761795 kJ/mol
Kinetic Energy: 41.971689000725746 kJ/mol
Temperature: 210.33474505159023 K
Total Energy: -2899490.0181871788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5838 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899533.521055544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.521055544 kJ/mol
Kinetic Energy: 45.04151937644929 kJ/mol
Temperature: 225.71873375450554 K
Total Energy: -2899488.4795361673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5840 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899535.0802938365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0802938365 kJ/mol
Kinetic Energy: 46.08387440443039 kJ/mol
Temperature: 230.94233767141858 K
Total Energy: -2899488.996419432 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5842 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899537.2362420447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2362420447 kJ/mol
Kinetic Energy: 48.06331580877304 kJ/mol
Temperature: 240.8620076451424 K
Total Energy: -2899489.172926236 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5844 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899538.6859286716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6859286716 kJ/mol
Kinetic Energy: 48.62198632955551 kJ/mol
Temperature: 243.66170011295299 K
Total Energy: -2899490.063942342 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5846 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899549.619633735 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899549.619633735 kJ/mol
Kinetic Energy: 32.615175038576126 kJ/mol
Temperature: 163.4459963341785 K
Total Energy: -2899517.0044586966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5848 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899544.7122982275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.7122982275 kJ/mol
Kinetic Energy: 27.19718585908413 kJ/mol
Temperature: 136.2945664086156 K
Total Energy: -2899517.5151123684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5850 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899540.5185186747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.5185186747 kJ/mol
Kinetic Energy: 23.196289616636932 kJ/mol
Temperature: 116.24468251858568 K
Total Energy: -2899517.322229058 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5852 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899538.4909239393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4909239393 kJ/mol
Kinetic Energy: 20.622783038765192 kJ/mol
Temperature: 103.34794515031149 K
Total Energy: -2899517.8681409005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5854 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899536.298830404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.298830404 kJ/mol
Kinetic Energy: 18.28563961526379 kJ/mol
Temperature: 91.63570583293095 K
Total Energy: -2899518.0131907887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5856 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899532.531626052 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.531626052 kJ/mol
Kinetic Energy: 14.305526001378894 kJ/mol
Temperature: 71.6899709296163 K
Total Energy: -2899518.226100051 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5858 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899528.7815642306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7815642306 kJ/mol
Kinetic Energy: 10.718709953129292 kJ/mol
Temperature: 53.71518704511531 K
Total Energy: -2899518.0628542774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5860 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899527.8179786694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8179786694 kJ/mol
Kinetic Energy: 9.782171677798033 kJ/mol
Temperature: 49.021867713376 K
Total Energy: -2899518.0358069916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5862 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899530.5210711975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5210711975 kJ/mol
Kinetic Energy: 12.060531310737133 kJ/mol
Temperature: 60.439520992037096 K
Total Energy: -2899518.4605398867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5864 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899534.676516785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.676516785 kJ/mol
Kinetic Energy: 16.678661730140448 kJ/mol
Temperature: 83.5825802185408 K
Total Energy: -2899517.9978550547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5866 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899536.53146449 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.53146449 kJ/mol
Kinetic Energy: 19.079329624772072 kJ/mol
Temperature: 95.61316277532447 K
Total Energy: -2899517.4521348653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5868 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899535.800948361 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.800948361 kJ/mol
Kinetic Energy: 18.368984907865524 kJ/mol
Temperature: 92.0533781088866 K
Total Energy: -2899517.431963453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5870 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899535.641125514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.641125514 kJ/mol
Kinetic Energy: 18.404776751995087 kJ/mol
Temperature: 92.2327434999193 K
Total Energy: -2899517.236348762 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5872 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899537.591277592 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.591277592 kJ/mol
Kinetic Energy: 20.474918514490128 kJ/mol
Temperature: 102.60694454356839 K
Total Energy: -2899517.1163590774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5874 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899539.1244342374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1244342374 kJ/mol
Kinetic Energy: 22.19446174800396 kJ/mol
Temperature: 111.22417430575558 K
Total Energy: -2899516.9299724894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5876 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899538.1820138404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1820138404 kJ/mol
Kinetic Energy: 20.69046165049076 kJ/mol
Temperature: 103.6871062344055 K
Total Energy: -2899517.49155219 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5878 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899535.852789295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.852789295 kJ/mol
Kinetic Energy: 18.28576570749283 kJ/mol
Temperature: 91.63633772498675 K
Total Energy: -2899517.5670235874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5880 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899534.7008557767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7008557767 kJ/mol
Kinetic Energy: 17.535686060786247 kJ/mol
Temperature: 87.87742749252772 K
Total Energy: -2899517.165169716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5882 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899536.152476574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.152476574 kJ/mol
Kinetic Energy: 18.718194395303726 kJ/mol
Temperature: 93.80338841961392 K
Total Energy: -2899517.4342821785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5884 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899538.770801335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.770801335 kJ/mol
Kinetic Energy: 21.655178114771843 kJ/mol
Temperature: 108.52163628055456 K
Total Energy: -2899517.1156232203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5886 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899539.601889451 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.601889451 kJ/mol
Kinetic Energy: 22.641453236341476 kJ/mol
Temperature: 113.46420426352252 K
Total Energy: -2899516.9604362147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5888 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899537.816855833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.816855833 kJ/mol
Kinetic Energy: 21.040812756866217 kJ/mol
Temperature: 105.44283759505552 K
Total Energy: -2899516.776043076 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5890 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899536.0954153445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0954153445 kJ/mol
Kinetic Energy: 19.9986452460289 kJ/mol
Temperature: 100.2201733918297 K
Total Energy: -2899516.0967700984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5892 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899536.801207719 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.801207719 kJ/mol
Kinetic Energy: 20.527149468660355 kJ/mol
Temperature: 102.8686920379093 K
Total Energy: -2899516.2740582502 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5894 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899538.7946357126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7946357126 kJ/mol
Kinetic Energy: 22.981279518455267 kJ/mol
Temperature: 115.16719206582415 K
Total Energy: -2899515.813356194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5896 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899539.5136133614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5136133614 kJ/mol
Kinetic Energy: 24.02672266960144 kJ/mol
Temperature: 120.40627164297578 K
Total Energy: -2899515.486890692 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5898 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899538.2108633937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2108633937 kJ/mol
Kinetic Energy: 23.23434667289257 kJ/mol
Temperature: 116.43539967616314 K
Total Energy: -2899514.976516721 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5900 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899536.757140566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.757140566 kJ/mol
Kinetic Energy: 21.623913697898388 kJ/mol
Temperature: 108.3649594036209 K
Total Energy: -2899515.133226868 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5902 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899537.560378688 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.560378688 kJ/mol
Kinetic Energy: 21.65368450433016 kJ/mol
Temperature: 108.5141512786655 K
Total Energy: -2899515.9066941836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5904 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899540.959579468 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.959579468 kJ/mol
Kinetic Energy: 24.612812772393227 kJ/mol
Temperature: 123.34337318172584 K
Total Energy: -2899516.3467666954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5906 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899543.784707725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.784707725 kJ/mol
Kinetic Energy: 27.657846733927727 kJ/mol
Temperature: 138.603098420844 K
Total Energy: -2899516.126860991 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5908 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899542.6945118946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.6945118946 kJ/mol
Kinetic Energy: 27.357511334121227 kJ/mol
Temperature: 137.0980131776179 K
Total Energy: -2899515.3370005605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5910 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899538.8263500505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8263500505 kJ/mol
Kinetic Energy: 23.601491391658783 kJ/mol
Temperature: 118.27528967480947 K
Total Energy: -2899515.224858659 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5912 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899536.7519340403 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7519340403 kJ/mol
Kinetic Energy: 20.929956331849098 kJ/mol
Temperature: 104.88729745720444 K
Total Energy: -2899515.8219777085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5914 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899537.4540642994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4540642994 kJ/mol
Kinetic Energy: 21.73635881394148 kJ/mol
Temperature: 108.92846102526903 K
Total Energy: -2899515.7177054854 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5916 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899537.4741068725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4741068725 kJ/mol
Kinetic Energy: 22.127563320100307 kJ/mol
Temperature: 110.88892299439607 K
Total Energy: -2899515.3465435524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5918 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899534.3707362493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3707362493 kJ/mol
Kinetic Energy: 19.095677331089973 kJ/mol
Temperature: 95.69508682275784 K
Total Energy: -2899515.275058918 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5920 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899530.1963060275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1963060275 kJ/mol
Kinetic Energy: 14.537903428077698 kJ/mol
Temperature: 72.85449511160937 K
Total Energy: -2899515.6584025994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5922 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899528.5058146426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5058146426 kJ/mol
Kinetic Energy: 13.501871258020401 kJ/mol
Temperature: 67.66257723690865 K
Total Energy: -2899515.0039433846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5924 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899530.999176704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.999176704 kJ/mol
Kinetic Energy: 15.880789548158646 kJ/mol
Temperature: 79.58416495395622 K
Total Energy: -2899515.1183871557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5926 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899534.742734971 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.742734971 kJ/mol
Kinetic Energy: 19.894349928945303 kJ/mol
Temperature: 99.69751324993086 K
Total Energy: -2899514.848385042 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5928 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899535.553814524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.553814524 kJ/mol
Kinetic Energy: 20.407884031534195 kJ/mol
Temperature: 102.27101141297749 K
Total Energy: -2899515.1459304923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5930 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899533.774075062 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.774075062 kJ/mol
Kinetic Energy: 18.780635595321655 kJ/mol
Temperature: 94.11630301035768 K
Total Energy: -2899514.9934394667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5932 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899533.5608067517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5608067517 kJ/mol
Kinetic Energy: 19.15092581510544 kJ/mol
Temperature: 95.97195620963619 K
Total Energy: -2899514.4098809366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5934 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899536.514587361 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.514587361 kJ/mol
Kinetic Energy: 21.439365714788437 kJ/mol
Temperature: 107.44012521416177 K
Total Energy: -2899515.075221646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5936 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899539.421836688 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.421836688 kJ/mol
Kinetic Energy: 24.086457788944244 kJ/mol
Temperature: 120.70562512139733 K
Total Energy: -2899515.3353788992 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5938 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899539.27843653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.27843653 kJ/mol
Kinetic Energy: 23.917910918593407 kJ/mol
Temperature: 119.86097807838999 K
Total Energy: -2899515.3605256113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5940 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899536.629014706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.629014706 kJ/mol
Kinetic Energy: 21.612199440598488 kJ/mol
Temperature: 108.30625518224443 K
Total Energy: -2899515.016815265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5942 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899534.469632303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.469632303 kJ/mol
Kinetic Energy: 19.36062305793166 kJ/mol
Temperature: 97.02282209466438 K
Total Energy: -2899515.109009245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5944 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899534.9713946986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9713946986 kJ/mol
Kinetic Energy: 19.384029146283865 kJ/mol
Temperature: 97.14011815168344 K
Total Energy: -2899515.5873655523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5946 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899537.2172347787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2172347787 kJ/mol
Kinetic Energy: 22.02238815277815 kJ/mol
Temperature: 110.36185361665237 K
Total Energy: -2899515.194846626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5948 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899537.8076115353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8076115353 kJ/mol
Kinetic Energy: 22.674166545271873 kJ/mol
Temperature: 113.62814204295164 K
Total Energy: -2899515.13344499 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5950 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899535.398419576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.398419576 kJ/mol
Kinetic Energy: 19.96563959121704 kJ/mol
Temperature: 100.05477056541514 K
Total Energy: -2899515.432779985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5952 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899532.8165540467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8165540467 kJ/mol
Kinetic Energy: 17.262320518493652 kJ/mol
Temperature: 86.50749759423346 K
Total Energy: -2899515.554233528 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5954 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899533.084360625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.084360625 kJ/mol
Kinetic Energy: 17.515393912792206 kJ/mol
Temperature: 87.77573647468944 K
Total Energy: -2899515.5689667123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5956 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899535.3280549776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3280549776 kJ/mol
Kinetic Energy: 19.57921013236046 kJ/mol
Temperature: 98.1182380206415 K
Total Energy: -2899515.748844845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5958 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899536.337564582 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.337564582 kJ/mol
Kinetic Energy: 20.978704661130905 kJ/mol
Temperature: 105.13159230583449 K
Total Energy: -2899515.358859921 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5960 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899535.1418986116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1418986116 kJ/mol
Kinetic Energy: 19.70286463201046 kJ/mol
Temperature: 98.73791376583048 K
Total Energy: -2899515.4390339796 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5962 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899533.446764818 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.446764818 kJ/mol
Kinetic Energy: 18.287891022861004 kJ/mol
Temperature: 91.64698842017586 K
Total Energy: -2899515.158873795 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5964 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899533.7299740855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7299740855 kJ/mol
Kinetic Energy: 19.122122272849083 kJ/mol
Temperature: 95.82761163210517 K
Total Energy: -2899514.6078518126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5966 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899536.4496093537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4496093537 kJ/mol
Kinetic Energy: 21.74655743688345 kJ/mol
Temperature: 108.97956987524502 K
Total Energy: -2899514.703051917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5968 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899538.7458010167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7458010167 kJ/mol
Kinetic Energy: 23.98719259351492 kJ/mol
Temperature: 120.20817267022811 K
Total Energy: -2899514.758608423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5970 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899537.901853574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.901853574 kJ/mol
Kinetic Energy: 22.247275456786156 kJ/mol
Temperature: 111.48884218632956 K
Total Energy: -2899515.654578117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5972 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899534.9771525157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9771525157 kJ/mol
Kinetic Energy: 19.822773158550262 kJ/mol
Temperature: 99.3388171356907 K
Total Energy: -2899515.154379357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5974 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899533.562242206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.562242206 kJ/mol
Kinetic Energy: 17.956919342279434 kJ/mol
Temperature: 89.9883741086761 K
Total Energy: -2899515.605322864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5976 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899534.418097983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.418097983 kJ/mol
Kinetic Energy: 18.882086724042892 kJ/mol
Temperature: 94.6247099342346 K
Total Energy: -2899515.536011259 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5978 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899535.3029113784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3029113784 kJ/mol
Kinetic Energy: 19.613457657396793 kJ/mol
Temperature: 98.2898642910792 K
Total Energy: -2899515.689453721 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5980 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899534.331742108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.331742108 kJ/mol
Kinetic Energy: 18.508564671501517 kJ/mol
Temperature: 92.75286089592026 K
Total Energy: -2899515.8231774364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5982 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899532.6078203395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6078203395 kJ/mol
Kinetic Energy: 17.49619998782873 kJ/mol
Temperature: 87.67954903477816 K
Total Energy: -2899515.1116203517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5984 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899532.5455809613 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5455809613 kJ/mol
Kinetic Energy: 17.30362882465124 kJ/mol
Temperature: 86.71450789691676 K
Total Energy: -2899515.2419521366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5986 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899535.5407943013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5407943013 kJ/mol
Kinetic Energy: 20.20834766700864 kJ/mol
Temperature: 101.2710652263878 K
Total Energy: -2899515.3324466343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5988 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899539.6131124594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.6131124594 kJ/mol
Kinetic Energy: 23.843794241547585 kJ/mol
Temperature: 119.48955360771323 K
Total Energy: -2899515.769318218 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5990 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899541.299084813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.299084813 kJ/mol
Kinetic Energy: 25.800346557050943 kJ/mol
Temperature: 129.29451838895855 K
Total Energy: -2899515.498738256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5992 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899540.1521473886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1521473886 kJ/mol
Kinetic Energy: 24.974933594465256 kJ/mol
Temperature: 125.15808668508463 K
Total Energy: -2899515.177213794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5994 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899539.0108051593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.0108051593 kJ/mol
Kinetic Energy: 23.36077691614628 kJ/mol
Temperature: 117.06898563886098 K
Total Energy: -2899515.650028243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5996 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899540.067949169 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.067949169 kJ/mol
Kinetic Energy: 23.924582354724407 kJ/mol
Temperature: 119.89441096734801 K
Total Energy: -2899516.143366814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5998 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899541.2540121987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.2540121987 kJ/mol
Kinetic Energy: 24.779210165143013 kJ/mol
Temperature: 124.1772484441836 K
Total Energy: -2899516.4748020335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6000 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899540.355260237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.355260237 kJ/mol
Kinetic Energy: 24.112556517124176 kJ/mol
Temperature: 120.83641493397317 K
Total Energy: -2899516.24270372 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6002 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899537.501520729 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.501520729 kJ/mol
Kinetic Energy: 21.823402781039476 kJ/mol
Temperature: 109.36466864673311 K
Total Energy: -2899515.678117948 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6004 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899535.10174217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.10174217 kJ/mol
Kinetic Energy: 19.6814576536417 kJ/mol
Temperature: 98.63063594488217 K
Total Energy: -2899515.420284516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6006 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899535.524088922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.524088922 kJ/mol
Kinetic Energy: 20.415626481175423 kJ/mol
Temperature: 102.30981152348375 K
Total Energy: -2899515.108462441 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6008 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899537.7105059177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.7105059177 kJ/mol
Kinetic Energy: 22.486031264066696 kJ/mol
Temperature: 112.6853306539028 K
Total Energy: -2899515.2244746536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6010 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899538.227438267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.227438267 kJ/mol
Kinetic Energy: 23.081634059548378 kJ/mol
Temperature: 115.67010360734501 K
Total Energy: -2899515.1458042073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6012 / 10000 Time: 3.01 ps
Potential Energy QM region: -2899535.9872102537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9872102537 kJ/mol
Kinetic Energy: 19.82751675695181 kJ/mol
Temperature: 99.36258895865448 K
Total Energy: -2899516.159693497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6014 / 10000 Time: 3.01 ps
Potential Energy QM region: -2899533.969579828 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.969579828 kJ/mol
Kinetic Energy: 17.528485469520092 kJ/mol
Temperature: 87.84134282297437 K
Total Energy: -2899516.4410943585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6016 / 10000 Time: 3.01 ps
Potential Energy QM region: -2899534.8239970724 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8239970724 kJ/mol
Kinetic Energy: 18.234618730843067 kJ/mol
Temperature: 91.38002241936249 K
Total Energy: -2899516.5893783416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6018 / 10000 Time: 3.01 ps
Potential Energy QM region: -2899537.19105441 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.19105441 kJ/mol
Kinetic Energy: 20.581507325172424 kJ/mol
Temperature: 103.14109818031685 K
Total Energy: -2899516.6095470847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
QM/MM simulation completed!
Number of steps: 10000
Trajectory saved as trajectory_0_0.pdb
============================================================
Simulation Averages:
============================================================
QM Potential Energy: -2899528.875853756 ± 7.636423732647049 kJ/mol
QM/MM Interaction Energy: 0.0 ± 0.0 kJ/mol
MM Potential Energy: 0.0 ± 0.0 kJ/mol
Total Potential Energy: -2899528.875853756 ± 7.636423732647049 kJ/mol
Kinetic Energy: 32.916037574916736 ± 8.717316870504277 kJ/mol
Temperature: 164.95372324208736 ± 43.68550956955149 K
Total Energy: -2899495.9598161816 ± 11.604958946233038 kJ/mol
============================================================
Elapsed time: 8 minutes, 59 seconds
Performance: 0.80 ns/day
Trajectory saved as trajectory_0_0.pdb
* Info * Using 6-31G* basis set for RESP charges...                                                                       
* Info * Sum of partial charges is not a whole number.                                                                    
* Info * Compensating by removing -2.000e-06 from the largest charge.                                                     
                                                                                                                          
* Info * Using GAFF (v2.11) parameters.                                                                                   
         Reference: J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, D. A. Case, J. Comput. Chem. 2004,
         25, 1157-1174.
                                                                                                                          
* Info * Updated bond angle 4-6-7 (cd-cd-cc) to 126.500 deg                                                               
* Info * Updated bond angle 5-4-6 (cc-cd-cd) to 126.544 deg                                                               
* Info * Full molecule as QM region                                                                                       
QM region parameters written to qm_region.xml
No external MM atoms found in the system
* Info * System parameters written to qm_region_system.xml                                                                
* Info * System coordinates written to qm_region_system.pdb                                                               
QM/MM Simulation Parameters
============================================================
QM Driver: None
Ensemble: NVT
Integration method: LangevinIntegrator
Temperature: 250 K K
Friction: 1.0 /ps 1/ps
Timestep: 0.5 fs fs
Total simulation time in ns: 0.005
============================================================
current datapoints around the given starting structure 10 1 (2, 3, 5, 9) 
 allowed derivation from the given structure (18.0, 54.0) 
 ---------------------------------------
Step: 0 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899551.9245236013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899551.9245236013 kJ/mol
Kinetic Energy: 42.47712126374245 kJ/mol
Temperature: 212.86764207607328 K
Total Energy: -2899509.4474023376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899550.5679594395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.5679594395 kJ/mol
Kinetic Energy: 39.73154553771019 kJ/mol
Temperature: 199.1086063044882 K
Total Energy: -2899510.8364139018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 4 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899546.59403689 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.59403689 kJ/mol
Kinetic Energy: 37.19271183013916 kJ/mol
Temperature: 186.38562675984556 K
Total Energy: -2899509.40132506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 6 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899542.041085254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.041085254 kJ/mol
Kinetic Energy: 31.56091570854187 kJ/mol
Temperature: 158.1627358154707 K
Total Energy: -2899510.4801695454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 8 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899537.6312049585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6312049585 kJ/mol
Kinetic Energy: 26.93797355890274 kJ/mol
Temperature: 134.9955633336632 K
Total Energy: -2899510.6932313996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 10 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899533.123632069 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.123632069 kJ/mol
Kinetic Energy: 22.492013476788998 kJ/mol
Temperature: 112.71530960442271 K
Total Energy: -2899510.6316185924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 12 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899529.070117959 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.070117959 kJ/mol
Kinetic Energy: 19.19145727902651 kJ/mol
Temperature: 96.1750734854327 K
Total Energy: -2899509.87866068 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 14 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899526.775074007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.775074007 kJ/mol
Kinetic Energy: 16.78748147189617 kJ/mol
Temperature: 84.12791382754506 K
Total Energy: -2899509.987592535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 16 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899527.035980265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.035980265 kJ/mol
Kinetic Energy: 17.33857887238264 kJ/mol
Temperature: 86.88965475314639 K
Total Energy: -2899509.6974013927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 18 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899528.937942006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.937942006 kJ/mol
Kinetic Energy: 19.515530049800873 kJ/mol
Temperature: 97.7991149581933 K
Total Energy: -2899509.4224119564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 20 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899530.7372930637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7372930637 kJ/mol
Kinetic Energy: 21.090581625699997 kJ/mol
Temperature: 105.69224672265767 K
Total Energy: -2899509.646711438 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 22 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899531.090480258 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.090480258 kJ/mol
Kinetic Energy: 21.99804377555847 kJ/mol
Temperature: 110.23985546747491 K
Total Energy: -2899509.0924364827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 24 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899530.3411663794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3411663794 kJ/mol
Kinetic Energy: 21.13259443640709 kJ/mol
Temperature: 105.90278754289542 K
Total Energy: -2899509.208571943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 26 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899529.8129155324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8129155324 kJ/mol
Kinetic Energy: 20.339460253715515 kJ/mol
Temperature: 101.92811604217862 K
Total Energy: -2899509.4734552787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 28 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899529.647935876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.647935876 kJ/mol
Kinetic Energy: 20.065780624747276 kJ/mol
Temperature: 100.55661214621072 K
Total Energy: -2899509.5821552514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 30 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899528.8836784638 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8836784638 kJ/mol
Kinetic Energy: 19.374969713389874 kJ/mol
Temperature: 97.09471817962044 K
Total Energy: -2899509.5087087504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 32 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899528.1003883467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1003883467 kJ/mol
Kinetic Energy: 19.131684196181595 kJ/mol
Temperature: 95.87552975868597 K
Total Energy: -2899508.9687041505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 34 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899528.072792523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.072792523 kJ/mol
Kinetic Energy: 19.798485577106476 kJ/mol
Temperature: 99.21710360991835 K
Total Energy: -2899508.274306946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 36 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899529.4850498033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4850498033 kJ/mol
Kinetic Energy: 21.47442439943552 kJ/mol
Temperature: 107.61581648779531 K
Total Energy: -2899508.010625404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 38 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899532.7644902817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7644902817 kJ/mol
Kinetic Energy: 24.669733323156834 kJ/mol
Temperature: 123.62862187717035 K
Total Energy: -2899508.0947569585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 40 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899537.0130966823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0130966823 kJ/mol
Kinetic Energy: 28.523500442504883 kJ/mol
Temperature: 142.9411905117625 K
Total Energy: -2899508.4895962398 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 42 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899540.2874830365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.2874830365 kJ/mol
Kinetic Energy: 31.60185518860817 kJ/mol
Temperature: 158.36789780221233 K
Total Energy: -2899508.685627848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 44 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899541.6342470925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.6342470925 kJ/mol
Kinetic Energy: 33.41553074121475 kJ/mol
Temperature: 167.45685738535445 K
Total Energy: -2899508.2187163513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 46 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899542.2143398453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.2143398453 kJ/mol
Kinetic Energy: 33.45740497112274 kJ/mol
Temperature: 167.66670372896422 K
Total Energy: -2899508.756934874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 48 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899542.643173533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.643173533 kJ/mol
Kinetic Energy: 33.09084524959326 kJ/mol
Temperature: 165.82974535512434 K
Total Energy: -2899509.5523282834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 50 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899542.3943874384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.3943874384 kJ/mol
Kinetic Energy: 32.62332270666957 kJ/mol
Temperature: 163.48682713541618 K
Total Energy: -2899509.7710647318 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 52 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899541.1034668037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.1034668037 kJ/mol
Kinetic Energy: 31.45735129714012 kJ/mol
Temperature: 157.64373849639145 K
Total Energy: -2899509.6461155065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 54 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899539.399857596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.399857596 kJ/mol
Kinetic Energy: 30.98093408346176 kJ/mol
Temperature: 155.25624598505854 K
Total Energy: -2899508.4189235126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 56 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899538.2432274506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2432274506 kJ/mol
Kinetic Energy: 29.63263288140297 kJ/mol
Temperature: 148.49943928178564 K
Total Energy: -2899508.6105945692 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 58 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899538.1572630377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1572630377 kJ/mol
Kinetic Energy: 30.380229651927948 kJ/mol
Temperature: 152.24590695734295 K
Total Energy: -2899507.777033386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 60 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899538.5469781747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5469781747 kJ/mol
Kinetic Energy: 30.93855255842209 kJ/mol
Temperature: 155.04385740894088 K
Total Energy: -2899507.6084256163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 62 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899537.93841819 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.93841819 kJ/mol
Kinetic Energy: 29.905620276927948 kJ/mol
Temperature: 149.86747415498436 K
Total Energy: -2899508.032797913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 64 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899535.7980726366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7980726366 kJ/mol
Kinetic Energy: 27.92645627260208 kJ/mol
Temperature: 139.94919432931505 K
Total Energy: -2899507.871616364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.18037541760795764 kJ/mol
Step: 66 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899533.2985596047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2985596047 kJ/mol
Kinetic Energy: 25.386558890342712 kJ/mol
Temperature: 127.22088434051548 K
Total Energy: -2899507.9120007143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 68 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899531.7736153225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7736153225 kJ/mol
Kinetic Energy: 23.04763513803482 kJ/mol
Temperature: 115.4997231757055 K
Total Energy: -2899508.7259801845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 70 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899530.8479819964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8479819964 kJ/mol
Kinetic Energy: 21.646494179964066 kJ/mol
Temperature: 108.47811806012253 K
Total Energy: -2899509.2014878164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 72 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899529.906199321 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.906199321 kJ/mol
Kinetic Energy: 20.734054684638977 kJ/mol
Temperature: 103.90556610442484 K
Total Energy: -2899509.1721446365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 74 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899529.1479989053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1479989053 kJ/mol
Kinetic Energy: 20.891556978225708 kJ/mol
Temperature: 104.69486492835429 K
Total Energy: -2899508.256441927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 76 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899529.415509515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.415509515 kJ/mol
Kinetic Energy: 20.958972990512848 kJ/mol
Temperature: 105.03271003524443 K
Total Energy: -2899508.4565365245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 78 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899531.1997511303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1997511303 kJ/mol
Kinetic Energy: 22.092479959130287 kJ/mol
Temperature: 110.7131080591178 K
Total Energy: -2899509.107271171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 80 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899533.6355955517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6355955517 kJ/mol
Kinetic Energy: 24.395215064287186 kJ/mol
Temperature: 122.25291531481696 K
Total Energy: -2899509.2403804874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 82 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899535.3766431017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3766431017 kJ/mol
Kinetic Energy: 26.75805151462555 kJ/mol
Temperature: 134.0939113341082 K
Total Energy: -2899508.618591587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 84 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899535.6606166456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6606166456 kJ/mol
Kinetic Energy: 26.378111694008112 kJ/mol
Temperature: 132.1899006257678 K
Total Energy: -2899509.2825049516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 86 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899535.100994523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.100994523 kJ/mol
Kinetic Energy: 26.536375019699335 kJ/mol
Temperature: 132.9830132465085 K
Total Energy: -2899508.5646195034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 88 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899534.493250153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.493250153 kJ/mol
Kinetic Energy: 26.289841666817665 kJ/mol
Temperature: 131.7475487903561 K
Total Energy: -2899508.203408486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 90 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899533.9120590244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9120590244 kJ/mol
Kinetic Energy: 25.64269085228443 kJ/mol
Temperature: 128.50445076820066 K
Total Energy: -2899508.269368172 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 92 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899532.6327745775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6327745775 kJ/mol
Kinetic Energy: 24.732578814029694 kJ/mol
Temperature: 123.94356251013264 K
Total Energy: -2899507.9001957634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 94 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899531.1994861583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1994861583 kJ/mol
Kinetic Energy: 22.466631166636944 kJ/mol
Temperature: 112.58811001198886 K
Total Energy: -2899508.7328549917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 96 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899530.766192248 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.766192248 kJ/mol
Kinetic Energy: 21.381524305790663 kJ/mol
Temperature: 107.15026177753045 K
Total Energy: -2899509.3846679423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 98 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899532.3741016737 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3741016737 kJ/mol
Kinetic Energy: 23.515067323110998 kJ/mol
Temperature: 117.8421885807838 K
Total Energy: -2899508.8590343506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 100 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899535.8365865694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8365865694 kJ/mol
Kinetic Energy: 27.55705238506198 kJ/mol
Temperature: 138.0979828494656 K
Total Energy: -2899508.2795341844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 102 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899539.087363805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.087363805 kJ/mol
Kinetic Energy: 30.973833438009024 kJ/mol
Temperature: 155.22066217877003 K
Total Energy: -2899508.113530367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 104 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899540.347525353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.347525353 kJ/mol
Kinetic Energy: 31.72610080614686 kJ/mol
Temperature: 158.9905358449255 K
Total Energy: -2899508.621424547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.7375133094448549 kJ/mol
Step: 106 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899539.8014020026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8014020026 kJ/mol
Kinetic Energy: 31.308210007846355 kJ/mol
Temperature: 156.89633957566355 K
Total Energy: -2899508.4931919947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 108 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899538.4187487075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4187487075 kJ/mol
Kinetic Energy: 31.261086769402027 kJ/mol
Temperature: 156.66018862295775 K
Total Energy: -2899507.157661938 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 110 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899536.740328422 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.740328422 kJ/mol
Kinetic Energy: 29.01845234632492 kJ/mol
Temperature: 145.42156680781738 K
Total Energy: -2899507.7218760755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 112 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899533.755459427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.755459427 kJ/mol
Kinetic Energy: 25.590819835662842 kJ/mol
Temperature: 128.24450704621987 K
Total Energy: -2899508.1646395912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 114 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899529.6411773977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6411773977 kJ/mol
Kinetic Energy: 21.6463747699745 kJ/mol
Temperature: 108.477519655095 K
Total Energy: -2899507.9948026277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 116 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899526.0948424013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0948424013 kJ/mol
Kinetic Energy: 17.903320624493062 kJ/mol
Temperature: 89.71977227469955 K
Total Energy: -2899508.191521777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 118 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899524.69854994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.69854994 kJ/mol
Kinetic Energy: 16.340178831480443 kJ/mol
Temperature: 81.88632457839384 K
Total Energy: -2899508.3583711083 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 120 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899525.9968688884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9968688884 kJ/mol
Kinetic Energy: 17.111030977685004 kJ/mol
Temperature: 85.7493330373006 K
Total Energy: -2899508.8858379107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 122 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899528.874435226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.874435226 kJ/mol
Kinetic Energy: 19.55401312187314 kJ/mol
Temperature: 97.99196702933541 K
Total Energy: -2899509.320422104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 124 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899531.987853528 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.987853528 kJ/mol
Kinetic Energy: 23.000785775482655 kJ/mol
Temperature: 115.26494471043885 K
Total Energy: -2899508.9870677525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 126 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899534.6609685943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6609685943 kJ/mol
Kinetic Energy: 25.713003985583782 kJ/mol
Temperature: 128.85681435704842 K
Total Energy: -2899508.9479646087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 128 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899536.8879182953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8879182953 kJ/mol
Kinetic Energy: 27.678417466580868 kJ/mol
Temperature: 138.7061855233918 K
Total Energy: -2899509.2095008288 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 130 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899538.5052385833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5052385833 kJ/mol
Kinetic Energy: 29.023062467575073 kJ/mol
Temperature: 145.44466973030856 K
Total Energy: -2899509.4821761157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 132 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899538.760655195 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.760655195 kJ/mol
Kinetic Energy: 29.806800452060997 kJ/mol
Temperature: 149.37225361074863 K
Total Energy: -2899508.953854743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 134 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899537.4549666564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4549666564 kJ/mol
Kinetic Energy: 29.029389157891273 kJ/mol
Temperature: 145.47637497797336 K
Total Energy: -2899508.4255774985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 136 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899535.168307961 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.168307961 kJ/mol
Kinetic Energy: 26.997226014733315 kJ/mol
Temperature: 135.29249801719686 K
Total Energy: -2899508.171081946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 138 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899532.8927714867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8927714867 kJ/mol
Kinetic Energy: 25.2937433719635 kJ/mol
Temperature: 126.75575346634969 K
Total Energy: -2899507.5990281147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 140 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899531.4934241353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4934241353 kJ/mol
Kinetic Energy: 23.964339286088943 kJ/mol
Temperature: 120.0936467908682 K
Total Energy: -2899507.529084849 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 142 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899531.2215461396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2215461396 kJ/mol
Kinetic Energy: 24.39886723458767 kJ/mol
Temperature: 122.27121761161096 K
Total Energy: -2899506.822678905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 144 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899531.834226413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.834226413 kJ/mol
Kinetic Energy: 25.280975192785263 kJ/mol
Temperature: 126.69176767554242 K
Total Energy: -2899506.5532512204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 146 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899532.5082069384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5082069384 kJ/mol
Kinetic Energy: 25.373601406812668 kJ/mol
Temperature: 127.1559498796994 K
Total Energy: -2899507.1346055316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.3604828256899133 kJ/mol
Step: 148 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899533.582485101 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.582485101 kJ/mol
Kinetic Energy: 26.648344218730927 kJ/mol
Temperature: 133.54412988233256 K
Total Energy: -2899506.9341408825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 150 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899535.1271215687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1271215687 kJ/mol
Kinetic Energy: 28.57648567855358 kJ/mol
Temperature: 143.20671797518216 K
Total Energy: -2899506.55063589 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 152 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899536.365785651 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.365785651 kJ/mol
Kinetic Energy: 29.91493058949709 kJ/mol
Temperature: 149.91413137243748 K
Total Energy: -2899506.4508550614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 154 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899536.6745019224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6745019224 kJ/mol
Kinetic Energy: 29.75347799062729 kJ/mol
Temperature: 149.1050361935275 K
Total Energy: -2899506.921023932 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 156 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899536.4263514536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4263514536 kJ/mol
Kinetic Energy: 29.0592999458313 kJ/mol
Temperature: 145.62626834908713 K
Total Energy: -2899507.367051508 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 158 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899536.118181291 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.118181291 kJ/mol
Kinetic Energy: 28.481320755556226 kJ/mol
Temperature: 142.7298134165842 K
Total Energy: -2899507.6368605355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 160 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899535.8266276927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8266276927 kJ/mol
Kinetic Energy: 29.04215756058693 kJ/mol
Temperature: 145.54036188890421 K
Total Energy: -2899506.784470132 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 162 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899535.326748774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.326748774 kJ/mol
Kinetic Energy: 29.361522525548935 kJ/mol
Temperature: 147.1408109078258 K
Total Energy: -2899505.9652262484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 164 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899534.10262902 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.10262902 kJ/mol
Kinetic Energy: 28.032739639282227 kJ/mol
Temperature: 140.48181727983547 K
Total Energy: -2899506.0698893806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 166 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899532.418955584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.418955584 kJ/mol
Kinetic Energy: 25.78414136171341 kJ/mol
Temperature: 129.21330851365968 K
Total Energy: -2899506.6348142223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 168 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899531.0070390175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0070390175 kJ/mol
Kinetic Energy: 24.374524667859077 kJ/mol
Temperature: 122.14922853543462 K
Total Energy: -2899506.6325143497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 170 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899530.3208734766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3208734766 kJ/mol
Kinetic Energy: 23.960221841931343 kJ/mol
Temperature: 120.0730128448019 K
Total Energy: -2899506.3606516346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 172 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899529.9179009623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9179009623 kJ/mol
Kinetic Energy: 22.9874673448503 kJ/mol
Temperature: 115.19820141803775 K
Total Energy: -2899506.9304336174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 174 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899529.366593352 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.366593352 kJ/mol
Kinetic Energy: 21.670503687113523 kJ/mol
Temperature: 108.59843805880088 K
Total Energy: -2899507.696089665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 176 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899529.087599855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.087599855 kJ/mol
Kinetic Energy: 21.388938382267952 kJ/mol
Temperature: 107.18741629579672 K
Total Energy: -2899507.6986614726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 178 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899529.57809652 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.57809652 kJ/mol
Kinetic Energy: 22.633367002010345 kJ/mol
Temperature: 113.42368132825449 K
Total Energy: -2899506.944729518 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 180 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899531.287928749 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.287928749 kJ/mol
Kinetic Energy: 25.58783632516861 kJ/mol
Temperature: 128.2295556364934 K
Total Energy: -2899505.7000924237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 182 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899533.3131555775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3131555775 kJ/mol
Kinetic Energy: 27.959583938121796 kJ/mol
Temperature: 140.11520859386187 K
Total Energy: -2899505.3535716394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 184 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899534.558403149 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.558403149 kJ/mol
Kinetic Energy: 29.04331663250923 kJ/mol
Temperature: 145.54617040181085 K
Total Energy: -2899505.5150865163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 186 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899534.9927295013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9927295013 kJ/mol
Kinetic Energy: 29.62505766749382 kJ/mol
Temperature: 148.46147724775207 K
Total Energy: -2899505.367671834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 188 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899535.185758309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.185758309 kJ/mol
Kinetic Energy: 29.6953606903553 kJ/mol
Temperature: 148.81379016967594 K
Total Energy: -2899505.4903976186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 190 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899535.430677609 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.430677609 kJ/mol
Kinetic Energy: 29.2617574557662 kJ/mol
Temperature: 146.640853412252 K
Total Energy: -2899506.1689201533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 192 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899535.1059476463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1059476463 kJ/mol
Kinetic Energy: 29.55570486932993 kJ/mol
Temperature: 148.1139262325865 K
Total Energy: -2899505.550242777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 194 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899533.464951443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.464951443 kJ/mol
Kinetic Energy: 27.925334721803665 kJ/mol
Temperature: 139.9435738478223 K
Total Energy: -2899505.539616721 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 196 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899531.2339074677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2339074677 kJ/mol
Kinetic Energy: 25.881996870040894 kJ/mol
Temperature: 129.70369653201175 K
Total Energy: -2899505.3519105976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 198 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899529.636385208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.636385208 kJ/mol
Kinetic Energy: 24.562527775764465 kJ/mol
Temperature: 123.09137755806515 K
Total Energy: -2899505.073857432 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 200 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899529.2329135146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2329135146 kJ/mol
Kinetic Energy: 24.252247214317322 kJ/mol
Temperature: 121.53645364768067 K
Total Energy: -2899504.9806663003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 202 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899529.2387560327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2387560327 kJ/mol
Kinetic Energy: 23.920962870121002 kJ/mol
Temperature: 119.87627246996082 K
Total Energy: -2899505.3177931625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 204 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899528.769925398 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.769925398 kJ/mol
Kinetic Energy: 23.163565292954445 kJ/mol
Temperature: 116.08068954039929 K
Total Energy: -2899505.606360105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 206 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899528.366939625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.366939625 kJ/mol
Kinetic Energy: 22.017489045858383 kJ/mol
Temperature: 110.33730248636711 K
Total Energy: -2899506.349450579 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 208 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899529.2451993255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2451993255 kJ/mol
Kinetic Energy: 22.624124512076378 kJ/mol
Temperature: 113.37736399363712 K
Total Energy: -2899506.6210748134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 210 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899531.4543675855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4543675855 kJ/mol
Kinetic Energy: 25.272830426692963 kJ/mol
Temperature: 126.65095141724271 K
Total Energy: -2899506.181537159 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 212 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899533.3247947902 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3247947902 kJ/mol
Kinetic Energy: 26.296151503920555 kJ/mol
Temperature: 131.77916958070196 K
Total Energy: -2899507.0286432863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 214 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899533.692288715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.692288715 kJ/mol
Kinetic Energy: 27.14970025420189 kJ/mol
Temperature: 136.05659951153996 K
Total Energy: -2899506.5425884607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 216 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899532.595672166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.595672166 kJ/mol
Kinetic Energy: 25.404912441968918 kJ/mol
Temperature: 127.31286037707723 K
Total Energy: -2899507.190759724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 218 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899531.371444147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.371444147 kJ/mol
Kinetic Energy: 23.694571539759636 kJ/mol
Temperature: 118.7417467006351 K
Total Energy: -2899507.6768726073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 220 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899530.7811634704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7811634704 kJ/mol
Kinetic Energy: 23.257100075483322 kJ/mol
Temperature: 116.54942489761419 K
Total Energy: -2899507.524063395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 222 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899530.155020223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.155020223 kJ/mol
Kinetic Energy: 23.22012360394001 kJ/mol
Temperature: 116.36412292621067 K
Total Energy: -2899506.934896619 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 224 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899529.148947559 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.148947559 kJ/mol
Kinetic Energy: 22.167122278362513 kJ/mol
Temperature: 111.08716670578075 K
Total Energy: -2899506.9818252805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 226 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899528.5754652 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5754652 kJ/mol
Kinetic Energy: 21.449626959860325 kJ/mol
Temperature: 107.49154788543122 K
Total Energy: -2899507.12583824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 228 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899529.886451859 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.886451859 kJ/mol
Kinetic Energy: 22.805777072906494 kJ/mol
Temperature: 114.28768821407796 K
Total Energy: -2899507.080674786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 230 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899533.012534006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.012534006 kJ/mol
Kinetic Energy: 25.805245228111744 kJ/mol
Temperature: 129.3190673350028 K
Total Energy: -2899507.207288778 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 232 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899536.4064070485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4064070485 kJ/mol
Kinetic Energy: 28.83106031268835 kJ/mol
Temperature: 144.4824800910792 K
Total Energy: -2899507.575346736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 234 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899538.7298486177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7298486177 kJ/mol
Kinetic Energy: 31.65871036797762 kJ/mol
Temperature: 158.65281889884315 K
Total Energy: -2899507.0711382497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 236 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899539.812779652 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.812779652 kJ/mol
Kinetic Energy: 33.45060609281063 kJ/mol
Temperature: 167.63263218287062 K
Total Energy: -2899506.362173559 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 238 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899540.1635848503 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1635848503 kJ/mol
Kinetic Energy: 34.312352150678635 kJ/mol
Temperature: 171.9511416757277 K
Total Energy: -2899505.8512326996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.29986867600178346 kJ/mol
Step: 240 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899539.756544473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.756544473 kJ/mol
Kinetic Energy: 32.74946275353432 kJ/mol
Temperature: 164.1189588229838 K
Total Energy: -2899507.0070817196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 242 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899538.0818723966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0818723966 kJ/mol
Kinetic Energy: 31.852884873747826 kJ/mol
Temperature: 159.62589494460317 K
Total Energy: -2899506.228987523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 244 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899534.71821567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.71821567 kJ/mol
Kinetic Energy: 28.60944512486458 kJ/mol
Temperature: 143.37188923471248 K
Total Energy: -2899506.108770545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 246 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899530.4178589806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4178589806 kJ/mol
Kinetic Energy: 23.181330785155296 kJ/mol
Temperature: 116.16971860646136 K
Total Energy: -2899507.2365281954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 248 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899526.854579723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.854579723 kJ/mol
Kinetic Energy: 19.77050168067217 kJ/mol
Temperature: 99.07686656294229 K
Total Energy: -2899507.0840780423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 250 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899525.3051231066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3051231066 kJ/mol
Kinetic Energy: 18.281070239841938 kJ/mol
Temperature: 91.61280710197009 K
Total Energy: -2899507.0240528667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 252 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899525.4201881667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4201881667 kJ/mol
Kinetic Energy: 18.16617187485099 kJ/mol
Temperature: 91.03701139580258 K
Total Energy: -2899507.254016292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 254 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899526.3749303017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3749303017 kJ/mol
Kinetic Energy: 19.23374241217971 kJ/mol
Temperature: 96.38697900825065 K
Total Energy: -2899507.1411878895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 256 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899528.00651523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.00651523 kJ/mol
Kinetic Energy: 21.27584397792816 kJ/mol
Temperature: 106.62066086445918 K
Total Energy: -2899506.730671252 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 258 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899530.271243793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.271243793 kJ/mol
Kinetic Energy: 23.105304412543774 kJ/mol
Temperature: 115.78872398648872 K
Total Energy: -2899507.1659393804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 260 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899533.009994787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.009994787 kJ/mol
Kinetic Energy: 25.609189830720425 kJ/mol
Temperature: 128.33656548654065 K
Total Energy: -2899507.4008049564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 262 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899535.2032720586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2032720586 kJ/mol
Kinetic Energy: 27.635216921567917 kJ/mol
Temperature: 138.48969255306528 K
Total Energy: -2899507.568055137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 264 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899536.107958081 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.107958081 kJ/mol
Kinetic Energy: 28.400277636945248 kJ/mol
Temperature: 142.32367813594462 K
Total Energy: -2899507.7076804442 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 266 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899535.7115982543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7115982543 kJ/mol
Kinetic Energy: 28.231529355049133 kJ/mol
Temperature: 141.47802174956715 K
Total Energy: -2899507.480068899 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 268 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899534.8924823157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8924823157 kJ/mol
Kinetic Energy: 27.212401524186134 kJ/mol
Temperature: 136.37081740342225 K
Total Energy: -2899507.6800807915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 270 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899534.747052735 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.747052735 kJ/mol
Kinetic Energy: 27.13235415518284 kJ/mol
Temperature: 135.9696721707139 K
Total Energy: -2899507.61469858 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 272 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899551.345731332 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899551.345731332 kJ/mol
Kinetic Energy: 58.39529895782471 kJ/mol
Temperature: 292.6391720450676 K
Total Energy: -2899492.950432374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 274 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899547.137779831 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.137779831 kJ/mol
Kinetic Energy: 53.300018072128296 kJ/mol
Temperature: 267.10494572311364 K
Total Energy: -2899493.837761759 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 276 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899541.9351645773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.9351645773 kJ/mol
Kinetic Energy: 47.76436573266983 kJ/mol
Temperature: 239.36386474126178 K
Total Energy: -2899494.1707988447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 278 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899537.6107861986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6107861986 kJ/mol
Kinetic Energy: 41.23572766780853 kJ/mol
Temperature: 206.64658660449285 K
Total Energy: -2899496.375058531 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 280 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899533.2014567624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2014567624 kJ/mol
Kinetic Energy: 37.4458973556757 kJ/mol
Temperature: 187.65442756897096 K
Total Energy: -2899495.7555594067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 282 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899528.305137069 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.305137069 kJ/mol
Kinetic Energy: 31.94559209048748 kJ/mol
Temperature: 160.09048308155045 K
Total Energy: -2899496.3595449785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 284 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899524.766479961 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.766479961 kJ/mol
Kinetic Energy: 28.431866750121117 kJ/mol
Temperature: 142.48198217908518 K
Total Energy: -2899496.334613211 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 286 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899525.005608519 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.005608519 kJ/mol
Kinetic Energy: 28.307056099176407 kJ/mol
Temperature: 141.85651255727117 K
Total Energy: -2899496.69855242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 288 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899529.3633266757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3633266757 kJ/mol
Kinetic Energy: 32.56125630438328 kJ/mol
Temperature: 163.17579078658278 K
Total Energy: -2899496.8020703713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 290 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899535.0587305105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0587305105 kJ/mol
Kinetic Energy: 39.263596162199974 kJ/mol
Temperature: 196.7635490780971 K
Total Energy: -2899495.7951343483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 292 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899537.976495301 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.976495301 kJ/mol
Kinetic Energy: 42.03659802675247 kJ/mol
Temperature: 210.6600267775804 K
Total Energy: -2899495.939897274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 294 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899537.2761837053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2761837053 kJ/mol
Kinetic Energy: 41.71828952431679 kJ/mol
Temperature: 209.06487206016112 K
Total Energy: -2899495.557894181 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 296 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899535.3547837557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3547837557 kJ/mol
Kinetic Energy: 40.36770415306091 kJ/mol
Temperature: 202.29661858986117 K
Total Energy: -2899494.9870796027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 298 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899534.435137519 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.435137519 kJ/mol
Kinetic Energy: 39.131772607564926 kJ/mol
Temperature: 196.10293535451123 K
Total Energy: -2899495.3033649116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 300 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899533.3140931185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3140931185 kJ/mol
Kinetic Energy: 38.248752757906914 kJ/mol
Temperature: 191.6778154850178 K
Total Energy: -2899495.0653403606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 302 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899529.8942008996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8942008996 kJ/mol
Kinetic Energy: 35.25005078315735 kJ/mol
Temperature: 176.6502759610843 K
Total Energy: -2899494.6441501165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 304 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899525.6034097825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6034097825 kJ/mol
Kinetic Energy: 31.5751271545887 kJ/mol
Temperature: 158.23395431899633 K
Total Energy: -2899494.028282628 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 306 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899523.50417625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.50417625 kJ/mol
Kinetic Energy: 29.675898246467113 kJ/mol
Temperature: 148.71625708795432 K
Total Energy: -2899493.8282780037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 308 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899524.8904038873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8904038873 kJ/mol
Kinetic Energy: 30.83702279627323 kJ/mol
Temperature: 154.53505642558378 K
Total Energy: -2899494.053381091 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 310 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899528.3886040975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3886040975 kJ/mol
Kinetic Energy: 34.884568616747856 kJ/mol
Temperature: 174.8187175910765 K
Total Energy: -2899493.504035481 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 312 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899531.263460792 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.263460792 kJ/mol
Kinetic Energy: 37.18354184925556 kJ/mol
Temperature: 186.33967279332194 K
Total Energy: -2899494.079918943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 314 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899531.861291834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.861291834 kJ/mol
Kinetic Energy: 37.887033104896545 kJ/mol
Temperature: 189.86511237948466 K
Total Energy: -2899493.9742587293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 316 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899531.229444133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.229444133 kJ/mol
Kinetic Energy: 36.75494107604027 kJ/mol
Temperature: 184.1918051113329 K
Total Energy: -2899494.474503057 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 318 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899531.2513937824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2513937824 kJ/mol
Kinetic Energy: 36.260833233594894 kJ/mol
Temperature: 181.71565870066686 K
Total Energy: -2899494.990560549 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 320 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899531.6615287377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6615287377 kJ/mol
Kinetic Energy: 36.398095801472664 kJ/mol
Temperature: 182.40352921307817 K
Total Energy: -2899495.2634329363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 322 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899530.310467491 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.310467491 kJ/mol
Kinetic Energy: 34.10180941224098 kJ/mol
Temperature: 170.89603871785098 K
Total Energy: -2899496.2086580787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 324 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899526.9259778955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9259778955 kJ/mol
Kinetic Energy: 30.94000917673111 kJ/mol
Temperature: 155.05115703037524 K
Total Energy: -2899495.985968719 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 326 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899523.547603088 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.547603088 kJ/mol
Kinetic Energy: 27.294501461088657 kJ/mol
Temperature: 136.78224876842748 K
Total Energy: -2899496.253101627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 328 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899522.108478756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.108478756 kJ/mol
Kinetic Energy: 25.45722897350788 kJ/mol
Temperature: 127.57503672940466 K
Total Energy: -2899496.6512497826 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 330 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899522.5122596445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5122596445 kJ/mol
Kinetic Energy: 26.449778705835342 kJ/mol
Temperature: 132.54904897124013 K
Total Energy: -2899496.0624809386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 332 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899523.342046884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.342046884 kJ/mol
Kinetic Energy: 27.365820676088333 kJ/mol
Temperature: 137.13965418291954 K
Total Energy: -2899495.976226208 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 334 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899523.624337016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.624337016 kJ/mol
Kinetic Energy: 27.346755370497704 kJ/mol
Temperature: 137.04411129946143 K
Total Energy: -2899496.2775816456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 336 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899523.799737591 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.799737591 kJ/mol
Kinetic Energy: 27.106393352150917 kJ/mol
Temperature: 135.83957354907014 K
Total Energy: -2899496.6933442387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 338 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899525.4685764504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4685764504 kJ/mol
Kinetic Energy: 28.626486778259277 kJ/mol
Temperature: 143.45729089252924 K
Total Energy: -2899496.842089672 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 2.8807665771550486 kJ/mol
Step: 340 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899528.2428637147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2428637147 kJ/mol
Kinetic Energy: 30.953169584274292 kJ/mol
Temperature: 155.11710841406443 K
Total Energy: -2899497.2896941304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 342 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899529.8668302475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8668302475 kJ/mol
Kinetic Energy: 32.21204498410225 kJ/mol
Temperature: 161.425771290842 K
Total Energy: -2899497.6547852634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 344 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899529.3562651924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3562651924 kJ/mol
Kinetic Energy: 31.70176449418068 kJ/mol
Temperature: 158.86857811354102 K
Total Energy: -2899497.654500698 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 346 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899527.7508694814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7508694814 kJ/mol
Kinetic Energy: 30.819936960935593 kJ/mol
Temperature: 154.44943335667 K
Total Energy: -2899496.9309325204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 348 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899526.998282866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.998282866 kJ/mol
Kinetic Energy: 30.46546445786953 kJ/mol
Temperature: 152.6730482424348 K
Total Energy: -2899496.532818408 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 350 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899527.7882492803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7882492803 kJ/mol
Kinetic Energy: 31.266670018434525 kJ/mol
Temperature: 156.68816822753809 K
Total Energy: -2899496.521579262 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 352 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899528.910532193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.910532193 kJ/mol
Kinetic Energy: 33.001303136348724 kJ/mol
Temperature: 165.3810186536484 K
Total Energy: -2899495.9092290564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 354 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899528.7200803054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7200803054 kJ/mol
Kinetic Energy: 32.77843135595322 kJ/mol
Temperature: 164.2641305744512 K
Total Energy: -2899495.9416489494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 356 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899527.6882541045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6882541045 kJ/mol
Kinetic Energy: 31.7186598777771 kJ/mol
Temperature: 158.9532467624782 K
Total Energy: -2899495.9695942267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 358 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899527.426301902 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.426301902 kJ/mol
Kinetic Energy: 31.534524649381638 kJ/mol
Temperature: 158.03048103058433 K
Total Energy: -2899495.891777253 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 360 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899528.551644339 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.551644339 kJ/mol
Kinetic Energy: 32.772635728120804 kJ/mol
Temperature: 164.23508666576973 K
Total Energy: -2899495.779008611 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 362 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899529.261812845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.261812845 kJ/mol
Kinetic Energy: 34.907023683190346 kJ/mol
Temperature: 174.93124774622981 K
Total Energy: -2899494.3547891616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 364 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899527.5451733978 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5451733978 kJ/mol
Kinetic Energy: 32.9927674382925 kJ/mol
Temperature: 165.3382432991836 K
Total Energy: -2899494.5524059595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 366 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899524.37748107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.37748107 kJ/mol
Kinetic Energy: 29.334544330835342 kJ/mol
Temperature: 147.00561378228394 K
Total Energy: -2899495.042936739 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 368 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899522.295609922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.295609922 kJ/mol
Kinetic Energy: 27.867282211780548 kJ/mol
Temperature: 139.65265251046307 K
Total Energy: -2899494.4283277104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 370 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899522.4665658446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4665658446 kJ/mol
Kinetic Energy: 28.537972658872604 kJ/mol
Temperature: 143.01371582614726 K
Total Energy: -2899493.9285931857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 372 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899523.808429453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.808429453 kJ/mol
Kinetic Energy: 29.92371693253517 kJ/mol
Temperature: 149.9581627961626 K
Total Energy: -2899493.8847125205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 374 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899524.0738388547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0738388547 kJ/mol
Kinetic Energy: 29.370420038700104 kJ/mol
Temperature: 147.1853994436889 K
Total Energy: -2899494.703418816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 376 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899523.1258727815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1258727815 kJ/mol
Kinetic Energy: 28.43378097563982 kJ/mol
Temperature: 142.49157502955256 K
Total Energy: -2899494.692091806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 378 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899522.434444194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.434444194 kJ/mol
Kinetic Energy: 27.99719962850213 kJ/mol
Temperature: 140.3037139133869 K
Total Energy: -2899494.4372445657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.8471451414626728 kJ/mol
Step: 380 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899523.697736314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.697736314 kJ/mol
Kinetic Energy: 30.062427654862404 kJ/mol
Temperature: 150.65329051466153 K
Total Energy: -2899493.635308659 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 382 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899525.904703225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.904703225 kJ/mol
Kinetic Energy: 32.30434816330671 kJ/mol
Temperature: 161.88833465504413 K
Total Energy: -2899493.6003550617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 384 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899526.4233180312 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4233180312 kJ/mol
Kinetic Energy: 32.35766753554344 kJ/mol
Temperature: 162.15553659122378 K
Total Energy: -2899494.0656504957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 386 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899524.875106732 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.875106732 kJ/mol
Kinetic Energy: 30.076533645391464 kJ/mol
Temperature: 150.7239805438757 K
Total Energy: -2899494.7985730865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 388 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899523.3878563168 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3878563168 kJ/mol
Kinetic Energy: 29.210641264915466 kJ/mol
Temperature: 146.38469238498402 K
Total Energy: -2899494.177215052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 390 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899523.8172755353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8172755353 kJ/mol
Kinetic Energy: 29.30013996362686 kJ/mol
Temperature: 146.83320152112066 K
Total Energy: -2899494.5171355717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 392 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899525.930479452 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.930479452 kJ/mol
Kinetic Energy: 31.78559112548828 kJ/mol
Temperature: 159.2886625453187 K
Total Energy: -2899494.1448883265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 394 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899527.9626866346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9626866346 kJ/mol
Kinetic Energy: 33.32901206612587 kJ/mol
Temperature: 167.02328218501626 K
Total Energy: -2899494.6336745685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 396 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899528.6065299753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6065299753 kJ/mol
Kinetic Energy: 34.68570280075073 kJ/mol
Temperature: 173.8221317565987 K
Total Energy: -2899493.9208271746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 398 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899529.1892167917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1892167917 kJ/mol
Kinetic Energy: 35.62497492879629 kJ/mol
Temperature: 178.5291513760167 K
Total Energy: -2899493.564241863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 400 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899531.5612236285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5612236285 kJ/mol
Kinetic Energy: 38.493209823966026 kJ/mol
Temperature: 192.9028749450913 K
Total Energy: -2899493.0680138045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 402 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899535.065037082 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.065037082 kJ/mol
Kinetic Energy: 42.075462371110916 kJ/mol
Temperature: 210.85478953687965 K
Total Energy: -2899492.989574711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 404 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899536.5864326144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5864326144 kJ/mol
Kinetic Energy: 42.98735237121582 kJ/mol
Temperature: 215.42458778073498 K
Total Energy: -2899493.599080243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 406 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899535.103511193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.103511193 kJ/mol
Kinetic Energy: 41.163105487823486 kJ/mol
Temperature: 206.2826515788621 K
Total Energy: -2899493.940405705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 408 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899531.886943422 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.886943422 kJ/mol
Kinetic Energy: 38.80171301960945 kJ/mol
Temperature: 194.4488918566847 K
Total Energy: -2899493.085230402 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 410 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899528.8768720697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8768720697 kJ/mol
Kinetic Energy: 35.52690441906452 kJ/mol
Temperature: 178.03768591078003 K
Total Energy: -2899493.3499676506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 412 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899527.3795067784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3795067784 kJ/mol
Kinetic Energy: 34.45388813316822 kJ/mol
Temperature: 172.66042775644888 K
Total Energy: -2899492.9256186453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 414 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899526.6198379784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6198379784 kJ/mol
Kinetic Energy: 34.12194196879864 kJ/mol
Temperature: 170.9969299674435 K
Total Energy: -2899492.4978960096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 416 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899524.8763687722 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8763687722 kJ/mol
Kinetic Energy: 33.20913723111153 kJ/mol
Temperature: 166.42254765511905 K
Total Energy: -2899491.667231541 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 418 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899522.241119603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.241119603 kJ/mol
Kinetic Energy: 30.71223160624504 kJ/mol
Temperature: 153.90968432919732 K
Total Energy: -2899491.528887997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 420 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899520.8076553517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8076553517 kJ/mol
Kinetic Energy: 29.03669985383749 kJ/mol
Temperature: 145.5130114204089 K
Total Energy: -2899491.770955498 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 422 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899521.924506692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.924506692 kJ/mol
Kinetic Energy: 29.850901052355766 kJ/mol
Temperature: 149.5932570714257 K
Total Energy: -2899492.07360564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 424 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899524.1059933375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1059933375 kJ/mol
Kinetic Energy: 31.80304552614689 kJ/mol
Temperature: 159.37613262336325 K
Total Energy: -2899492.3029478113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 426 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899524.8575366316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8575366316 kJ/mol
Kinetic Energy: 32.451515197753906 kJ/mol
Temperature: 162.6258398974449 K
Total Energy: -2899492.406021434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 428 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899523.8079564655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8079564655 kJ/mol
Kinetic Energy: 31.346138417720795 kJ/mol
Temperature: 157.08641204143956 K
Total Energy: -2899492.461818048 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 430 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899521.8660106193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8660106193 kJ/mol
Kinetic Energy: 29.458360940217972 kJ/mol
Temperature: 147.62610191577787 K
Total Energy: -2899492.407649679 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 432 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899520.4811745016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4811745016 kJ/mol
Kinetic Energy: 28.125413477420807 kJ/mol
Temperature: 140.9462381449928 K
Total Energy: -2899492.355761024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 434 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899519.93080536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.93080536 kJ/mol
Kinetic Energy: 28.52512562274933 kJ/mol
Temperature: 142.9493348557362 K
Total Energy: -2899491.405679737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 436 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899519.108896699 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.108896699 kJ/mol
Kinetic Energy: 27.52637706696987 kJ/mol
Temperature: 137.94425815160633 K
Total Energy: -2899491.582519632 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 438 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899517.3195805224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.3195805224 kJ/mol
Kinetic Energy: 26.077463179826736 kJ/mol
Temperature: 130.6832462574057 K
Total Energy: -2899491.2421173425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 440 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899515.742215908 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.742215908 kJ/mol
Kinetic Energy: 25.34155809879303 kJ/mol
Temperature: 126.99536970807935 K
Total Energy: -2899490.4006578093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 442 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899516.3963434207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3963434207 kJ/mol
Kinetic Energy: 25.722913086414337 kJ/mol
Temperature: 128.9064723109337 K
Total Energy: -2899490.6734303343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 444 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899519.3812485095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.3812485095 kJ/mol
Kinetic Energy: 30.039186418056488 kJ/mol
Temperature: 150.53682058613015 K
Total Energy: -2899489.3420620915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 446 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899522.663424642 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.663424642 kJ/mol
Kinetic Energy: 33.424885749816895 kJ/mol
Temperature: 167.50373859018882 K
Total Energy: -2899489.238538892 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 448 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899524.219649654 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.219649654 kJ/mol
Kinetic Energy: 35.038987159729004 kJ/mol
Temperature: 175.5925626671852 K
Total Energy: -2899489.180662494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.027597986082830542 kJ/mol
Step: 450 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899523.909201054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.909201054 kJ/mol
Kinetic Energy: 35.014777302742004 kJ/mol
Temperature: 175.4712386457238 K
Total Energy: -2899488.894423751 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 452 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899523.034697085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.034697085 kJ/mol
Kinetic Energy: 33.38719220459461 kJ/mol
Temperature: 167.31484311294741 K
Total Energy: -2899489.6475048806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 454 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899522.589648903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.589648903 kJ/mol
Kinetic Energy: 32.83515128493309 kJ/mol
Temperature: 164.5483738842956 K
Total Energy: -2899489.754497618 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 456 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899521.835391501 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.835391501 kJ/mol
Kinetic Energy: 31.908618956804276 kJ/mol
Temperature: 159.90519783732591 K
Total Energy: -2899489.926772544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 458 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899519.3682549703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.3682549703 kJ/mol
Kinetic Energy: 29.28949525952339 kJ/mol
Temperature: 146.7798572031516 K
Total Energy: -2899490.078759711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 460 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899516.3093236587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3093236587 kJ/mol
Kinetic Energy: 26.2967726290226 kJ/mol
Temperature: 131.78228225481857 K
Total Energy: -2899490.0125510297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 462 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899515.204226206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.204226206 kJ/mol
Kinetic Energy: 24.872086256742477 kJ/mol
Temperature: 124.64268287184325 K
Total Energy: -2899490.3321399493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 464 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899517.0034626825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.0034626825 kJ/mol
Kinetic Energy: 27.232623040676117 kJ/mol
Temperature: 136.47215446220497 K
Total Energy: -2899489.770839642 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 466 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899519.645002926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.645002926 kJ/mol
Kinetic Energy: 29.03958699852228 kJ/mol
Temperature: 145.52747990751678 K
Total Energy: -2899490.6054159272 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 468 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899521.255283819 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.255283819 kJ/mol
Kinetic Energy: 30.573159247636795 kJ/mol
Temperature: 153.21274432539897 K
Total Energy: -2899490.6821245714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 470 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899521.8223351063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8223351063 kJ/mol
Kinetic Energy: 31.199098090524785 kJ/mol
Temperature: 156.34954177318468 K
Total Energy: -2899490.6232370157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 472 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899522.441139296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.441139296 kJ/mol
Kinetic Energy: 32.69720714725554 kJ/mol
Temperature: 163.8570877883449 K
Total Energy: -2899489.743932149 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 474 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899524.197742479 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.197742479 kJ/mol
Kinetic Energy: 34.73697581887245 kJ/mol
Temperature: 174.07907869991735 K
Total Energy: -2899489.46076666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 476 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899525.9675297095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9675297095 kJ/mol
Kinetic Energy: 35.91571480035782 kJ/mol
Temperature: 179.9861500867469 K
Total Energy: -2899490.051814909 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 478 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899525.9166441616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9166441616 kJ/mol
Kinetic Energy: 35.69632987678051 kJ/mol
Temperature: 178.88673586093392 K
Total Energy: -2899490.220314285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 480 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899524.4347246583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4347246583 kJ/mol
Kinetic Energy: 33.45242266356945 kJ/mol
Temperature: 167.64173565133999 K
Total Energy: -2899490.9823019947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 482 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899524.0001042727 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0001042727 kJ/mol
Kinetic Energy: 32.54146280884743 kJ/mol
Temperature: 163.07659868980676 K
Total Energy: -2899491.458641464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 484 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899525.991838245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.991838245 kJ/mol
Kinetic Energy: 34.48812144994736 kJ/mol
Temperature: 172.83198282436348 K
Total Energy: -2899491.5037167952 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 486 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899528.985310773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.985310773 kJ/mol
Kinetic Energy: 37.875837836414576 kJ/mol
Temperature: 189.80900899174875 K
Total Energy: -2899491.1094729365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.3907426869144734 kJ/mol
Step: 488 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899530.8583069206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8583069206 kJ/mol
Kinetic Energy: 41.123155407607555 kJ/mol
Temperature: 206.0824478192073 K
Total Energy: -2899489.735151513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 490 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899531.070665354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.070665354 kJ/mol
Kinetic Energy: 42.07560634613037 kJ/mol
Temperature: 210.85551104582368 K
Total Energy: -2899488.995059008 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 492 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899530.8751055086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8751055086 kJ/mol
Kinetic Energy: 41.91503241658211 kJ/mol
Temperature: 210.05081918477225 K
Total Energy: -2899488.960073092 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 494 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899531.080023286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.080023286 kJ/mol
Kinetic Energy: 42.16762763261795 kJ/mol
Temperature: 211.31666174748713 K
Total Energy: -2899488.9123956533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 496 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899530.8009618167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8009618167 kJ/mol
Kinetic Energy: 42.36300981044769 kJ/mol
Temperature: 212.29578985836045 K
Total Energy: -2899488.4379520062 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 498 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899528.5437075463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5437075463 kJ/mol
Kinetic Energy: 39.26329490542412 kJ/mol
Temperature: 196.76203937551773 K
Total Energy: -2899489.280412641 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 500 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899524.9725498296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9725498296 kJ/mol
Kinetic Energy: 36.803772158920765 kJ/mol
Temperature: 184.43651466705472 K
Total Energy: -2899488.1687776707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 502 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899522.577661721 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.577661721 kJ/mol
Kinetic Energy: 34.99202737212181 kJ/mol
Temperature: 175.35723082352592 K
Total Energy: -2899487.585634349 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 504 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899523.4441177235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4441177235 kJ/mol
Kinetic Energy: 36.078478038311005 kJ/mol
Temperature: 180.8018133343723 K
Total Energy: -2899487.365639685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 506 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899526.5415351707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5415351707 kJ/mol
Kinetic Energy: 39.377293169498444 kJ/mol
Temperature: 197.3333243626428 K
Total Energy: -2899487.1642420013 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 508 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899529.760806944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.760806944 kJ/mol
Kinetic Energy: 43.08114981651306 kJ/mol
Temperature: 215.8946394325221 K
Total Energy: -2899486.6796571277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 510 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899531.807794104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.807794104 kJ/mol
Kinetic Energy: 45.662536561489105 kJ/mol
Temperature: 228.83086706145315 K
Total Energy: -2899486.1452575424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 512 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899533.489377458 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.489377458 kJ/mol
Kinetic Energy: 46.334260657429695 kJ/mol
Temperature: 232.1971103513582 K
Total Energy: -2899487.1551168007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 514 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899535.8573647286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8573647286 kJ/mol
Kinetic Energy: 48.73055365681648 kJ/mol
Temperature: 244.2057687850518 K
Total Energy: -2899487.1268110718 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 516 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899537.745264588 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.745264588 kJ/mol
Kinetic Energy: 50.7042772769928 kJ/mol
Temperature: 254.09678495180432 K
Total Energy: -2899487.040987311 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 518 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899537.2327792468 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2327792468 kJ/mol
Kinetic Energy: 49.8560696542263 kJ/mol
Temperature: 249.8461212703327 K
Total Energy: -2899487.3767095925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 520 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899533.5383987194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5383987194 kJ/mol
Kinetic Energy: 46.84712889790535 kJ/mol
Temperature: 234.76727164755096 K
Total Energy: -2899486.6912698215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 522 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899528.2711282456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2711282456 kJ/mol
Kinetic Energy: 42.287816405296326 kJ/mol
Temperature: 211.9189695283089 K
Total Energy: -2899485.9833118403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 524 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899523.97012382 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.97012382 kJ/mol
Kinetic Energy: 39.33000511676073 kJ/mol
Temperature: 197.09634746813657 K
Total Energy: -2899484.6401187032 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 526 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899522.3443434243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3443434243 kJ/mol
Kinetic Energy: 37.76715078949928 kJ/mol
Temperature: 189.2643403627845 K
Total Energy: -2899484.577192635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 528 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899521.6186010963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6186010963 kJ/mol
Kinetic Energy: 36.18685518205166 kJ/mol
Temperature: 181.3449289306428 K
Total Energy: -2899485.4317459143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 530 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899521.074693555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.074693555 kJ/mol
Kinetic Energy: 35.8178071975708 kJ/mol
Temperature: 179.49550100492263 K
Total Energy: -2899485.2568863574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 532 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899521.246786152 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.246786152 kJ/mol
Kinetic Energy: 36.26840275526047 kJ/mol
Temperature: 181.75359220888623 K
Total Energy: -2899484.9783833968 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 534 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899523.460885589 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.460885589 kJ/mol
Kinetic Energy: 39.24277704954147 kJ/mol
Temperature: 196.65921725687468 K
Total Energy: -2899484.2181085395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 536 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899527.124378899 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.124378899 kJ/mol
Kinetic Energy: 43.17160627245903 kJ/mol
Temperature: 216.3479482235821 K
Total Energy: -2899483.9527726267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 538 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899529.8289542645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8289542645 kJ/mol
Kinetic Energy: 46.27136707305908 kJ/mol
Temperature: 231.88192870513603 K
Total Energy: -2899483.5575871915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 540 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899529.422051287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.422051287 kJ/mol
Kinetic Energy: 46.716340094804764 kJ/mol
Temperature: 234.111843424129 K
Total Energy: -2899482.705711192 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.391522312899415 kJ/mol
Step: 542 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899526.5522351987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5522351987 kJ/mol
Kinetic Energy: 43.57483146339655 kJ/mol
Temperature: 218.36865002885745 K
Total Energy: -2899482.9774037353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 544 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899523.418330376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.418330376 kJ/mol
Kinetic Energy: 40.049969136714935 kJ/mol
Temperature: 200.70433781088326 K
Total Energy: -2899483.3683612393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 546 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899521.095003254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.095003254 kJ/mol
Kinetic Energy: 37.63149729371071 kJ/mol
Temperature: 188.58453347077327 K
Total Energy: -2899483.46350596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 548 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899519.145068438 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.145068438 kJ/mol
Kinetic Energy: 36.495694398880005 kJ/mol
Temperature: 182.8926297613718 K
Total Energy: -2899482.649374039 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 550 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899517.027544788 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.027544788 kJ/mol
Kinetic Energy: 35.08617866039276 kJ/mol
Temperature: 175.82905570563648 K
Total Energy: -2899481.9413661277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 552 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899515.8103121705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.8103121705 kJ/mol
Kinetic Energy: 34.11240100860596 kJ/mol
Temperature: 170.94911689445422 K
Total Energy: -2899481.697911162 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 554 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899517.247438429 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.247438429 kJ/mol
Kinetic Energy: 35.58717720210552 kJ/mol
Temperature: 178.33973380916837 K
Total Energy: -2899481.660261227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 556 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899521.6260433923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6260433923 kJ/mol
Kinetic Energy: 40.74184110015631 kJ/mol
Temperature: 204.17154907884697 K
Total Energy: -2899480.884202292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 558 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899526.715136986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.715136986 kJ/mol
Kinetic Energy: 47.088996855542064 kJ/mol
Temperature: 235.97935618398185 K
Total Energy: -2899479.6261401307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 560 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899529.6682453505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6682453505 kJ/mol
Kinetic Energy: 49.299307614564896 kJ/mol
Temperature: 247.05599286581315 K
Total Energy: -2899480.368937736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 562 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899530.125684945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.125684945 kJ/mol
Kinetic Energy: 50.07460291683674 kJ/mol
Temperature: 250.9412675265547 K
Total Energy: -2899480.051082028 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 564 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899528.9923338653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9923338653 kJ/mol
Kinetic Energy: 48.875065699219704 kJ/mol
Temperature: 244.92996893804636 K
Total Energy: -2899480.117268166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.1049413369022307 kJ/mol
Step: 566 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899527.1531101917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1531101917 kJ/mol
Kinetic Energy: 46.78284478187561 kJ/mol
Temperature: 234.44512156310358 K
Total Energy: -2899480.37026541 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 568 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899524.3269360857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3269360857 kJ/mol
Kinetic Energy: 43.93464222550392 kJ/mol
Temperature: 220.1717870175396 K
Total Energy: -2899480.39229386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 570 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899519.5061629824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5061629824 kJ/mol
Kinetic Energy: 39.593212991952896 kJ/mol
Temperature: 198.41537376043465 K
Total Energy: -2899479.9129499905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 572 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899513.7053309134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.7053309134 kJ/mol
Kinetic Energy: 34.86520263552666 kJ/mol
Temperature: 174.72166791736038 K
Total Energy: -2899478.840128278 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 574 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899510.157756732 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.157756732 kJ/mol
Kinetic Energy: 31.001097157597542 kJ/mol
Temperature: 155.357290168859 K
Total Energy: -2899479.1566595742 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 576 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899510.8587103286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.8587103286 kJ/mol
Kinetic Energy: 31.839547753334045 kJ/mol
Temperature: 159.55905799120092 K
Total Energy: -2899479.0191625752 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 578 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899514.3330175844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.3330175844 kJ/mol
Kinetic Energy: 35.73429176211357 kJ/mol
Temperature: 179.07697608388682 K
Total Energy: -2899478.5987258223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 580 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899516.8407885986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.8407885986 kJ/mol
Kinetic Energy: 37.74645057320595 kJ/mol
Temperature: 189.16060437263897 K
Total Energy: -2899479.0943380254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 582 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899517.108527357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.108527357 kJ/mol
Kinetic Energy: 38.23186460137367 kJ/mol
Temperature: 191.59318305341014 K
Total Energy: -2899478.876662756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 584 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899516.484897832 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.484897832 kJ/mol
Kinetic Energy: 37.56867080926895 kJ/mol
Temperature: 188.26968808565385 K
Total Energy: -2899478.9162270227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 586 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899516.67366476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.67366476 kJ/mol
Kinetic Energy: 37.16310542821884 kJ/mol
Temperature: 186.23725877304148 K
Total Energy: -2899479.5105593316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 588 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899517.069037741 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.069037741 kJ/mol
Kinetic Energy: 37.92464756965637 kJ/mol
Temperature: 190.05361155699867 K
Total Energy: -2899479.1443901714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 590 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899515.777142931 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.777142931 kJ/mol
Kinetic Energy: 36.107683554291725 kJ/mol
Temperature: 180.94817234217393 K
Total Energy: -2899479.6694593765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 592 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899512.2998175398 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.2998175398 kJ/mol
Kinetic Energy: 32.45087903738022 kJ/mol
Temperature: 162.62265187634787 K
Total Energy: -2899479.8489385024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 594 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899509.1543362387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.1543362387 kJ/mol
Kinetic Energy: 29.915791496634483 kJ/mol
Temperature: 149.9184456778078 K
Total Energy: -2899479.238544742 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 596 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899509.2873467905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.2873467905 kJ/mol
Kinetic Energy: 30.39114275574684 kJ/mol
Temperature: 152.30059631972313 K
Total Energy: -2899478.896204035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 598 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899513.3069658657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.3069658657 kJ/mol
Kinetic Energy: 34.80624341964722 kJ/mol
Temperature: 174.4262027613065 K
Total Energy: -2899478.500722446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 600 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899518.5192517373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.5192517373 kJ/mol
Kinetic Energy: 39.53192088007927 kJ/mol
Temperature: 198.10821765041035 K
Total Energy: -2899478.987330857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 602 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899522.440064019 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.440064019 kJ/mol
Kinetic Energy: 42.61167562007904 kJ/mol
Temperature: 213.5419407976508 K
Total Energy: -2899479.828388399 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 604 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899525.375242557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.375242557 kJ/mol
Kinetic Energy: 45.323308646678925 kJ/mol
Temperature: 227.1308778860176 K
Total Energy: -2899480.05193391 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 606 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899528.5776605587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5776605587 kJ/mol
Kinetic Energy: 46.921633034944534 kJ/mol
Temperature: 235.14063781513966 K
Total Energy: -2899481.656027524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 608 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899532.284982169 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.284982169 kJ/mol
Kinetic Energy: 49.95058810710907 kJ/mol
Temperature: 250.31978614213293 K
Total Energy: -2899482.334394062 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 610 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899534.3338065473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3338065473 kJ/mol
Kinetic Energy: 52.71606485545635 kJ/mol
Temperature: 264.1785528646174 K
Total Energy: -2899481.617741692 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 612 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899532.7716790377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7716790377 kJ/mol
Kinetic Energy: 51.822368789464235 kJ/mol
Temperature: 259.69993075839693 K
Total Energy: -2899480.9493102483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 614 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899528.6773439636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6773439636 kJ/mol
Kinetic Energy: 48.788330137729645 kJ/mol
Temperature: 244.49530684444792 K
Total Energy: -2899479.889013826 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 616 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899525.697551485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.697551485 kJ/mol
Kinetic Energy: 45.381949082016945 kJ/mol
Temperature: 227.42474552180235 K
Total Energy: -2899480.315602403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 618 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899525.7788270046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7788270046 kJ/mol
Kinetic Energy: 45.73069402202964 kJ/mol
Temperature: 229.17242782365906 K
Total Energy: -2899480.0481329826 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 620 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899527.621624086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.621624086 kJ/mol
Kinetic Energy: 48.486756667494774 kJ/mol
Temperature: 242.98401719929979 K
Total Energy: -2899479.1348674186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 622 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899529.061667454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.061667454 kJ/mol
Kinetic Energy: 49.40381036698818 kJ/mol
Temperature: 247.57969253841298 K
Total Energy: -2899479.657857087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 624 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899529.6814255724 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6814255724 kJ/mol
Kinetic Energy: 50.16690346598625 kJ/mol
Temperature: 251.4038177106359 K
Total Energy: -2899479.5145221064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.5497672973622696 kJ/mol
Step: 626 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899530.4575987877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4575987877 kJ/mol
Kinetic Energy: 51.109680742025375 kJ/mol
Temperature: 256.12840284688554 K
Total Energy: -2899479.3479180457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 628 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899532.2223345186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2223345186 kJ/mol
Kinetic Energy: 52.78488031029701 kJ/mol
Temperature: 264.5234110653267 K
Total Energy: -2899479.4374542083 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 630 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899533.588806475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.588806475 kJ/mol
Kinetic Energy: 53.61973178386688 kJ/mol
Temperature: 268.7071424335408 K
Total Energy: -2899479.969074691 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 632 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899532.40922469 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.40922469 kJ/mol
Kinetic Energy: 51.21666359901428 kJ/mol
Temperature: 256.6645311868545 K
Total Energy: -2899481.192561091 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 634 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899528.6183909997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6183909997 kJ/mol
Kinetic Energy: 48.664187863469124 kJ/mol
Temperature: 243.87318669087824 K
Total Energy: -2899479.9542031363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 636 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899524.4325516457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4325516457 kJ/mol
Kinetic Energy: 45.14227183535695 kJ/mol
Temperature: 226.22363940072094 K
Total Energy: -2899479.2902798103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 638 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899522.0033818097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0033818097 kJ/mol
Kinetic Energy: 43.18266341090202 kJ/mol
Temperature: 216.40335939360594 K
Total Energy: -2899478.820718399 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 640 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899521.035185955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.035185955 kJ/mol
Kinetic Energy: 42.475674852728844 kJ/mol
Temperature: 212.8603936069497 K
Total Energy: -2899478.5595111023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 642 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899519.819810363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.819810363 kJ/mol
Kinetic Energy: 41.199992157518864 kJ/mol
Temperature: 206.4675035219432 K
Total Energy: -2899478.6198182055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 644 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899518.136555449 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.136555449 kJ/mol
Kinetic Energy: 38.1833286434412 kJ/mol
Temperature: 191.34995247154376 K
Total Energy: -2899479.9532268057 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 646 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899517.6871155333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6871155333 kJ/mol
Kinetic Energy: 36.83021467924118 kJ/mol
Temperature: 184.5690273417298 K
Total Energy: -2899480.856900854 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 648 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899518.96212173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.96212173 kJ/mol
Kinetic Energy: 38.00091704726219 kJ/mol
Temperature: 190.4358244607291 K
Total Energy: -2899480.961204683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 650 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899520.8908128254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8908128254 kJ/mol
Kinetic Energy: 40.632755279541016 kJ/mol
Temperature: 203.62488205604822 K
Total Energy: -2899480.258057546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 652 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899521.897437237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.897437237 kJ/mol
Kinetic Energy: 41.985854744911194 kJ/mol
Temperature: 210.40573452717842 K
Total Energy: -2899479.9115824923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 654 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899521.1889332603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1889332603 kJ/mol
Kinetic Energy: 40.204133838415146 kJ/mol
Temperature: 201.47691079996426 K
Total Energy: -2899480.984799422 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 656 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899519.829939702 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.829939702 kJ/mol
Kinetic Energy: 38.84833374619484 kJ/mol
Temperature: 194.68252454752752 K
Total Energy: -2899480.981605956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 658 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899519.1344972798 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1344972798 kJ/mol
Kinetic Energy: 38.46163037419319 kJ/mol
Temperature: 192.74461932862746 K
Total Energy: -2899480.6728669056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 660 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899518.9076571045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.9076571045 kJ/mol
Kinetic Energy: 37.950157552957535 kJ/mol
Temperature: 190.18145096402915 K
Total Energy: -2899480.9574995516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 662 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899518.1637698524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.1637698524 kJ/mol
Kinetic Energy: 37.62983265519142 kJ/mol
Temperature: 188.57619138764787 K
Total Energy: -2899480.533937197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 664 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899516.699367376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.699367376 kJ/mol
Kinetic Energy: 36.8116339892149 kJ/mol
Temperature: 184.4759130355723 K
Total Energy: -2899479.887733387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 666 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899515.8904007357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.8904007357 kJ/mol
Kinetic Energy: 37.15461504459381 kJ/mol
Temperature: 186.19471050496654 K
Total Energy: -2899478.735785691 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 668 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899516.6649292465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6649292465 kJ/mol
Kinetic Energy: 37.38243502378464 kJ/mol
Temperature: 187.3363957309276 K
Total Energy: -2899479.2824942227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 670 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899518.0971636083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.0971636083 kJ/mol
Kinetic Energy: 38.32623714208603 kJ/mol
Temperature: 192.0661167085285 K
Total Energy: -2899479.770926466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 672 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899518.5453436957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.5453436957 kJ/mol
Kinetic Energy: 38.484483540058136 kJ/mol
Temperature: 192.85914449857574 K
Total Energy: -2899480.0608601556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.9036289296702893 kJ/mol
Step: 674 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899517.1687850873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.1687850873 kJ/mol
Kinetic Energy: 36.088580429553986 kJ/mol
Temperature: 180.8524399338038 K
Total Energy: -2899481.0802046577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 676 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899515.1881122664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.1881122664 kJ/mol
Kinetic Energy: 34.428065329790115 kJ/mol
Temperature: 172.5310206991118 K
Total Energy: -2899480.7600469366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 678 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899514.201648034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.201648034 kJ/mol
Kinetic Energy: 33.78594370186329 kJ/mol
Temperature: 169.31312568183563 K
Total Energy: -2899480.4157043323 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 680 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899513.9721657233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.9721657233 kJ/mol
Kinetic Energy: 34.376913353800774 kJ/mol
Temperature: 172.2746803400565 K
Total Energy: -2899479.5952523695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 682 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899513.1865767757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.1865767757 kJ/mol
Kinetic Energy: 33.643917940557 kJ/mol
Temperature: 168.60138514895883 K
Total Energy: -2899479.542658835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 684 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899511.8092157794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.8092157794 kJ/mol
Kinetic Energy: 31.719413477927446 kJ/mol
Temperature: 158.95702331517995 K
Total Energy: -2899480.0898023015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 686 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899511.4712004303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.4712004303 kJ/mol
Kinetic Energy: 31.784501906484365 kJ/mol
Temperature: 159.28320408970376 K
Total Energy: -2899479.686698524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 688 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899513.153851568 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.153851568 kJ/mol
Kinetic Energy: 33.622349716722965 kJ/mol
Temperature: 168.49329927085014 K
Total Energy: -2899479.531501851 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 690 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899515.7369148275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.7369148275 kJ/mol
Kinetic Energy: 36.1861429810524 kJ/mol
Temperature: 181.34135984349928 K
Total Energy: -2899479.5507718464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 692 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899517.650985542 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.650985542 kJ/mol
Kinetic Energy: 37.858922213315964 kJ/mol
Temperature: 189.7242389156202 K
Total Energy: -2899479.792063329 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 694 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899518.056458082 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.056458082 kJ/mol
Kinetic Energy: 38.6817584335804 kJ/mol
Temperature: 193.84775766668932 K
Total Energy: -2899479.3746996485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 696 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899517.6215348253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6215348253 kJ/mol
Kinetic Energy: 38.543797075748444 kJ/mol
Temperature: 193.15638527455008 K
Total Energy: -2899479.0777377496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 698 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899517.3616611054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.3616611054 kJ/mol
Kinetic Energy: 37.57764831185341 kJ/mol
Temperature: 188.31467747641364 K
Total Energy: -2899479.7840127936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 700 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899517.702150196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.702150196 kJ/mol
Kinetic Energy: 38.59023132920265 kJ/mol
Temperature: 193.38908348361628 K
Total Energy: -2899479.1119188666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 702 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899517.741766471 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.741766471 kJ/mol
Kinetic Energy: 38.81786322593689 kJ/mol
Temperature: 194.52982616291084 K
Total Energy: -2899478.923903245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 704 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899517.134778096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.134778096 kJ/mol
Kinetic Energy: 37.493677496910095 kJ/mol
Temperature: 187.89387049024327 K
Total Energy: -2899479.641100599 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 706 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899517.29353526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.29353526 kJ/mol
Kinetic Energy: 38.16001623868942 kJ/mol
Temperature: 191.2331258956602 K
Total Energy: -2899479.1335190213 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 708 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899519.1289938255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1289938255 kJ/mol
Kinetic Energy: 39.98741543292999 kJ/mol
Temperature: 200.39085942459744 K
Total Energy: -2899479.1415783926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 710 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899522.458488671 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.458488671 kJ/mol
Kinetic Energy: 42.76863956451416 kJ/mol
Temperature: 214.32854176656778 K
Total Energy: -2899479.6898491066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 712 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899525.3140629344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3140629344 kJ/mol
Kinetic Energy: 44.85635042190552 kJ/mol
Temperature: 224.79078766101475 K
Total Energy: -2899480.4577125125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 714 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899526.191129368 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.191129368 kJ/mol
Kinetic Energy: 45.760901033878326 kJ/mol
Temperature: 229.3238056759026 K
Total Energy: -2899480.430228334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 716 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899525.5641346616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5641346616 kJ/mol
Kinetic Energy: 45.13639612495899 kJ/mol
Temperature: 226.19419417042462 K
Total Energy: -2899480.4277385366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 718 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899524.5305512086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5305512086 kJ/mol
Kinetic Energy: 43.89857465028763 kJ/mol
Temperature: 219.9910398420419 K
Total Energy: -2899480.6319765584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 720 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899523.037167239 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.037167239 kJ/mol
Kinetic Energy: 41.977002918720245 kJ/mol
Temperature: 210.36137494457785 K
Total Energy: -2899481.0601643203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 722 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899520.3772353544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3772353544 kJ/mol
Kinetic Energy: 40.08160123229027 kJ/mol
Temperature: 200.86285725379085 K
Total Energy: -2899480.295634122 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 724 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899516.3892584946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3892584946 kJ/mol
Kinetic Energy: 35.844576478004456 kJ/mol
Temperature: 179.62965118827907 K
Total Energy: -2899480.5446820166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 726 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899512.885502164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.885502164 kJ/mol
Kinetic Energy: 32.47283710539341 kJ/mol
Temperature: 162.73269139935348 K
Total Energy: -2899480.4126650584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 728 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899511.937964221 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.937964221 kJ/mol
Kinetic Energy: 32.1553498506546 kJ/mol
Temperature: 161.14165224004157 K
Total Energy: -2899479.7826143703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 730 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899514.072719045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.072719045 kJ/mol
Kinetic Energy: 34.533330254256725 kJ/mol
Temperature: 173.05853988115322 K
Total Energy: -2899479.5393887907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 732 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899518.3304100693 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.3304100693 kJ/mol
Kinetic Energy: 39.50115053541958 kJ/mol
Temperature: 197.95401674133964 K
Total Energy: -2899478.829259534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 734 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899523.0971919918 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0971919918 kJ/mol
Kinetic Energy: 44.717368856072426 kJ/mol
Temperature: 224.0943026514201 K
Total Energy: -2899478.3798231357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 736 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899527.6341487616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6341487616 kJ/mol
Kinetic Energy: 49.040209859609604 kJ/mol
Temperature: 245.757563816865 K
Total Energy: -2899478.593938902 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 738 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899531.8370738705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8370738705 kJ/mol
Kinetic Energy: 52.58266934752464 kJ/mol
Temperature: 263.51006153582296 K
Total Energy: -2899479.254404523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 740 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899535.3050258756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3050258756 kJ/mol
Kinetic Energy: 55.20323348045349 kJ/mol
Temperature: 276.64262069448347 K
Total Energy: -2899480.101792395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 742 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899536.9945584293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9945584293 kJ/mol
Kinetic Energy: 57.98925831913948 kJ/mol
Temperature: 290.60436105099575 K
Total Energy: -2899479.00530011 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.2584897097676448 kJ/mol
Step: 744 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899535.790863517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.790863517 kJ/mol
Kinetic Energy: 57.40831536054611 kJ/mol
Temperature: 287.6930536436827 K
Total Energy: -2899478.3825481567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 746 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899531.9611683963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9611683963 kJ/mol
Kinetic Energy: 52.254616647958755 kJ/mol
Temperature: 261.86607525436824 K
Total Energy: -2899479.7065517483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 748 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899527.6697626994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6697626994 kJ/mol
Kinetic Energy: 47.995030000805855 kJ/mol
Temperature: 240.51980368930037 K
Total Energy: -2899479.6747326986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 750 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899524.2522979737 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2522979737 kJ/mol
Kinetic Energy: 44.87057343125343 kJ/mol
Temperature: 224.8620641122676 K
Total Energy: -2899479.3817245425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 752 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899521.838936666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.838936666 kJ/mol
Kinetic Energy: 42.542792588472366 kJ/mol
Temperature: 213.19674394624175 K
Total Energy: -2899479.2961440776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 754 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899520.372889619 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.372889619 kJ/mol
Kinetic Energy: 41.68534582853317 kJ/mol
Temperature: 208.89977973200666 K
Total Energy: -2899478.6875437903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 756 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899519.457705076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.457705076 kJ/mol
Kinetic Energy: 41.05304026603699 kJ/mol
Temperature: 205.73107643583867 K
Total Energy: -2899478.40466481 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 758 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899519.375692419 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.375692419 kJ/mol
Kinetic Energy: 40.00023891031742 kJ/mol
Temperature: 200.45512233398173 K
Total Energy: -2899479.3754535085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 760 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899520.4211375345 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4211375345 kJ/mol
Kinetic Energy: 40.927028238773346 kJ/mol
Temperature: 205.09958629905924 K
Total Energy: -2899479.494109296 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 762 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899522.089566227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.089566227 kJ/mol
Kinetic Energy: 42.952175080776215 kJ/mol
Temperature: 215.24830213218527 K
Total Energy: -2899479.1373911463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 764 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899522.9138333253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9138333253 kJ/mol
Kinetic Energy: 43.48236249387264 kJ/mol
Temperature: 217.90525583164853 K
Total Energy: -2899479.4314708314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 766 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899522.6033402644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6033402644 kJ/mol
Kinetic Energy: 43.033024206757545 kJ/mol
Temperature: 215.65346524822363 K
Total Energy: -2899479.5703160577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 768 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899521.251476428 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.251476428 kJ/mol
Kinetic Energy: 41.55058544874191 kJ/mol
Temperature: 208.22444855517554 K
Total Energy: -2899479.7008909793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 770 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899519.423295239 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.423295239 kJ/mol
Kinetic Energy: 39.95889201760292 kJ/mol
Temperature: 200.24791866062873 K
Total Energy: -2899479.4644032214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.0653781412333632 kJ/mol
Step: 772 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899517.985980133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.985980133 kJ/mol
Kinetic Energy: 38.59477061033249 kJ/mol
Temperature: 193.41183140160322 K
Total Energy: -2899479.3912095227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 774 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899517.114719862 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.114719862 kJ/mol
Kinetic Energy: 37.498252511024475 kJ/mol
Temperature: 187.91679747865535 K
Total Energy: -2899479.616467351 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 776 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899516.951183231 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.951183231 kJ/mol
Kinetic Energy: 37.455680817365646 kJ/mol
Temperature: 187.70345590138433 K
Total Energy: -2899479.4955024137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 778 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899517.669540709 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.669540709 kJ/mol
Kinetic Energy: 38.27739316225052 kJ/mol
Temperature: 191.82134252167532 K
Total Energy: -2899479.3921475466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 780 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899519.398880991 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.398880991 kJ/mol
Kinetic Energy: 39.88252520561218 kJ/mol
Temperature: 199.86521798041076 K
Total Energy: -2899479.5163557855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 782 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899521.6406249367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6406249367 kJ/mol
Kinetic Energy: 42.01081380993128 kJ/mol
Temperature: 210.53081309091303 K
Total Energy: -2899479.6298111267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 784 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899523.401204952 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.401204952 kJ/mol
Kinetic Energy: 43.323981784284115 kJ/mol
Temperature: 217.11155495933392 K
Total Energy: -2899480.0772231678 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 786 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899523.8180505875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8180505875 kJ/mol
Kinetic Energy: 42.94313294067979 kJ/mol
Temperature: 215.20298882035095 K
Total Energy: -2899480.874917647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 788 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899522.9561626655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9561626655 kJ/mol
Kinetic Energy: 42.37652422487736 kJ/mol
Temperature: 212.3635152937971 K
Total Energy: -2899480.5796384406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 790 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899521.340567061 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.340567061 kJ/mol
Kinetic Energy: 39.69385236501694 kJ/mol
Temperature: 198.91971269411948 K
Total Energy: -2899481.646714696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 792 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899519.3040488507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.3040488507 kJ/mol
Kinetic Energy: 37.17456981539726 kJ/mol
Temperature: 186.29471080825274 K
Total Energy: -2899482.1294790353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 794 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899517.177048657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.177048657 kJ/mol
Kinetic Energy: 35.54725120961666 kJ/mol
Temperature: 178.13965076149947 K
Total Energy: -2899481.6297974475 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 796 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899515.3782500206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.3782500206 kJ/mol
Kinetic Energy: 33.45519582927227 kJ/mol
Temperature: 167.65563295009005 K
Total Energy: -2899481.9230541913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 798 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899514.8861502185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.8861502185 kJ/mol
Kinetic Energy: 33.36485713720322 kJ/mol
Temperature: 167.20291431481402 K
Total Energy: -2899481.5212930813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 800 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899516.1673332145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.1673332145 kJ/mol
Kinetic Energy: 34.84140360355377 kJ/mol
Temperature: 174.6024026830639 K
Total Energy: -2899481.325929611 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 802 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899518.48030316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.48030316 kJ/mol
Kinetic Energy: 37.83716922998428 kJ/mol
Temperature: 189.6152271433491 K
Total Energy: -2899480.64313393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 804 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899520.049964884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.049964884 kJ/mol
Kinetic Energy: 38.95805114507675 kJ/mol
Temperature: 195.2323566288896 K
Total Energy: -2899481.0919137388 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 806 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899520.1116275857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.1116275857 kJ/mol
Kinetic Energy: 38.779029190540314 kJ/mol
Temperature: 194.3352152923709 K
Total Energy: -2899481.332598395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 808 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899519.0320938127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0320938127 kJ/mol
Kinetic Energy: 37.69109518826008 kJ/mol
Temperature: 188.8831992679833 K
Total Energy: -2899481.3409986245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 810 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899518.2282403316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.2282403316 kJ/mol
Kinetic Energy: 37.515862479805946 kJ/mol
Temperature: 188.00504716272104 K
Total Energy: -2899480.712377852 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 812 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899518.217593163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.217593163 kJ/mol
Kinetic Energy: 37.73148334026337 kJ/mol
Temperature: 189.0855983578691 K
Total Energy: -2899480.4861098225 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 814 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899517.993454598 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.993454598 kJ/mol
Kinetic Energy: 37.31558120250702 kJ/mol
Temperature: 187.0013679588999 K
Total Energy: -2899480.6778733954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 816 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899517.289583164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.289583164 kJ/mol
Kinetic Energy: 36.56103324890137 kJ/mol
Temperature: 183.22006548503234 K
Total Energy: -2899480.728549915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 818 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899517.041127043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.041127043 kJ/mol
Kinetic Energy: 36.52221105992794 kJ/mol
Temperature: 183.02551398104285 K
Total Energy: -2899480.518915983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 820 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899518.647117777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.647117777 kJ/mol
Kinetic Energy: 37.670584708452225 kJ/mol
Temperature: 188.78041411341883 K
Total Energy: -2899480.9765330683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 822 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899522.199987468 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.199987468 kJ/mol
Kinetic Energy: 40.81281238794327 kJ/mol
Temperature: 204.52721090895332 K
Total Energy: -2899481.38717508 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 824 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899526.3896237123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3896237123 kJ/mol
Kinetic Energy: 45.00761967897415 kJ/mol
Temperature: 225.54885056906508 K
Total Energy: -2899481.3820040333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 826 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899529.024940208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.024940208 kJ/mol
Kinetic Energy: 47.91964381933212 kJ/mol
Temperature: 240.14201728998688 K
Total Energy: -2899481.1052963887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 828 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899529.3001214904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3001214904 kJ/mol
Kinetic Energy: 47.02673202753067 kJ/mol
Temperature: 235.66732545476268 K
Total Energy: -2899482.273389463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 830 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899528.480007445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.480007445 kJ/mol
Kinetic Energy: 46.83771875500679 kJ/mol
Temperature: 234.7201141455635 K
Total Energy: -2899481.64228869 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 832 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899527.666929262 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.666929262 kJ/mol
Kinetic Energy: 46.282436311244965 kJ/mol
Temperature: 231.93740051118374 K
Total Energy: -2899481.384492951 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 834 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899526.5111340513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5111340513 kJ/mol
Kinetic Energy: 44.98042666912079 kJ/mol
Temperature: 225.41257693007492 K
Total Energy: -2899481.530707382 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 836 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899523.913825244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.913825244 kJ/mol
Kinetic Energy: 43.55754625797272 kJ/mol
Temperature: 218.28202784703572 K
Total Energy: -2899480.356278986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 838 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899520.3375358353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3375358353 kJ/mol
Kinetic Energy: 40.05953946709633 kJ/mol
Temperature: 200.75229806811274 K
Total Energy: -2899480.2779963682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 840 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899517.9525478575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.9525478575 kJ/mol
Kinetic Energy: 37.5738380625844 kJ/mol
Temperature: 188.29558299087682 K
Total Energy: -2899480.378709795 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 842 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899518.753299179 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.753299179 kJ/mol
Kinetic Energy: 38.89179313182831 kJ/mol
Temperature: 194.90031465831282 K
Total Energy: -2899479.861506047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 844 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899521.9129463555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9129463555 kJ/mol
Kinetic Energy: 42.48395738005638 kJ/mol
Temperature: 212.90190023475756 K
Total Energy: -2899479.4289889755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 846 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899525.6398535785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6398535785 kJ/mol
Kinetic Energy: 47.13798141479492 kJ/mol
Temperature: 236.22483486323483 K
Total Energy: -2899478.5018721637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 848 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899528.3740015384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3740015384 kJ/mol
Kinetic Energy: 49.05807898938656 kJ/mol
Temperature: 245.84711224689994 K
Total Energy: -2899479.315922549 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 850 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899530.8149612956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8149612956 kJ/mol
Kinetic Energy: 50.54606697126292 kJ/mol
Temperature: 253.30393803254753 K
Total Energy: -2899480.268894324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 852 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899533.793361599 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.793361599 kJ/mol
Kinetic Energy: 52.47839041054249 kJ/mol
Temperature: 262.9874834803148 K
Total Energy: -2899481.3149711885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 854 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899536.112510224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.112510224 kJ/mol
Kinetic Energy: 55.80165183544159 kJ/mol
Temperature: 279.641503396784 K
Total Energy: -2899480.3108583884 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 856 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899535.685143085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.685143085 kJ/mol
Kinetic Energy: 54.076631128787994 kJ/mol
Temperature: 270.9968241098383 K
Total Energy: -2899481.6085119564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 858 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899532.2263250025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2263250025 kJ/mol
Kinetic Energy: 50.55221086740494 kJ/mol
Temperature: 253.33472723497 K
Total Energy: -2899481.674114135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 860 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899527.875008934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.875008934 kJ/mol
Kinetic Energy: 46.77732565999031 kJ/mol
Temperature: 234.4174633219822 K
Total Energy: -2899481.097683274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 862 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899525.118899357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.118899357 kJ/mol
Kinetic Energy: 45.34407031536102 kJ/mol
Temperature: 227.23492183547646 K
Total Energy: -2899479.7748290417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 864 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899524.522829899 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.522829899 kJ/mol
Kinetic Energy: 44.17292116582394 kJ/mol
Temperature: 221.3658857387635 K
Total Energy: -2899480.3499087333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 866 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899524.842122628 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.842122628 kJ/mol
Kinetic Energy: 43.99524447321892 kJ/mol
Temperature: 220.4754859781048 K
Total Energy: -2899480.8468781547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 868 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899525.1095742476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1095742476 kJ/mol
Kinetic Energy: 43.94367843866348 kJ/mol
Temperature: 220.21707062742996 K
Total Energy: -2899481.165895809 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 870 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899526.0395403695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0395403695 kJ/mol
Kinetic Energy: 45.27613922953606 kJ/mol
Temperature: 226.89449551577735 K
Total Energy: -2899480.76340114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 872 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899528.712085953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.712085953 kJ/mol
Kinetic Energy: 48.603892639279366 kJ/mol
Temperature: 243.5710263320811 K
Total Energy: -2899480.1081933137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 874 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899532.1918698573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1918698573 kJ/mol
Kinetic Energy: 51.427211582660675 kJ/mol
Temperature: 257.71966043029823 K
Total Energy: -2899480.7646582746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 876 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899533.77894906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.77894906 kJ/mol
Kinetic Energy: 52.806557327508926 kJ/mol
Temperature: 264.63204214492583 K
Total Energy: -2899480.9723917325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 878 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899532.063208648 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.063208648 kJ/mol
Kinetic Energy: 51.838675640523434 kJ/mol
Temperature: 259.78165006590615 K
Total Energy: -2899480.2245330075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 880 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899528.478112263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.478112263 kJ/mol
Kinetic Energy: 48.00427982211113 kJ/mol
Temperature: 240.56615776397163 K
Total Energy: -2899480.473832441 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 882 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899525.260753869 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.260753869 kJ/mol
Kinetic Energy: 45.4264520406723 kJ/mol
Temperature: 227.64776534029608 K
Total Energy: -2899479.8343018284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 884 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899523.1849870426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1849870426 kJ/mol
Kinetic Energy: 42.948193311691284 kJ/mol
Temperature: 215.22834810114023 K
Total Energy: -2899480.236793731 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 886 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899521.471275036 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.471275036 kJ/mol
Kinetic Energy: 41.70966190099716 kJ/mol
Temperature: 209.02163603619974 K
Total Energy: -2899479.761613135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 888 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899519.617318966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.617318966 kJ/mol
Kinetic Energy: 39.09469199180603 kJ/mol
Temperature: 195.91711148018803 K
Total Energy: -2899480.522626974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 890 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899518.642612337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.642612337 kJ/mol
Kinetic Energy: 38.035833954811096 kJ/mol
Temperature: 190.61080523996725 K
Total Energy: -2899480.6067783823 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 892 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899519.848370171 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.848370171 kJ/mol
Kinetic Energy: 39.86121892929077 kJ/mol
Temperature: 199.75844481247879 K
Total Energy: -2899479.987151242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 894 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899522.9770587627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9770587627 kJ/mol
Kinetic Energy: 42.40689358115196 kJ/mol
Temperature: 212.51570671047534 K
Total Energy: -2899480.5701651815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 896 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899525.573269427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.573269427 kJ/mol
Kinetic Energy: 45.46038943529129 kJ/mol
Temperature: 227.81783743924774 K
Total Energy: -2899480.1128799915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 898 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899525.747416761 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.747416761 kJ/mol
Kinetic Energy: 45.12595456838608 kJ/mol
Temperature: 226.1418678954523 K
Total Energy: -2899480.6214621924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 900 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899524.451758811 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.451758811 kJ/mol
Kinetic Energy: 43.38742072880268 kJ/mol
Temperature: 217.42946959511195 K
Total Energy: -2899481.064338082 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 902 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899523.5101071326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5101071326 kJ/mol
Kinetic Energy: 42.16383281350136 kJ/mol
Temperature: 211.2976445878157 K
Total Energy: -2899481.346274319 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 904 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899522.735983199 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.735983199 kJ/mol
Kinetic Energy: 41.78858766704798 kJ/mol
Temperature: 209.41716052605318 K
Total Energy: -2899480.947395532 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 906 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899520.985986477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.985986477 kJ/mol
Kinetic Energy: 40.42908425629139 kJ/mol
Temperature: 202.6042156552068 K
Total Energy: -2899480.556902221 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 908 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899518.601899728 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.601899728 kJ/mol
Kinetic Energy: 37.05923402309418 kJ/mol
Temperature: 185.71672300154395 K
Total Energy: -2899481.542665705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 910 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899517.012336358 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.012336358 kJ/mol
Kinetic Energy: 34.37470734119415 kJ/mol
Temperature: 172.26362524291267 K
Total Energy: -2899482.637629017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 912 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899518.026400674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.026400674 kJ/mol
Kinetic Energy: 35.30242572724819 kJ/mol
Temperature: 176.91274503904418 K
Total Energy: -2899482.723974947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 914 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899521.1550489734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1550489734 kJ/mol
Kinetic Energy: 37.81667172908783 kJ/mol
Temperature: 189.51250703062797 K
Total Energy: -2899483.3383772443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 916 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899524.0698187244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0698187244 kJ/mol
Kinetic Energy: 40.914926290512085 kJ/mol
Temperature: 205.0389392233098 K
Total Energy: -2899483.154892434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 918 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899525.6467520553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6467520553 kJ/mol
Kinetic Energy: 42.015076614916325 kJ/mol
Temperature: 210.55217549068965 K
Total Energy: -2899483.6316754404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.857473863029194 kJ/mol
Step: 920 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899526.4882921283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4882921283 kJ/mol
Kinetic Energy: 43.27559858560562 kJ/mol
Temperature: 216.86908990726883 K
Total Energy: -2899483.2126935427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 922 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899526.983122961 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.983122961 kJ/mol
Kinetic Energy: 43.37755990028381 kJ/mol
Temperature: 217.38005355058542 K
Total Energy: -2899483.605563061 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 924 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899526.405062391 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.405062391 kJ/mol
Kinetic Energy: 41.84443986415863 kJ/mol
Temperature: 209.6970553294202 K
Total Energy: -2899484.560622527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 926 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899524.0453440263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0453440263 kJ/mol
Kinetic Energy: 39.56044027209282 kJ/mol
Temperature: 198.25113825215436 K
Total Energy: -2899484.484903754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 928 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899520.0269871796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0269871796 kJ/mol
Kinetic Energy: 35.047003626823425 kJ/mol
Temperature: 175.63273597454224 K
Total Energy: -2899484.979983553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 930 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899515.900192226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.900192226 kJ/mol
Kinetic Energy: 31.083437889814377 kJ/mol
Temperature: 155.76992824301155 K
Total Energy: -2899484.816754336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 932 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899513.4537533387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.4537533387 kJ/mol
Kinetic Energy: 29.040379092097282 kJ/mol
Temperature: 145.5314493641701 K
Total Energy: -2899484.4133742466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 934 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899513.16529984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.16529984 kJ/mol
Kinetic Energy: 28.479757592082024 kJ/mol
Temperature: 142.72197986023588 K
Total Energy: -2899484.6855422477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 936 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899514.1556613534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.1556613534 kJ/mol
Kinetic Energy: 29.427504032850266 kJ/mol
Temperature: 147.47146721084246 K
Total Energy: -2899484.7281573205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 938 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899515.101416241 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.101416241 kJ/mol
Kinetic Energy: 29.706675171852112 kJ/mol
Temperature: 148.87049097533048 K
Total Energy: -2899485.394741069 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 940 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899516.316555021 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.316555021 kJ/mol
Kinetic Energy: 30.372282698750496 kJ/mol
Temperature: 152.20608200842352 K
Total Energy: -2899485.944272322 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 942 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899518.1613612995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.1613612995 kJ/mol
Kinetic Energy: 32.4180167960003 kJ/mol
Temperature: 162.45796774456684 K
Total Energy: -2899485.7433445035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 944 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899520.5349868564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5349868564 kJ/mol
Kinetic Energy: 34.39453938603401 kJ/mol
Temperature: 172.3630105236711 K
Total Energy: -2899486.1404474704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 946 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899522.338684048 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.338684048 kJ/mol
Kinetic Energy: 35.986860901117325 kJ/mol
Temperature: 180.34268796551578 K
Total Energy: -2899486.351823147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 948 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899522.9704206083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9704206083 kJ/mol
Kinetic Energy: 36.49698254466057 kJ/mol
Temperature: 182.89908510831626 K
Total Energy: -2899486.4734380636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 950 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899522.6379684457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6379684457 kJ/mol
Kinetic Energy: 36.031599298119545 kJ/mol
Temperature: 180.566887647528 K
Total Energy: -2899486.6063691475 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 952 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899522.432271858 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.432271858 kJ/mol
Kinetic Energy: 34.71737253665924 kJ/mol
Temperature: 173.98083982831943 K
Total Energy: -2899487.7148993216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 954 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899523.3336291458 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3336291458 kJ/mol
Kinetic Energy: 35.108279690146446 kJ/mol
Temperature: 175.93981165969254 K
Total Energy: -2899488.2253494556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 956 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899525.1679519922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1679519922 kJ/mol
Kinetic Energy: 36.091428607702255 kJ/mol
Temperature: 180.86671314603186 K
Total Energy: -2899489.0765233845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 958 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899527.4707998545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4707998545 kJ/mol
Kinetic Energy: 38.08712089061737 kJ/mol
Temperature: 190.86782192964833 K
Total Energy: -2899489.383678964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 960 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899529.7989326096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7989326096 kJ/mol
Kinetic Energy: 40.582783967256546 kJ/mol
Temperature: 203.3744584138387 K
Total Energy: -2899489.2161486424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 962 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899532.1994715305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1994715305 kJ/mol
Kinetic Energy: 43.545318365097046 kJ/mol
Temperature: 218.22074961897874 K
Total Energy: -2899488.6541531654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 964 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899534.5674935593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5674935593 kJ/mol
Kinetic Energy: 45.67433109134436 kJ/mol
Temperature: 228.88997355654953 K
Total Energy: -2899488.893162468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 966 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899536.133563761 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.133563761 kJ/mol
Kinetic Energy: 47.27415181696415 kJ/mol
Temperature: 236.9072321530685 K
Total Energy: -2899488.859411944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 968 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899536.068779322 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.068779322 kJ/mol
Kinetic Energy: 46.896131083369255 kJ/mol
Temperature: 235.01283865788363 K
Total Energy: -2899489.1726482385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 970 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899534.0775266164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0775266164 kJ/mol
Kinetic Energy: 46.03351880609989 kJ/mol
Temperature: 230.68998823805217 K
Total Energy: -2899488.0440078103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 972 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899531.3113404317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3113404317 kJ/mol
Kinetic Energy: 42.52660749852657 kJ/mol
Temperature: 213.11563482606013 K
Total Energy: -2899488.784732933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 974 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899528.965593567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.965593567 kJ/mol
Kinetic Energy: 39.47932433709502 kJ/mol
Temperature: 197.84463806325113 K
Total Energy: -2899489.48626923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 976 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899527.571777111 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.571777111 kJ/mol
Kinetic Energy: 36.50369156897068 kJ/mol
Temperature: 182.93270636472528 K
Total Energy: -2899491.068085542 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 978 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899526.893744899 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.893744899 kJ/mol
Kinetic Energy: 35.55596104264259 kJ/mol
Temperature: 178.18329876691854 K
Total Energy: -2899491.3377838563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 980 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899526.650691129 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.650691129 kJ/mol
Kinetic Energy: 35.48762375116348 kJ/mol
Temperature: 177.84083680927546 K
Total Energy: -2899491.1630673776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 982 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899527.1249567727 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1249567727 kJ/mol
Kinetic Energy: 35.56237155199051 kJ/mol
Temperature: 178.21542406093093 K
Total Energy: -2899491.5625852207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 984 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899528.7330867806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7330867806 kJ/mol
Kinetic Energy: 36.294344544410706 kJ/mol
Temperature: 181.8835955453496 K
Total Energy: -2899492.4387422362 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 986 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899531.1763053522 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1763053522 kJ/mol
Kinetic Energy: 38.87785506248474 kJ/mol
Temperature: 194.830466140617 K
Total Energy: -2899492.2984502898 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 988 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899533.0880361754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0880361754 kJ/mol
Kinetic Energy: 41.52934169769287 kJ/mol
Temperature: 208.11798872315015 K
Total Energy: -2899491.5586944777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.0551982155093795 kJ/mol
Step: 990 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899533.152346277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.152346277 kJ/mol
Kinetic Energy: 41.761402010917664 kJ/mol
Temperature: 209.28092373912924 K
Total Energy: -2899491.390944266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 992 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899531.5724459067 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5724459067 kJ/mol
Kinetic Energy: 40.81302061676979 kJ/mol
Temperature: 204.52825441609306 K
Total Energy: -2899490.75942529 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 994 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899529.459926601 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.459926601 kJ/mol
Kinetic Energy: 38.13036924600601 kJ/mol
Temperature: 191.08455449441152 K
Total Energy: -2899491.329557355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 996 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899527.5673596305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5673596305 kJ/mol
Kinetic Energy: 36.412404894828796 kJ/mol
Temperature: 182.47523706126435 K
Total Energy: -2899491.1549547357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 998 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899525.7738924664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7738924664 kJ/mol
Kinetic Energy: 34.10358589887619 kJ/mol
Temperature: 170.90494131082258 K
Total Energy: -2899491.6703065676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1000 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899523.5162609564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5162609564 kJ/mol
Kinetic Energy: 32.18100270628929 kJ/mol
Temperature: 161.27020763007303 K
Total Energy: -2899491.33525825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1002 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899521.197159838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.197159838 kJ/mol
Kinetic Energy: 30.318830102682114 kJ/mol
Temperature: 151.9382124412447 K
Total Energy: -2899490.8783297352 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1004 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899520.163672019 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.163672019 kJ/mol
Kinetic Energy: 28.360452383756638 kJ/mol
Temperature: 142.12409992797933 K
Total Energy: -2899491.803219635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1006 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899521.5222408306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5222408306 kJ/mol
Kinetic Energy: 29.66890012472868 kJ/mol
Temperature: 148.68118706368944 K
Total Energy: -2899491.853340706 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1008 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899524.3988675643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3988675643 kJ/mol
Kinetic Energy: 32.308850437402725 kJ/mol
Temperature: 161.91089711790144 K
Total Energy: -2899492.090017127 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1010 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899526.4474447905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4474447905 kJ/mol
Kinetic Energy: 34.58207505941391 kJ/mol
Temperature: 173.30281706916793 K
Total Energy: -2899491.865369731 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1012 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899526.6046364736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6046364736 kJ/mol
Kinetic Energy: 34.16880002617836 kJ/mol
Temperature: 171.23175200551793 K
Total Energy: -2899492.4358364474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1014 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899525.983276012 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.983276012 kJ/mol
Kinetic Energy: 32.606709122657776 kJ/mol
Temperature: 163.40357068229957 K
Total Energy: -2899493.376566889 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1016 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899525.5372671313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5372671313 kJ/mol
Kinetic Energy: 32.04181382060051 kJ/mol
Temperature: 160.57268366850792 K
Total Energy: -2899493.4954533107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1018 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899524.8094107895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8094107895 kJ/mol
Kinetic Energy: 31.954225704073906 kJ/mol
Temperature: 160.13374912482413 K
Total Energy: -2899492.8551850854 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1020 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899522.7077999096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7077999096 kJ/mol
Kinetic Energy: 29.453212544322014 kJ/mol
Temperature: 147.60030151164872 K
Total Energy: -2899493.2545873653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1022 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899519.493132015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.493132015 kJ/mol
Kinetic Energy: 26.230896800756454 kJ/mol
Temperature: 131.45215554623695 K
Total Energy: -2899493.2622352145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.2850537632451748 kJ/mol
Step: 1024 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899516.8683289373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.8683289373 kJ/mol
Kinetic Energy: 23.994018256664276 kJ/mol
Temperature: 120.24237844446567 K
Total Energy: -2899492.8743106807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1026 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899516.836112128 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.836112128 kJ/mol
Kinetic Energy: 24.815894573926926 kJ/mol
Temperature: 124.3610867874249 K
Total Energy: -2899492.020217554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1028 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899518.4952425784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4952425784 kJ/mol
Kinetic Energy: 26.417783617973328 kJ/mol
Temperature: 132.38871044761663 K
Total Energy: -2899492.0774589605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1030 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899520.052961539 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.052961539 kJ/mol
Kinetic Energy: 27.855504751205444 kJ/mol
Temperature: 139.5936315554718 K
Total Energy: -2899492.197456788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1032 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899520.996485924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.996485924 kJ/mol
Kinetic Energy: 28.71981516480446 kJ/mol
Temperature: 143.92499192761787 K
Total Energy: -2899492.276670759 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1034 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899521.7558889547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7558889547 kJ/mol
Kinetic Energy: 30.793861657381058 kJ/mol
Temperature: 154.31876093304678 K
Total Energy: -2899490.9620272974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1036 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899522.984399816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.984399816 kJ/mol
Kinetic Energy: 31.90373083949089 kJ/mol
Temperature: 159.880701779784 K
Total Energy: -2899491.0806689765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1038 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899524.1322114817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1322114817 kJ/mol
Kinetic Energy: 33.34873905777931 kJ/mol
Temperature: 167.12214100768577 K
Total Energy: -2899490.783472424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1040 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899524.2106357706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2106357706 kJ/mol
Kinetic Energy: 33.5758521258831 kJ/mol
Temperature: 168.260283656095 K
Total Energy: -2899490.6347836447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1042 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899522.7733625667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7733625667 kJ/mol
Kinetic Energy: 32.17396819591522 kJ/mol
Temperature: 161.23495524968712 K
Total Energy: -2899490.599394371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1044 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899521.247535506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.247535506 kJ/mol
Kinetic Energy: 31.125910967588425 kJ/mol
Temperature: 155.98277562175312 K
Total Energy: -2899490.121624538 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1046 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899521.5070383954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5070383954 kJ/mol
Kinetic Energy: 31.0950585603714 kJ/mol
Temperature: 155.82816346863942 K
Total Energy: -2899490.411979835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1048 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899523.9152450836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9152450836 kJ/mol
Kinetic Energy: 33.71896103024483 kJ/mol
Temperature: 168.9774521958937 K
Total Energy: -2899490.1962840534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1050 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899526.7728505703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7728505703 kJ/mol
Kinetic Energy: 34.795831978321075 kJ/mol
Temperature: 174.3740274043197 K
Total Energy: -2899491.977018592 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1052 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899528.735413454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.735413454 kJ/mol
Kinetic Energy: 36.60019601881504 kJ/mol
Temperature: 183.41632375867877 K
Total Energy: -2899492.135217435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1054 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899530.2530281143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2530281143 kJ/mol
Kinetic Energy: 37.78112307190895 kJ/mol
Temperature: 189.33436033406505 K
Total Energy: -2899492.4719050424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1056 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899532.0521388436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0521388436 kJ/mol
Kinetic Energy: 40.01798051595688 kJ/mol
Temperature: 200.5440316961691 K
Total Energy: -2899492.0341583276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1058 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899533.801346958 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.801346958 kJ/mol
Kinetic Energy: 41.22884538769722 kJ/mol
Temperature: 206.61209710294906 K
Total Energy: -2899492.5725015705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1060 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899533.9620744535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9620744535 kJ/mol
Kinetic Energy: 41.30541771650314 kJ/mol
Temperature: 206.99582769947384 K
Total Energy: -2899492.656656737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1062 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899531.3880410385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3880410385 kJ/mol
Kinetic Energy: 39.51151746511459 kJ/mol
Temperature: 198.0059690350472 K
Total Energy: -2899491.8765235734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1064 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899527.0125523475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0125523475 kJ/mol
Kinetic Energy: 35.22950582206249 kJ/mol
Temperature: 176.54731800878682 K
Total Energy: -2899491.7830465254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1066 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899523.1124690943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1124690943 kJ/mol
Kinetic Energy: 31.65546890348196 kJ/mol
Temperature: 158.6365747918148 K
Total Energy: -2899491.457000191 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1068 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899521.7535303473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7535303473 kJ/mol
Kinetic Energy: 29.953017860651016 kJ/mol
Temperature: 150.10499994738888 K
Total Energy: -2899491.8005124866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1070 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899522.1777025564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1777025564 kJ/mol
Kinetic Energy: 30.77979077398777 kJ/mol
Temperature: 154.24824683791167 K
Total Energy: -2899491.3979117824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1072 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899522.9923560643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9923560643 kJ/mol
Kinetic Energy: 32.15607441216707 kJ/mol
Temperature: 161.14528327001983 K
Total Energy: -2899490.836281652 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1074 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899523.793367932 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.793367932 kJ/mol
Kinetic Energy: 34.49648052081466 kJ/mol
Temperature: 172.87387303849596 K
Total Energy: -2899489.2968874113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1076 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899525.833842925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.833842925 kJ/mol
Kinetic Energy: 36.03300718963146 kJ/mol
Temperature: 180.57394308201896 K
Total Energy: -2899489.800835735 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1078 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899529.4347228217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4347228217 kJ/mol
Kinetic Energy: 40.34308314323425 kJ/mol
Temperature: 202.1732341383869 K
Total Energy: -2899489.0916396785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1080 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899532.9691826035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9691826035 kJ/mol
Kinetic Energy: 44.42571374773979 kJ/mol
Temperature: 222.63271737061146 K
Total Energy: -2899488.543468856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1082 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899533.9918929436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9918929436 kJ/mol
Kinetic Energy: 44.4499214887619 kJ/mol
Temperature: 222.75403078823618 K
Total Energy: -2899489.541971455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1084 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899532.309321465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.309321465 kJ/mol
Kinetic Energy: 43.530387222766876 kJ/mol
Temperature: 218.14592446683176 K
Total Energy: -2899488.778934242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1086 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899529.881922673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.881922673 kJ/mol
Kinetic Energy: 41.93661105632782 kJ/mol
Temperature: 210.1589572606404 K
Total Energy: -2899487.9453116166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1088 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899529.047323066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.047323066 kJ/mol
Kinetic Energy: 40.97475969791412 kJ/mol
Temperature: 205.33878525741287 K
Total Energy: -2899488.072563368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1090 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899529.7726365053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7726365053 kJ/mol
Kinetic Energy: 41.61215949058533 kJ/mol
Temperature: 208.53301751442584 K
Total Energy: -2899488.1604770147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1092 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899530.4139730246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4139730246 kJ/mol
Kinetic Energy: 42.85471701622009 kJ/mol
Temperature: 214.7599058429323 K
Total Energy: -2899487.5592560084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.10798905492458874 kJ/mol
Step: 1094 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899530.4714621115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4714621115 kJ/mol
Kinetic Energy: 43.02865743637085 kJ/mol
Temperature: 215.63158184162617 K
Total Energy: -2899487.442804675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1096 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899531.556203897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.556203897 kJ/mol
Kinetic Energy: 45.00962191820145 kJ/mol
Temperature: 225.55888448686616 K
Total Energy: -2899486.546581979 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1098 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899534.763278022 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.763278022 kJ/mol
Kinetic Energy: 48.060544192790985 kJ/mol
Temperature: 240.8481181125826 K
Total Energy: -2899486.702733829 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1100 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899538.9168586116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9168586116 kJ/mol
Kinetic Energy: 53.44449025392532 kJ/mol
Temperature: 267.8289461207341 K
Total Energy: -2899485.4723683577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1102 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899541.351640484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.351640484 kJ/mol
Kinetic Energy: 55.99645912647247 kJ/mol
Temperature: 280.6177505497747 K
Total Energy: -2899485.3551813574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1104 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899540.659444156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.659444156 kJ/mol
Kinetic Energy: 55.6946536898613 kJ/mol
Temperature: 279.1052984403612 K
Total Energy: -2899484.9647904662 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1106 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899537.810755039 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.810755039 kJ/mol
Kinetic Energy: 53.51709071546793 kJ/mol
Temperature: 268.192772307689 K
Total Energy: -2899484.2936643236 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1108 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899534.7138335416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7138335416 kJ/mol
Kinetic Energy: 50.2716564880684 kJ/mol
Temperature: 251.92877157162184 K
Total Energy: -2899484.4421770535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1110 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899532.5138321016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5138321016 kJ/mol
Kinetic Energy: 48.52743224054575 kJ/mol
Temperature: 243.18785665611452 K
Total Energy: -2899483.986399861 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1112 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899530.2235938753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2235938753 kJ/mol
Kinetic Energy: 46.146119341254234 kJ/mol
Temperature: 231.25426871897233 K
Total Energy: -2899484.077474534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1114 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899527.258356378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.258356378 kJ/mol
Kinetic Energy: 42.45968961715698 kJ/mol
Temperature: 212.78028602661053 K
Total Energy: -2899484.798666761 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1116 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899525.21659692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.21659692 kJ/mol
Kinetic Energy: 41.052266120910645 kJ/mol
Temperature: 205.72719692510992 K
Total Energy: -2899484.164330799 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1118 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899525.812447502 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.812447502 kJ/mol
Kinetic Energy: 41.34172981977463 kJ/mol
Temperature: 207.17780029018283 K
Total Energy: -2899484.470717682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1120 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899528.5436804597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5436804597 kJ/mol
Kinetic Energy: 43.79613012075424 kJ/mol
Temperature: 219.4776546408659 K
Total Energy: -2899484.747550339 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1122 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899530.9808135414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9808135414 kJ/mol
Kinetic Energy: 47.210036873817444 kJ/mol
Temperature: 236.58592985283164 K
Total Energy: -2899483.7707766676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1124 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899531.563685417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.563685417 kJ/mol
Kinetic Energy: 47.3690122961998 kJ/mol
Temperature: 237.38261103799155 K
Total Energy: -2899484.194673121 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1126 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899530.6826749933 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6826749933 kJ/mol
Kinetic Energy: 46.876564145088196 kJ/mol
Temperature: 234.914781918382 K
Total Energy: -2899483.806110848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1128 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899529.7201266703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7201266703 kJ/mol
Kinetic Energy: 45.61724799871445 kJ/mol
Temperature: 228.6039103072278 K
Total Energy: -2899484.1028786716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1130 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899529.057783842 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.057783842 kJ/mol
Kinetic Energy: 45.15828025341034 kJ/mol
Temperature: 226.3038631565455 K
Total Energy: -2899483.8995035887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 2.7368359954721178 kJ/mol
Step: 1132 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899527.7208325095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7208325095 kJ/mol
Kinetic Energy: 43.69569802284241 kJ/mol
Temperature: 218.97435443512683 K
Total Energy: -2899484.0251344866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1134 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899525.1669531665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1669531665 kJ/mol
Kinetic Energy: 40.89437970519066 kJ/mol
Temperature: 204.93597313144753 K
Total Energy: -2899484.2725734613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1136 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899522.0062907264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0062907264 kJ/mol
Kinetic Energy: 37.70007824897766 kJ/mol
Temperature: 188.9282165124831 K
Total Energy: -2899484.3062124774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1138 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899520.3841195907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3841195907 kJ/mol
Kinetic Energy: 36.28035452961922 kJ/mol
Temperature: 181.81348671093068 K
Total Energy: -2899484.103765061 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1140 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899520.9092225875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9092225875 kJ/mol
Kinetic Energy: 36.94265419244766 kJ/mol
Temperature: 185.13250088561318 K
Total Energy: -2899483.966568395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1142 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899522.4255077937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4255077937 kJ/mol
Kinetic Energy: 38.213900327682495 kJ/mol
Temperature: 191.5031578240989 K
Total Energy: -2899484.211607466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1144 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899523.1358302245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1358302245 kJ/mol
Kinetic Energy: 38.33230501413345 kJ/mol
Temperature: 192.0965249277469 K
Total Energy: -2899484.8035252104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1146 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899523.0062788227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0062788227 kJ/mol
Kinetic Energy: 37.99145828187466 kJ/mol
Temperature: 190.38842329452262 K
Total Energy: -2899485.014820541 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1148 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899522.8474913253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8474913253 kJ/mol
Kinetic Energy: 37.8001097291708 kJ/mol
Temperature: 189.42950908336803 K
Total Energy: -2899485.047381596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1150 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899523.5699838568 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5699838568 kJ/mol
Kinetic Energy: 38.763907834887505 kJ/mol
Temperature: 194.2594369150458 K
Total Energy: -2899484.806076022 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1152 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899524.8245542045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8245542045 kJ/mol
Kinetic Energy: 41.38375685364008 kJ/mol
Temperature: 207.3884123876186 K
Total Energy: -2899483.440797351 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1154 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899525.00134304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.00134304 kJ/mol
Kinetic Energy: 42.053004294633865 kJ/mol
Temperature: 210.74224429739527 K
Total Energy: -2899482.948338745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1156 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899524.013236349 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.013236349 kJ/mol
Kinetic Energy: 41.04442662000656 kJ/mol
Temperature: 205.68791045693936 K
Total Energy: -2899482.968809729 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1158 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899523.493095673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.493095673 kJ/mol
Kinetic Energy: 40.45169585943222 kJ/mol
Temperature: 202.7175302702501 K
Total Energy: -2899483.0413998137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1160 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899524.9309969232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9309969232 kJ/mol
Kinetic Energy: 41.77567936480045 kJ/mol
Temperature: 209.35247252976515 K
Total Energy: -2899483.1553175584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1162 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899527.03915391 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.03915391 kJ/mol
Kinetic Energy: 43.447807639837265 kJ/mol
Temperature: 217.73208942860717 K
Total Energy: -2899483.59134627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.9034774629861956 kJ/mol
Step: 1164 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899528.267527193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.267527193 kJ/mol
Kinetic Energy: 43.80582873523235 kJ/mol
Temperature: 219.52625777436316 K
Total Energy: -2899484.4616984576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1166 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899528.6290649595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6290649595 kJ/mol
Kinetic Energy: 44.3333780169487 kJ/mol
Temperature: 222.16999087907664 K
Total Energy: -2899484.2956869425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1168 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899528.5573014324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5573014324 kJ/mol
Kinetic Energy: 44.43504601344466 kJ/mol
Temperature: 222.6794846028702 K
Total Energy: -2899484.122255419 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1170 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899528.4688488105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4688488105 kJ/mol
Kinetic Energy: 44.0623197555542 kJ/mol
Temperature: 220.811623568589 K
Total Energy: -2899484.406529055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1172 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899528.3360117283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3360117283 kJ/mol
Kinetic Energy: 43.86701187491417 kJ/mol
Temperature: 219.83286778679815 K
Total Energy: -2899484.4689998534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1174 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899527.304641143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.304641143 kJ/mol
Kinetic Energy: 41.34018850326538 kJ/mol
Temperature: 207.17007621658144 K
Total Energy: -2899485.9644526397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1176 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899525.1091457736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1091457736 kJ/mol
Kinetic Energy: 39.06487560272217 kJ/mol
Temperature: 195.76769117460526 K
Total Energy: -2899486.044270171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1178 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899523.4221744593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4221744593 kJ/mol
Kinetic Energy: 37.498388826847076 kJ/mol
Temperature: 187.9174806046976 K
Total Energy: -2899485.9237856325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1180 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899524.524640572 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.524640572 kJ/mol
Kinetic Energy: 38.75838057696819 kJ/mol
Temperature: 194.23173790142562 K
Total Energy: -2899485.766259995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1182 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899551.9245236013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899551.9245236013 kJ/mol
Kinetic Energy: 57.02437961101532 kJ/mol
Temperature: 285.7690179444676 K
Total Energy: -2899494.9001439903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1184 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899549.984849566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899549.984849566 kJ/mol
Kinetic Energy: 42.80070090666413 kJ/mol
Temperature: 214.4892123134931 K
Total Energy: -2899507.1841486595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1186 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899544.037756362 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.037756362 kJ/mol
Kinetic Energy: 37.60733937099576 kJ/mol
Temperature: 188.4634697100288 K
Total Energy: -2899506.430416991 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1188 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899538.1852876293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1852876293 kJ/mol
Kinetic Energy: 30.972844377160072 kJ/mol
Temperature: 155.21570565053736 K
Total Energy: -2899507.212443252 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1190 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899534.89973148 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.89973148 kJ/mol
Kinetic Energy: 28.169728487730026 kJ/mol
Temperature: 141.16831608889416 K
Total Energy: -2899506.7300029923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1192 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899533.0998434355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0998434355 kJ/mol
Kinetic Energy: 27.133883267641068 kJ/mol
Temperature: 135.97733508556706 K
Total Energy: -2899505.965960168 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1194 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899530.3354587983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3354587983 kJ/mol
Kinetic Energy: 24.972188755869865 kJ/mol
Temperature: 125.1443313433313 K
Total Energy: -2899505.3632700425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1196 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899525.5832851287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5832851287 kJ/mol
Kinetic Energy: 20.70752663910389 kJ/mol
Temperature: 103.77262483312543 K
Total Energy: -2899504.8757584896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1198 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899522.568844507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.568844507 kJ/mol
Kinetic Energy: 18.066718190908432 kJ/mol
Temperature: 90.53861436307567 K
Total Energy: -2899504.502126316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1200 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899525.0752701797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0752701797 kJ/mol
Kinetic Energy: 19.82824621349573 kJ/mol
Temperature: 99.36624451933945 K
Total Energy: -2899505.247023966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1202 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899529.9193139104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9193139104 kJ/mol
Kinetic Energy: 24.509095385670662 kJ/mol
Temperature: 122.82360925005916 K
Total Energy: -2899505.4102185247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1204 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899531.8997078678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8997078678 kJ/mol
Kinetic Energy: 26.64008104801178 kJ/mol
Temperature: 133.5027202572279 K
Total Energy: -2899505.2596268198 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1206 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899530.193803809 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.193803809 kJ/mol
Kinetic Energy: 25.852938935160637 kJ/mol
Temperature: 129.55807710448147 K
Total Energy: -2899504.340864874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1208 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899528.4275584524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4275584524 kJ/mol
Kinetic Energy: 24.044761709868908 kJ/mol
Temperature: 120.49667155362906 K
Total Energy: -2899504.3827967425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1210 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899529.2135825837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2135825837 kJ/mol
Kinetic Energy: 25.250218361616135 kJ/mol
Temperature: 126.53763448727732 K
Total Energy: -2899503.963364222 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1212 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899532.2726729847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2726729847 kJ/mol
Kinetic Energy: 28.138287127017975 kJ/mol
Temperature: 141.0107524847864 K
Total Energy: -2899504.1343858577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1214 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899534.1755768517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1755768517 kJ/mol
Kinetic Energy: 30.536214224994183 kJ/mol
Temperature: 153.02759995538506 K
Total Energy: -2899503.6393626267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1216 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899531.847082051 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.847082051 kJ/mol
Kinetic Energy: 28.86665628105402 kJ/mol
Temperature: 144.66086388046944 K
Total Energy: -2899502.98042577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1218 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899527.8850375465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8850375465 kJ/mol
Kinetic Energy: 24.639368511736393 kJ/mol
Temperature: 123.47645323633847 K
Total Energy: -2899503.245669035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1220 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899528.5517084687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5517084687 kJ/mol
Kinetic Energy: 25.61905102431774 kJ/mol
Temperature: 128.38598336060238 K
Total Energy: -2899502.9326574444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1222 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899533.3483614186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3483614186 kJ/mol
Kinetic Energy: 29.771530777215958 kJ/mol
Temperature: 149.19550499178177 K
Total Energy: -2899503.5768306414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1224 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899536.3226901814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3226901814 kJ/mol
Kinetic Energy: 32.76624816656113 kJ/mol
Temperature: 164.20307637111296 K
Total Energy: -2899503.556442015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1226 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899534.7732855575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7732855575 kJ/mol
Kinetic Energy: 31.05050228536129 kJ/mol
Temperature: 155.6048764633312 K
Total Energy: -2899503.722783272 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1228 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899531.407793954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.407793954 kJ/mol
Kinetic Energy: 28.295315474271774 kJ/mol
Temperature: 141.7976761986481 K
Total Energy: -2899503.1124784797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1230 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899530.5692805373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5692805373 kJ/mol
Kinetic Energy: 27.529609009623528 kJ/mol
Temperature: 137.9604545413696 K
Total Energy: -2899503.0396715277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1232 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899533.3123206757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3123206757 kJ/mol
Kinetic Energy: 30.617612332105637 kJ/mol
Temperature: 153.4355142069815 K
Total Energy: -2899502.6947083436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1234 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899536.4591646963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4591646963 kJ/mol
Kinetic Energy: 33.91218565404415 kJ/mol
Temperature: 169.94576805241826 K
Total Energy: -2899502.5469790422 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1236 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899536.0518893315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0518893315 kJ/mol
Kinetic Energy: 34.31508104503155 kJ/mol
Temperature: 171.96481711533136 K
Total Energy: -2899501.7368082865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1238 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899531.920955638 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.920955638 kJ/mol
Kinetic Energy: 31.005634739995003 kJ/mol
Temperature: 155.38002957390663 K
Total Energy: -2899500.915320898 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1240 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899529.6617835327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6617835327 kJ/mol
Kinetic Energy: 28.957542791962624 kJ/mol
Temperature: 145.11632782666086 K
Total Energy: -2899500.7042407407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1242 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899532.076635922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.076635922 kJ/mol
Kinetic Energy: 31.60073186457157 kJ/mol
Temperature: 158.36226843440573 K
Total Energy: -2899500.4759040573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1244 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899535.0001252024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0001252024 kJ/mol
Kinetic Energy: 34.93494774401188 kJ/mol
Temperature: 175.0711849361199 K
Total Energy: -2899500.0651774583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1246 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899533.4229212115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4229212115 kJ/mol
Kinetic Energy: 34.35219398140907 kJ/mol
Temperature: 172.15080295952617 K
Total Energy: -2899499.07072723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1248 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899528.462491679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.462491679 kJ/mol
Kinetic Energy: 29.409480199217796 kJ/mol
Temperature: 147.381143505931 K
Total Energy: -2899499.05301148 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.7198469079818917 kJ/mol
Step: 1250 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899524.8503051405 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8503051405 kJ/mol
Kinetic Energy: 25.224803060293198 kJ/mol
Temperature: 126.41026956460107 K
Total Energy: -2899499.62550208 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1252 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899524.7996823164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7996823164 kJ/mol
Kinetic Energy: 25.118631184101105 kJ/mol
Temperature: 125.87820533172908 K
Total Energy: -2899499.6810511323 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1254 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899526.544988234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.544988234 kJ/mol
Kinetic Energy: 26.478177335113287 kJ/mol
Temperature: 132.6913643888753 K
Total Energy: -2899500.066810899 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1256 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899525.7976111714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7976111714 kJ/mol
Kinetic Energy: 25.990758769214153 kJ/mol
Temperature: 130.24874027169872 K
Total Energy: -2899499.806852402 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1258 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899520.882885325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.882885325 kJ/mol
Kinetic Energy: 21.693486616015434 kJ/mol
Temperature: 108.7136135165014 K
Total Energy: -2899499.1893987088 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1260 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899516.9583192994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9583192994 kJ/mol
Kinetic Energy: 17.261495545506477 kJ/mol
Temperature: 86.50336336739953 K
Total Energy: -2899499.696823754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1262 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899519.5428400747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5428400747 kJ/mol
Kinetic Energy: 20.310989186167717 kJ/mol
Temperature: 101.78543761115553 K
Total Energy: -2899499.2318508886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1264 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899525.9118302315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9118302315 kJ/mol
Kinetic Energy: 26.632063448429108 kJ/mol
Temperature: 133.462541274578 K
Total Energy: -2899499.279766783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1266 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899529.4049346694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4049346694 kJ/mol
Kinetic Energy: 30.440880998969078 kJ/mol
Temperature: 152.54985197172422 K
Total Energy: -2899498.9640536704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1268 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899528.932244297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.932244297 kJ/mol
Kinetic Energy: 30.294939696788788 kJ/mol
Temperature: 151.81848930042315 K
Total Energy: -2899498.6373046003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1270 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899528.3962315586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3962315586 kJ/mol
Kinetic Energy: 29.536281406879425 kJ/mol
Temperature: 148.01658850041957 K
Total Energy: -2899498.8599501518 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1272 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899530.404719096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.404719096 kJ/mol
Kinetic Energy: 31.360806077718735 kJ/mol
Temperature: 157.1599167918945 K
Total Energy: -2899499.0439130184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1274 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899534.176850208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.176850208 kJ/mol
Kinetic Energy: 35.15774147212505 kJ/mol
Temperature: 176.18768186815825 K
Total Energy: -2899499.019108736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1276 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899535.4762734906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4762734906 kJ/mol
Kinetic Energy: 37.50070321559906 kJ/mol
Temperature: 187.92907881243448 K
Total Energy: -2899497.975570275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1278 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899531.5268346802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5268346802 kJ/mol
Kinetic Energy: 34.020610332489014 kJ/mol
Temperature: 170.4891218616397 K
Total Energy: -2899497.5062243477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1280 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899525.9556430914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9556430914 kJ/mol
Kinetic Energy: 29.567969255149364 kJ/mol
Temperature: 148.17538733948882 K
Total Energy: -2899496.387673836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1282 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899524.740739042 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.740739042 kJ/mol
Kinetic Energy: 28.549055945128202 kJ/mol
Temperature: 143.06925803196282 K
Total Energy: -2899496.191683097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1284 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899527.2583844373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2583844373 kJ/mol
Kinetic Energy: 31.5120140761137 kJ/mol
Temperature: 157.91767271140532 K
Total Energy: -2899495.746370361 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1286 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899528.136728391 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.136728391 kJ/mol
Kinetic Energy: 31.90506088733673 kJ/mol
Temperature: 159.8873671125648 K
Total Energy: -2899496.2316675037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1288 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899525.9434034014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9434034014 kJ/mol
Kinetic Energy: 30.11556103825569 kJ/mol
Temperature: 150.91956039599899 K
Total Energy: -2899495.827842363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1290 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899523.8676095353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8676095353 kJ/mol
Kinetic Energy: 28.860729232430458 kJ/mol
Temperature: 144.6311613764524 K
Total Energy: -2899495.006880303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1292 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899525.151647136 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.151647136 kJ/mol
Kinetic Energy: 30.294178899377584 kJ/mol
Temperature: 151.81467667974167 K
Total Energy: -2899494.8574682367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1294 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899529.9929081686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9929081686 kJ/mol
Kinetic Energy: 35.57669056952 kJ/mol
Temperature: 178.28718164260465 K
Total Energy: -2899494.416217599 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1296 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899534.49484158 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.49484158 kJ/mol
Kinetic Energy: 39.60893818736076 kJ/mol
Temperature: 198.49417818898513 K
Total Energy: -2899494.8859033925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1298 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899534.714861439 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.714861439 kJ/mol
Kinetic Energy: 40.382380932569504 kJ/mol
Temperature: 202.3701690413587 K
Total Energy: -2899494.3324805065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1300 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899531.1976028816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1976028816 kJ/mol
Kinetic Energy: 36.24640369415283 kJ/mol
Temperature: 181.64334725521357 K
Total Energy: -2899494.9511991874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1302 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899529.563725437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.563725437 kJ/mol
Kinetic Energy: 33.929410204291344 kJ/mol
Temperature: 170.03208627003417 K
Total Energy: -2899495.6343152327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1304 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899531.5958096595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5958096595 kJ/mol
Kinetic Energy: 36.243833392858505 kJ/mol
Temperature: 181.63046658063698 K
Total Energy: -2899495.3519762666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1306 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899532.487097901 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.487097901 kJ/mol
Kinetic Energy: 36.402345180511475 kJ/mol
Temperature: 182.4248243307643 K
Total Energy: -2899496.0847527203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1308 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899529.0016922466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0016922466 kJ/mol
Kinetic Energy: 33.54688033461571 kJ/mol
Temperature: 168.11509592419768 K
Total Energy: -2899495.454811912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.34825852722850303 kJ/mol
Step: 1310 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899523.7944865446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7944865446 kJ/mol
Kinetic Energy: 28.290897578001022 kJ/mol
Temperature: 141.77553658244736 K
Total Energy: -2899495.5035889666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1312 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899521.535420078 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.535420078 kJ/mol
Kinetic Energy: 26.09343943744898 kJ/mol
Temperature: 130.76330884611386 K
Total Energy: -2899495.4419806404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1314 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899523.6586694443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6586694443 kJ/mol
Kinetic Energy: 28.873039685189724 kJ/mol
Temperature: 144.69285334082738 K
Total Energy: -2899494.785629759 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1316 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899527.1570070814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1570070814 kJ/mol
Kinetic Energy: 32.71561960875988 kJ/mol
Temperature: 163.94935904281408 K
Total Energy: -2899494.4413874727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1318 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899527.212619783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.212619783 kJ/mol
Kinetic Energy: 32.55676433444023 kJ/mol
Temperature: 163.15327996142315 K
Total Energy: -2899494.6558554485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1320 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899523.8183901594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8183901594 kJ/mol
Kinetic Energy: 29.616317600011826 kJ/mol
Temperature: 148.41767772694826 K
Total Energy: -2899494.2020725594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1322 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899521.7185451477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7185451477 kJ/mol
Kinetic Energy: 27.19563925266266 kJ/mol
Temperature: 136.28681582542248 K
Total Energy: -2899494.522905895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1324 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899523.843024707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.843024707 kJ/mol
Kinetic Energy: 29.570396095514297 kJ/mol
Temperature: 148.18754908140562 K
Total Energy: -2899494.2726286114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1326 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899526.1571314675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1571314675 kJ/mol
Kinetic Energy: 31.943953529000282 kJ/mol
Temperature: 160.08227167951097 K
Total Energy: -2899494.2131779385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1328 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899524.2692097747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2692097747 kJ/mol
Kinetic Energy: 30.19347696006298 kJ/mol
Temperature: 151.3100242047943 K
Total Energy: -2899494.0757328146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1330 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899519.533751161 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.533751161 kJ/mol
Kinetic Energy: 25.616942301392555 kJ/mol
Temperature: 128.37541581592137 K
Total Energy: -2899493.9168088594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1332 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899516.805425759 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.805425759 kJ/mol
Kinetic Energy: 23.368425026535988 kJ/mol
Temperature: 117.10731298253586 K
Total Energy: -2899493.4370007324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1334 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899518.4414718193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4414718193 kJ/mol
Kinetic Energy: 23.637153029441833 kJ/mol
Temperature: 118.45400255651147 K
Total Energy: -2899494.80431879 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1336 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899522.639932708 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.639932708 kJ/mol
Kinetic Energy: 27.9194811321795 kJ/mol
Temperature: 139.9142394724243 K
Total Energy: -2899494.7204515757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1338 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899525.4150955426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4150955426 kJ/mol
Kinetic Energy: 31.09346317127347 kJ/mol
Temperature: 155.82016841847204 K
Total Energy: -2899494.3216323713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1340 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899525.0838771616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0838771616 kJ/mol
Kinetic Energy: 30.829854510724545 kJ/mol
Temperature: 154.4991336512271 K
Total Energy: -2899494.254022651 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1342 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899525.0587001257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0587001257 kJ/mol
Kinetic Energy: 31.053845316171646 kJ/mol
Temperature: 155.62162955452047 K
Total Energy: -2899494.0048548095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1344 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899529.2731335224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2731335224 kJ/mol
Kinetic Energy: 34.108122289180756 kJ/mol
Temperature: 170.92767474187772 K
Total Energy: -2899495.165011233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1346 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899535.3601501407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3601501407 kJ/mol
Kinetic Energy: 41.10241860151291 kJ/mol
Temperature: 205.97852846482948 K
Total Energy: -2899494.257731539 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1348 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899537.7024813313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.7024813313 kJ/mol
Kinetic Energy: 42.66555619239807 kJ/mol
Temperature: 213.81195510281162 K
Total Energy: -2899495.036925139 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1350 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899535.630241227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.630241227 kJ/mol
Kinetic Energy: 41.823214054107666 kJ/mol
Temperature: 209.59068540598193 K
Total Energy: -2899493.8070271728 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1352 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899532.6819383865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6819383865 kJ/mol
Kinetic Energy: 39.63747900724411 kJ/mol
Temperature: 198.6372061732443 K
Total Energy: -2899493.0444593793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1354 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899531.742026909 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.742026909 kJ/mol
Kinetic Energy: 38.11070680618286 kJ/mol
Temperature: 190.98601916343586 K
Total Energy: -2899493.6313201026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1356 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899532.3829491404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3829491404 kJ/mol
Kinetic Energy: 38.73191983997822 kJ/mol
Temperature: 194.0991339366777 K
Total Energy: -2899493.6510293004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1358 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899531.4777120375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4777120375 kJ/mol
Kinetic Energy: 37.621451646089554 kJ/mol
Temperature: 188.5341912333847 K
Total Energy: -2899493.8562603914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1360 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899527.2171780495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2171780495 kJ/mol
Kinetic Energy: 33.456193685531616 kJ/mol
Temperature: 167.66063355518614 K
Total Energy: -2899493.760984364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1362 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899522.1295065074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1295065074 kJ/mol
Kinetic Energy: 28.30840891599655 kJ/mol
Temperature: 141.86329199330868 K
Total Energy: -2899493.8210975914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1364 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899520.567794925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.567794925 kJ/mol
Kinetic Energy: 27.050296187400818 kJ/mol
Temperature: 135.55845112758206 K
Total Energy: -2899493.5174987377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1366 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899522.048843307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.048843307 kJ/mol
Kinetic Energy: 28.658939693123102 kJ/mol
Temperature: 143.61992374664064 K
Total Energy: -2899493.389903614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1368 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899522.22845981 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.22845981 kJ/mol
Kinetic Energy: 29.287884317338467 kJ/mol
Temperature: 146.77178421105083 K
Total Energy: -2899492.9405754926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1370 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899519.199910558 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.199910558 kJ/mol
Kinetic Energy: 25.966840769164264 kJ/mol
Temperature: 130.1288788469524 K
Total Energy: -2899493.2330697887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1372 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899515.2219604137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.2219604137 kJ/mol
Kinetic Energy: 21.797970697283745 kJ/mol
Temperature: 109.2372196214437 K
Total Energy: -2899493.4239897165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1374 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899513.2963580037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.2963580037 kJ/mol
Kinetic Energy: 20.25964365899563 kJ/mol
Temperature: 101.52812729974313 K
Total Energy: -2899493.0367143448 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1376 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899514.0911058364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.0911058364 kJ/mol
Kinetic Energy: 20.747883439064026 kJ/mol
Temperature: 103.9748668070085 K
Total Energy: -2899493.3432223974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1378 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899515.576198371 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.576198371 kJ/mol
Kinetic Energy: 22.04574456065893 kJ/mol
Temperature: 110.47890070753405 K
Total Energy: -2899493.5304538105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.26380956117560683 kJ/mol
Step: 1380 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899515.0049495515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.0049495515 kJ/mol
Kinetic Energy: 21.312716953456402 kJ/mol
Temperature: 106.80544418130144 K
Total Energy: -2899493.692232598 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1382 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899512.9831273556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.9831273556 kJ/mol
Kinetic Energy: 19.375293612480164 kJ/mol
Temperature: 97.09634135071984 K
Total Energy: -2899493.607833743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1384 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899514.049602703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.049602703 kJ/mol
Kinetic Energy: 20.213584661483765 kJ/mol
Temperature: 101.29730962884068 K
Total Energy: -2899493.8360180417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1386 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899519.626639632 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.626639632 kJ/mol
Kinetic Energy: 26.08137407898903 kJ/mol
Temperature: 130.70284513459666 K
Total Energy: -2899493.545265553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1388 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899525.604056682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.604056682 kJ/mol
Kinetic Energy: 32.01816654205322 kJ/mol
Temperature: 160.45417892345654 K
Total Energy: -2899493.58589014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1390 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899528.8091522506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8091522506 kJ/mol
Kinetic Energy: 34.73989850282669 kJ/mol
Temperature: 174.0937252866766 K
Total Energy: -2899494.069253748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1392 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899529.96050299 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.96050299 kJ/mol
Kinetic Energy: 35.65294787287712 kJ/mol
Temperature: 178.6693335369367 K
Total Energy: -2899494.307555117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1394 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899531.5646711406 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5646711406 kJ/mol
Kinetic Energy: 37.30424702167511 kJ/mol
Temperature: 186.94456843301933 K
Total Energy: -2899494.260424119 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1396 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899534.8153214627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8153214627 kJ/mol
Kinetic Energy: 40.373671770095825 kJ/mol
Temperature: 202.32652439631042 K
Total Energy: -2899494.4416496926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1398 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899537.6415233603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6415233603 kJ/mol
Kinetic Energy: 43.00347515940666 kJ/mol
Temperature: 215.50538468513363 K
Total Energy: -2899494.638048201 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1400 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899537.196901879 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.196901879 kJ/mol
Kinetic Energy: 41.61641390621662 kJ/mol
Temperature: 208.55433787223026 K
Total Energy: -2899495.5804879726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1402 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899533.531385302 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.531385302 kJ/mol
Kinetic Energy: 39.01014965772629 kJ/mol
Temperature: 195.4934404126639 K
Total Energy: -2899494.5212356444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1404 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899530.205547641 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.205547641 kJ/mol
Kinetic Energy: 36.0286605656147 kJ/mol
Temperature: 180.55216063589472 K
Total Energy: -2899494.1768870754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1406 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899530.1127496907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1127496907 kJ/mol
Kinetic Energy: 35.23897284269333 kJ/mol
Temperature: 176.59476054489136 K
Total Energy: -2899494.873776848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1408 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899531.5344954836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5344954836 kJ/mol
Kinetic Energy: 37.704204216599464 kJ/mol
Temperature: 188.94889317259577 K
Total Energy: -2899493.830291267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1410 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899531.1793442536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1793442536 kJ/mol
Kinetic Energy: 37.21939988434315 kJ/mol
Temperature: 186.51936989028812 K
Total Energy: -2899493.9599443693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1412 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899528.9674622 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9674622 kJ/mol
Kinetic Energy: 34.15099182724953 kJ/mol
Temperature: 171.1425089211746 K
Total Energy: -2899494.816470373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1414 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899527.4425101145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4425101145 kJ/mol
Kinetic Energy: 32.57594311237335 kJ/mol
Temperature: 163.2493914942922 K
Total Energy: -2899494.866567002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1416 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899528.358706567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.358706567 kJ/mol
Kinetic Energy: 34.1543071269989 kJ/mol
Temperature: 171.15912304236332 K
Total Energy: -2899494.20439944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1418 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899530.729676299 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.729676299 kJ/mol
Kinetic Energy: 37.03000271320343 kJ/mol
Temperature: 185.57023473147962 K
Total Energy: -2899493.6996735856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1420 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899531.002515277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.002515277 kJ/mol
Kinetic Energy: 36.93339645862579 kJ/mol
Temperature: 185.08610715856673 K
Total Energy: -2899494.0691188183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1422 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899528.0007113684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0007113684 kJ/mol
Kinetic Energy: 34.02857914566994 kJ/mol
Temperature: 170.52905635864656 K
Total Energy: -2899493.9721322227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1424 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899524.8957313485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8957313485 kJ/mol
Kinetic Energy: 31.2065047621727 kJ/mol
Temperature: 156.38665918327314 K
Total Energy: -2899493.6892265864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1426 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899524.8208207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8208207 kJ/mol
Kinetic Energy: 31.319986760616302 kJ/mol
Temperature: 156.95535698359677 K
Total Energy: -2899493.5008339393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1428 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899526.651732209 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.651732209 kJ/mol
Kinetic Energy: 32.6091438382864 kJ/mol
Temperature: 163.41577188990433 K
Total Energy: -2899494.042588371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.8810266745149324 kJ/mol
Step: 1430 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899527.133538293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.133538293 kJ/mol
Kinetic Energy: 33.747471898794174 kJ/mol
Temperature: 169.12033008359134 K
Total Energy: -2899493.3860663944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1432 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899525.240140264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.240140264 kJ/mol
Kinetic Energy: 32.57350391149521 kJ/mol
Temperature: 163.2371678095407 K
Total Energy: -2899492.6666363524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1434 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899523.558613425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.558613425 kJ/mol
Kinetic Energy: 31.222238168120384 kJ/mol
Temperature: 156.46550475769695 K
Total Energy: -2899492.336375257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1436 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899524.3168142433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3168142433 kJ/mol
Kinetic Energy: 31.6847140789032 kJ/mol
Temperature: 158.7831325468794 K
Total Energy: -2899492.6321001644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1438 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899527.2671598326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2671598326 kJ/mol
Kinetic Energy: 34.17180134356022 kJ/mol
Temperature: 171.24679265175737 K
Total Energy: -2899493.095358489 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1440 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899529.4590020427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4590020427 kJ/mol
Kinetic Energy: 35.43047854304314 kJ/mol
Temperature: 177.55446227760712 K
Total Energy: -2899494.0285234996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1442 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899528.847009627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.847009627 kJ/mol
Kinetic Energy: 34.592554062604904 kJ/mol
Temperature: 173.35533100217967 K
Total Energy: -2899494.2544555645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1444 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899526.8691363656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8691363656 kJ/mol
Kinetic Energy: 32.708886325359344 kJ/mol
Temperature: 163.91561621565774 K
Total Energy: -2899494.1602500402 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1446 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899527.105939436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.105939436 kJ/mol
Kinetic Energy: 33.250849545001984 kJ/mol
Temperature: 166.63158258119765 K
Total Energy: -2899493.855089891 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1448 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899529.9374136887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9374136887 kJ/mol
Kinetic Energy: 36.232883632183075 kJ/mol
Temperature: 181.57559351798747 K
Total Energy: -2899493.7045300566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1450 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899532.3849767074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3849767074 kJ/mol
Kinetic Energy: 39.22728684544563 kJ/mol
Temperature: 196.58159045159556 K
Total Energy: -2899493.157689862 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1452 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899532.3134429217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3134429217 kJ/mol
Kinetic Energy: 39.555694341659546 kJ/mol
Temperature: 198.22735474256774 K
Total Energy: -2899492.75774858 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1454 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899530.893789548 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.893789548 kJ/mol
Kinetic Energy: 37.345195949077606 kJ/mol
Temperature: 187.14977776365149 K
Total Energy: -2899493.548593599 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1456 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899530.651475934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.651475934 kJ/mol
Kinetic Energy: 37.51929631829262 kJ/mol
Temperature: 188.02225532278888 K
Total Energy: -2899493.1321796156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1458 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899532.588792898 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.588792898 kJ/mol
Kinetic Energy: 39.558304846286774 kJ/mol
Temperature: 198.24043689004137 K
Total Energy: -2899493.030488052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1460 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899534.541480155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.541480155 kJ/mol
Kinetic Energy: 40.970048666000366 kJ/mol
Temperature: 205.31517663645667 K
Total Energy: -2899493.571431489 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1462 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899533.212514279 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.212514279 kJ/mol
Kinetic Energy: 39.32296806573868 kJ/mol
Temperature: 197.06108235567916 K
Total Energy: -2899493.889546213 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1464 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899551.3640873223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899551.3640873223 kJ/mol
Kinetic Energy: 46.664348781108856 kJ/mol
Temperature: 233.85129685163017 K
Total Energy: -2899504.699738541 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1466 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899545.733130176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.733130176 kJ/mol
Kinetic Energy: 39.88428491353989 kJ/mol
Temperature: 199.87403648943794 K
Total Energy: -2899505.8488452625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1468 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899538.377978519 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.377978519 kJ/mol
Kinetic Energy: 31.946806125342846 kJ/mol
Temperature: 160.09656703284872 K
Total Energy: -2899506.4311723937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1470 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899533.7821682165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7821682165 kJ/mol
Kinetic Energy: 27.728855416178703 kJ/mol
Temperature: 138.95894764762755 K
Total Energy: -2899506.0533128004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1472 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899532.7689283583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7689283583 kJ/mol
Kinetic Energy: 27.336912002414465 kJ/mol
Temperature: 136.9947827552563 K
Total Energy: -2899505.432016356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1474 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899531.8145860033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8145860033 kJ/mol
Kinetic Energy: 26.217542096972466 kJ/mol
Temperature: 131.38523047644534 K
Total Energy: -2899505.5970439063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1476 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899528.0020274315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0020274315 kJ/mol
Kinetic Energy: 22.547440603375435 kJ/mol
Temperature: 112.99307423141447 K
Total Energy: -2899505.454586828 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1478 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899523.6573189967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6573189967 kJ/mol
Kinetic Energy: 18.516962498426437 kJ/mol
Temperature: 92.79494533014949 K
Total Energy: -2899505.1403564983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1480 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899524.685041946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.685041946 kJ/mol
Kinetic Energy: 19.30329219996929 kJ/mol
Temperature: 96.73551720700794 K
Total Energy: -2899505.381749746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1482 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899530.9389327243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9389327243 kJ/mol
Kinetic Energy: 25.901253059506416 kJ/mol
Temperature: 129.80019600101872 K
Total Energy: -2899505.037679665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1484 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899535.800128646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.800128646 kJ/mol
Kinetic Energy: 29.419542014598846 kJ/mol
Temperature: 147.43156676559283 K
Total Energy: -2899506.3805866316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1486 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899536.259518419 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.259518419 kJ/mol
Kinetic Energy: 29.74694548547268 kJ/mol
Temperature: 149.07229953605776 K
Total Energy: -2899506.5125729335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1488 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899535.0528188455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0528188455 kJ/mol
Kinetic Energy: 28.7144563049078 kJ/mol
Temperature: 143.89813681511308 K
Total Energy: -2899506.3383625406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1490 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899535.9999944237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9999944237 kJ/mol
Kinetic Energy: 29.751030400395393 kJ/mol
Temperature: 149.09277046680376 K
Total Energy: -2899506.2489640233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1492 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899539.924895539 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.924895539 kJ/mol
Kinetic Energy: 33.877773851156235 kJ/mol
Temperature: 169.77331852847678 K
Total Energy: -2899506.047121688 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1494 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899543.869843984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.869843984 kJ/mol
Kinetic Energy: 38.13257110118866 kJ/mol
Temperature: 191.09558875725654 K
Total Energy: -2899505.737272883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1496 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899543.9606996705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.9606996705 kJ/mol
Kinetic Energy: 37.983503967523575 kJ/mol
Temperature: 190.34856145619952 K
Total Energy: -2899505.977195703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1498 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899540.787561109 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.787561109 kJ/mol
Kinetic Energy: 34.69052768498659 kJ/mol
Temperature: 173.846310931176 K
Total Energy: -2899506.097033424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1500 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899539.561361308 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.561361308 kJ/mol
Kinetic Energy: 33.36487999558449 kJ/mol
Temperature: 167.2030288661202 K
Total Energy: -2899506.1964813126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1502 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899542.3140210165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.3140210165 kJ/mol
Kinetic Energy: 35.99429503083229 kJ/mol
Temperature: 180.3799429775371 K
Total Energy: -2899506.3197259856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1504 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899544.551475016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.551475016 kJ/mol
Kinetic Energy: 38.761405408382416 kJ/mol
Temperature: 194.2468963846671 K
Total Energy: -2899505.7900696076 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1506 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899542.368481888 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.368481888 kJ/mol
Kinetic Energy: 36.70586904883385 kJ/mol
Temperature: 183.9458880997147 K
Total Energy: -2899505.662612839 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1508 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899537.1178736156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1178736156 kJ/mol
Kinetic Energy: 32.308179169893265 kJ/mol
Temperature: 161.90753316272534 K
Total Energy: -2899504.8096944457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1510 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899532.787862995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.787862995 kJ/mol
Kinetic Energy: 29.32936365902424 kJ/mol
Temperature: 146.9796516323079 K
Total Energy: -2899503.458499336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1512 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899531.3834369653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3834369653 kJ/mol
Kinetic Energy: 27.31296519935131 kJ/mol
Temperature: 136.8747769885834 K
Total Energy: -2899504.070471766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1514 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899531.438263826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.438263826 kJ/mol
Kinetic Energy: 27.679538011550903 kJ/mol
Temperature: 138.71180096432838 K
Total Energy: -2899503.7587258145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1516 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899529.6923912396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6923912396 kJ/mol
Kinetic Energy: 26.1706270724535 kJ/mol
Temperature: 131.15012295620437 K
Total Energy: -2899503.521764167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1518 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899525.6196922683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6196922683 kJ/mol
Kinetic Energy: 22.794376745820045 kJ/mol
Temperature: 114.23055720628861 K
Total Energy: -2899502.8253155225 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1520 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899523.7124922737 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7124922737 kJ/mol
Kinetic Energy: 20.73861974477768 kJ/mol
Temperature: 103.92844320999956 K
Total Energy: -2899502.973872529 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1522 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899527.314849037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.314849037 kJ/mol
Kinetic Energy: 24.87080228328705 kJ/mol
Temperature: 124.63624843387254 K
Total Energy: -2899502.444046754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1524 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899533.205349002 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.205349002 kJ/mol
Kinetic Energy: 30.175756722688675 kJ/mol
Temperature: 151.22122192642246 K
Total Energy: -2899503.0295922793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1526 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899536.0835709004 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0835709004 kJ/mol
Kinetic Energy: 33.051168382167816 kJ/mol
Temperature: 165.63091075987535 K
Total Energy: -2899503.032402518 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1528 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899535.5832580724 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5832580724 kJ/mol
Kinetic Energy: 31.82973114028573 kJ/mol
Temperature: 159.5098635257899 K
Total Energy: -2899503.753526932 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1530 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899535.028338101 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.028338101 kJ/mol
Kinetic Energy: 32.39670994132757 kJ/mol
Temperature: 162.35119167831508 K
Total Energy: -2899502.63162816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1532 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899536.2783120833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2783120833 kJ/mol
Kinetic Energy: 34.57926355302334 kJ/mol
Temperature: 173.28872763188411 K
Total Energy: -2899501.6990485303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1534 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899538.4715593774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4715593774 kJ/mol
Kinetic Energy: 36.77766036987305 kJ/mol
Temperature: 184.30565940192358 K
Total Energy: -2899501.6938990075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1536 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899538.02870787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.02870787 kJ/mol
Kinetic Energy: 36.277904003858566 kJ/mol
Temperature: 181.80120627325041 K
Total Energy: -2899501.750803866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1538 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899533.1130187623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1130187623 kJ/mol
Kinetic Energy: 31.18199933320284 kJ/mol
Temperature: 156.2638539477091 K
Total Energy: -2899501.931019429 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1540 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899527.5110965907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5110965907 kJ/mol
Kinetic Energy: 25.502090841531754 kJ/mol
Temperature: 127.79985516768996 K
Total Energy: -2899502.009005749 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1542 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899526.8060648865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8060648865 kJ/mol
Kinetic Energy: 24.58687199652195 kJ/mol
Temperature: 123.21337492315608 K
Total Energy: -2899502.21919289 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1544 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899530.162323984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.162323984 kJ/mol
Kinetic Energy: 27.323626399040222 kJ/mol
Temperature: 136.92820397167364 K
Total Energy: -2899502.838697585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1546 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899531.6745397258 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6745397258 kJ/mol
Kinetic Energy: 28.54901511967182 kJ/mol
Temperature: 143.06905344138846 K
Total Energy: -2899503.125524606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1548 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899529.686675874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.686675874 kJ/mol
Kinetic Energy: 26.689206704497337 kJ/mol
Temperature: 133.74890602383365 K
Total Energy: -2899502.9974691696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1550 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899527.971255508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.971255508 kJ/mol
Kinetic Energy: 24.76646900177002 kJ/mol
Temperature: 124.11339803898134 K
Total Energy: -2899503.204786506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1552 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899529.654720189 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.654720189 kJ/mol
Kinetic Energy: 25.905221313238144 kJ/mol
Temperature: 129.8200823019238 K
Total Energy: -2899503.749498876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1554 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899533.6301335017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6301335017 kJ/mol
Kinetic Energy: 29.27399119734764 kJ/mol
Temperature: 146.70216095020967 K
Total Energy: -2899504.3561423044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1556 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899535.896197048 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.896197048 kJ/mol
Kinetic Energy: 31.73709774017334 kJ/mol
Temperature: 159.04564530965942 K
Total Energy: -2899504.159099308 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1558 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899533.7299941 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7299941 kJ/mol
Kinetic Energy: 30.112104535102844 kJ/mol
Temperature: 150.90223865539875 K
Total Energy: -2899503.617889565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1560 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899529.3084262013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3084262013 kJ/mol
Kinetic Energy: 26.02349368482828 kJ/mol
Temperature: 130.4127863297419 K
Total Energy: -2899503.2849325165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1562 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899528.9818548886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9818548886 kJ/mol
Kinetic Energy: 25.11124025285244 kJ/mol
Temperature: 125.84116680226091 K
Total Energy: -2899503.8706146358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1564 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899533.3076708647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3076708647 kJ/mol
Kinetic Energy: 29.358655989170074 kJ/mol
Temperature: 147.12644569611325 K
Total Energy: -2899503.9490148756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1566 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899536.8505845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8505845 kJ/mol
Kinetic Energy: 32.42898526787758 kJ/mol
Temperature: 162.51293457556267 K
Total Energy: -2899504.421599232 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1568 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899536.6581490547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6581490547 kJ/mol
Kinetic Energy: 32.63772556185722 kJ/mol
Temperature: 163.55900485678112 K
Total Energy: -2899504.020423493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1570 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899535.39132752 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.39132752 kJ/mol
Kinetic Energy: 32.284290350973606 kJ/mol
Temperature: 161.78781797478132 K
Total Energy: -2899503.107037169 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1572 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899536.573013605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.573013605 kJ/mol
Kinetic Energy: 33.5783159583807 kJ/mol
Temperature: 168.27263077846652 K
Total Energy: -2899502.9946976467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1574 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899540.5029766927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.5029766927 kJ/mol
Kinetic Energy: 37.12663308531046 kJ/mol
Temperature: 186.05448316572827 K
Total Energy: -2899503.3763436074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1576 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899543.459435925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.459435925 kJ/mol
Kinetic Energy: 40.10860614106059 kJ/mol
Temperature: 200.99818825277086 K
Total Energy: -2899503.350829784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1578 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899541.2433963576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.2433963576 kJ/mol
Kinetic Energy: 37.548554968088865 kJ/mol
Temperature: 188.16888060263744 K
Total Energy: -2899503.6948413895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1580 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899534.720205415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.720205415 kJ/mol
Kinetic Energy: 30.04397777467966 kJ/mol
Temperature: 150.56083174216843 K
Total Energy: -2899504.6762276404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1582 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899530.2440846222 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2440846222 kJ/mol
Kinetic Energy: 25.582171007990837 kJ/mol
Temperature: 128.20116475986694 K
Total Energy: -2899504.6619136143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1584 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899530.7936311956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7936311956 kJ/mol
Kinetic Energy: 25.80178001523018 kJ/mol
Temperature: 129.30170194691988 K
Total Energy: -2899504.9918511803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1586 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899532.040908576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.040908576 kJ/mol
Kinetic Energy: 27.064398497343063 kJ/mol
Temperature: 135.62912271209441 K
Total Energy: -2899504.9765100786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1588 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899529.916746626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.916746626 kJ/mol
Kinetic Energy: 24.622876286506653 kJ/mol
Temperature: 123.39380495432698 K
Total Energy: -2899505.2938703396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1590 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899526.2120695473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2120695473 kJ/mol
Kinetic Energy: 20.72120699286461 kJ/mol
Temperature: 103.8411818483179 K
Total Energy: -2899505.4908625544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1592 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899525.3944536764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3944536764 kJ/mol
Kinetic Energy: 20.47690223157406 kJ/mol
Temperature: 102.616885640461 K
Total Energy: -2899504.917551445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1594 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899529.3171211393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3171211393 kJ/mol
Kinetic Energy: 24.54416359961033 kJ/mol
Temperature: 122.99934827829524 K
Total Energy: -2899504.7729575397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1596 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899535.13380767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.13380767 kJ/mol
Kinetic Energy: 30.143742740154266 kJ/mol
Temperature: 151.06078871501788 K
Total Energy: -2899504.9900649297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1598 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899538.2390809483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2390809483 kJ/mol
Kinetic Energy: 33.05757549405098 kJ/mol
Temperature: 165.6630190280091 K
Total Energy: -2899505.1815054542 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1600 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899537.177594341 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.177594341 kJ/mol
Kinetic Energy: 31.589459389448166 kJ/mol
Temperature: 158.30577813731188 K
Total Energy: -2899505.5881349514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1602 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899535.88202222 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.88202222 kJ/mol
Kinetic Energy: 30.798473298549652 kJ/mol
Temperature: 154.3418714723784 K
Total Energy: -2899505.0835489216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1604 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899538.612497558 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.612497558 kJ/mol
Kinetic Energy: 33.36850266158581 kJ/mol
Temperature: 167.22118330659987 K
Total Energy: -2899505.2439948963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1606 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899542.660692995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.660692995 kJ/mol
Kinetic Energy: 36.73263390362263 kJ/mol
Temperature: 184.080016104624 K
Total Energy: -2899505.9280590913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1608 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899542.577762777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.577762777 kJ/mol
Kinetic Energy: 37.30872389674187 kJ/mol
Temperature: 186.96700361249896 K
Total Energy: -2899505.2690388802 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1610 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899538.5841368255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5841368255 kJ/mol
Kinetic Energy: 33.184787921607494 kJ/mol
Temperature: 166.30052478854762 K
Total Energy: -2899505.399348904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1612 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899535.064179582 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.064179582 kJ/mol
Kinetic Energy: 29.826839581131935 kJ/mol
Temperature: 149.47267666268058 K
Total Energy: -2899505.237340001 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1614 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899534.5947452323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5947452323 kJ/mol
Kinetic Energy: 29.24757096171379 kJ/mol
Temperature: 146.56975995185687 K
Total Energy: -2899505.3471742705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1616 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899536.3472739393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3472739393 kJ/mol
Kinetic Energy: 30.61257053166628 kJ/mol
Temperature: 153.41024798979413 K
Total Energy: -2899505.7347034076 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1618 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899536.4031053563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4031053563 kJ/mol
Kinetic Energy: 30.393065974116325 kJ/mol
Temperature: 152.31023423649643 K
Total Energy: -2899506.010039382 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1620 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899532.78111059 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.78111059 kJ/mol
Kinetic Energy: 26.053298100829124 kJ/mol
Temperature: 130.5621466340375 K
Total Energy: -2899506.727812489 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1622 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899528.482169293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.482169293 kJ/mol
Kinetic Energy: 22.14150834083557 kJ/mol
Temperature: 110.95880634793565 K
Total Energy: -2899506.340660952 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1624 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899527.711975344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.711975344 kJ/mol
Kinetic Energy: 20.987457999959588 kJ/mol
Temperature: 105.17545833397668 K
Total Energy: -2899506.724517344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1626 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899529.70879209 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.70879209 kJ/mol
Kinetic Energy: 23.534268379211426 kJ/mol
Temperature: 117.93841175730488 K
Total Energy: -2899506.1745237107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1628 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899529.6698941397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6698941397 kJ/mol
Kinetic Energy: 23.76370455697179 kJ/mol
Temperature: 119.08819631693989 K
Total Energy: -2899505.906189583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1630 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899526.7141384054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7141384054 kJ/mol
Kinetic Energy: 21.202131636440754 kJ/mol
Temperature: 106.25126266002567 K
Total Energy: -2899505.512006769 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1632 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899524.2270063073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2270063073 kJ/mol
Kinetic Energy: 19.68057695031166 kJ/mol
Temperature: 98.62622243389893 K
Total Energy: -2899504.546429357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1634 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899525.886805135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.886805135 kJ/mol
Kinetic Energy: 21.312410295009613 kJ/mol
Temperature: 106.80390740906857 K
Total Energy: -2899504.57439484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1636 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899531.112013593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.112013593 kJ/mol
Kinetic Energy: 27.063144512474537 kJ/mol
Temperature: 135.62283855737252 K
Total Energy: -2899504.0488690804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1638 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899535.610133587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.610133587 kJ/mol
Kinetic Energy: 31.990173776634037 kJ/mol
Temperature: 160.3138974309097 K
Total Energy: -2899503.6199598103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1640 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899536.143340478 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.143340478 kJ/mol
Kinetic Energy: 31.7990432260558 kJ/mol
Temperature: 159.35607570429897 K
Total Energy: -2899504.344297252 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1642 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899534.5418888093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5418888093 kJ/mol
Kinetic Energy: 29.69937190413475 kJ/mol
Temperature: 148.8338917583357 K
Total Energy: -2899504.842516905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1644 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899535.570723333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.570723333 kJ/mol
Kinetic Energy: 31.283566176891327 kJ/mol
Temperature: 156.77284075957039 K
Total Energy: -2899504.287157156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1646 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899539.4742664597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4742664597 kJ/mol
Kinetic Energy: 35.05952510237694 kJ/mol
Temperature: 175.69548544760187 K
Total Energy: -2899504.4147413573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1648 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899540.8193937684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.8193937684 kJ/mol
Kinetic Energy: 36.543491542339325 kJ/mol
Temperature: 183.13215788671212 K
Total Energy: -2899504.275902226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1650 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899537.4673421243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4673421243 kJ/mol
Kinetic Energy: 33.598244190216064 kJ/mol
Temperature: 168.37249808574472 K
Total Energy: -2899503.869097934 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1652 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899532.6854344364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6854344364 kJ/mol
Kinetic Energy: 29.359382569789886 kJ/mol
Temperature: 147.1300868445413 K
Total Energy: -2899503.3260518666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1654 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899530.886982271 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.886982271 kJ/mol
Kinetic Energy: 27.744171887636185 kJ/mol
Temperature: 139.0357038181749 K
Total Energy: -2899503.1428103833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1656 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899532.436980388 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.436980388 kJ/mol
Kinetic Energy: 29.638945996761322 kJ/mol
Temperature: 148.53107650061088 K
Total Energy: -2899502.7980343914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1658 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899533.997996821 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.997996821 kJ/mol
Kinetic Energy: 31.34439653158188 kJ/mol
Temperature: 157.07768284360026 K
Total Energy: -2899502.6536002895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1660 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899531.6442511086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6442511086 kJ/mol
Kinetic Energy: 29.02747130393982 kJ/mol
Temperature: 145.4667639441663 K
Total Energy: -2899502.6167798047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1662 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899526.3552482515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3552482515 kJ/mol
Kinetic Energy: 24.451903700828552 kJ/mol
Temperature: 122.53700180735825 K
Total Energy: -2899501.9033445506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1664 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899524.039194338 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.039194338 kJ/mol
Kinetic Energy: 22.00738910585642 kJ/mol
Temperature: 110.28668817095767 K
Total Energy: -2899502.031805232 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1666 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899527.004128609 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.004128609 kJ/mol
Kinetic Energy: 24.28529730439186 kJ/mol
Temperature: 121.70207915466564 K
Total Energy: -2899502.7188313045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1668 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899530.2464914136 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2464914136 kJ/mol
Kinetic Energy: 27.047793596982956 kJ/mol
Temperature: 135.54590977577942 K
Total Energy: -2899503.1986978166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1670 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899529.497059931 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.497059931 kJ/mol
Kinetic Energy: 27.076660305261612 kJ/mol
Temperature: 135.69057090023796 K
Total Energy: -2899502.420399626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1672 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899526.722705421 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.722705421 kJ/mol
Kinetic Energy: 24.178895607590675 kJ/mol
Temperature: 121.16886321071478 K
Total Energy: -2899502.5438098134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1674 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899526.470062532 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.470062532 kJ/mol
Kinetic Energy: 23.33182391524315 kJ/mol
Temperature: 116.92389207202042 K
Total Energy: -2899503.1382386168 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1676 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899530.4368990157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4368990157 kJ/mol
Kinetic Energy: 26.941291347146034 kJ/mol
Temperature: 135.01218992556127 K
Total Energy: -2899503.4956076685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1678 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899535.882629781 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.882629781 kJ/mol
Kinetic Energy: 32.598733097314835 kJ/mol
Temperature: 163.36360004263807 K
Total Energy: -2899503.2838966837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1680 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899538.440861733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.440861733 kJ/mol
Kinetic Energy: 34.06908419728279 kJ/mol
Temperature: 170.73204127317177 K
Total Energy: -2899504.371777536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1682 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899537.1393836522 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1393836522 kJ/mol
Kinetic Energy: 32.17310696281493 kJ/mol
Temperature: 161.23063931080324 K
Total Energy: -2899504.9662766894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.39183247145716954 kJ/mol
Step: 1684 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899536.1079008672 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1079008672 kJ/mol
Kinetic Energy: 31.246438167989254 kJ/mol
Temperature: 156.58677938170788 K
Total Energy: -2899504.8614626992 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1686 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899538.7203347706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7203347706 kJ/mol
Kinetic Energy: 33.66859412193298 kJ/mol
Temperature: 168.72504608427343 K
Total Energy: -2899505.0517406487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1688 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899541.863094621 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.863094621 kJ/mol
Kinetic Energy: 36.916588336229324 kJ/mol
Temperature: 185.0018758058805 K
Total Energy: -2899504.9465062846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1690 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899541.062505461 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.062505461 kJ/mol
Kinetic Energy: 36.05640810728073 kJ/mol
Temperature: 180.69121322684555 K
Total Energy: -2899505.0060973535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1692 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899536.996032966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.996032966 kJ/mol
Kinetic Energy: 31.95984473824501 kJ/mol
Temperature: 160.1619080611918 K
Total Energy: -2899505.0361882276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1694 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899533.857424414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.857424414 kJ/mol
Kinetic Energy: 27.89227792620659 kJ/mol
Temperature: 139.77791473712955 K
Total Energy: -2899505.9651464876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1696 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899534.138489084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.138489084 kJ/mol
Kinetic Energy: 28.05453360080719 kJ/mol
Temperature: 140.59103440809872 K
Total Energy: -2899506.083955483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1698 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899536.4592744727 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4592744727 kJ/mol
Kinetic Energy: 30.042050302028656 kJ/mol
Temperature: 150.5511725057094 K
Total Energy: -2899506.4172241706 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1700 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899537.3368748813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3368748813 kJ/mol
Kinetic Energy: 31.48245397210121 kJ/mol
Temperature: 157.76953673953489 K
Total Energy: -2899505.854420909 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1702 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899535.0059814346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0059814346 kJ/mol
Kinetic Energy: 29.293496564030647 kJ/mol
Temperature: 146.79990913299872 K
Total Energy: -2899505.7124848706 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1704 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899532.5711093615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5711093615 kJ/mol
Kinetic Energy: 26.584390610456467 kJ/mol
Temperature: 133.22363608730552 K
Total Energy: -2899505.986718751 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1706 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899533.9822193678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9822193678 kJ/mol
Kinetic Energy: 28.085403084754944 kJ/mol
Temperature: 140.74573213865497 K
Total Energy: -2899505.896816283 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1708 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899537.4767005225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4767005225 kJ/mol
Kinetic Energy: 31.550440222024918 kJ/mol
Temperature: 158.11023950573687 K
Total Energy: -2899505.9262603004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1710 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899538.812570109 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.812570109 kJ/mol
Kinetic Energy: 32.93937176465988 kJ/mol
Temperature: 165.0706589901466 K
Total Energy: -2899505.8731983444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1712 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899536.6940205125 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6940205125 kJ/mol
Kinetic Energy: 31.566344290971756 kJ/mol
Temperature: 158.18994033186178 K
Total Energy: -2899505.1276762215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1714 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899534.4803862465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4803862465 kJ/mol
Kinetic Energy: 30.585561588406563 kJ/mol
Temperature: 153.27489677258325 K
Total Energy: -2899503.894824658 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1716 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899535.079935815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.079935815 kJ/mol
Kinetic Energy: 31.084070309996605 kJ/mol
Temperature: 155.7730975207071 K
Total Energy: -2899503.995865505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1718 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899538.1338639874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1338639874 kJ/mol
Kinetic Energy: 33.4968144595623 kJ/mol
Temperature: 167.86419839503318 K
Total Energy: -2899504.637049528 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1720 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899539.914823163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.914823163 kJ/mol
Kinetic Energy: 36.065093249082565 kJ/mol
Temperature: 180.73473749594498 K
Total Energy: -2899503.8497299138 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1722 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899537.5774745573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5774745573 kJ/mol
Kinetic Energy: 33.566878855228424 kJ/mol
Temperature: 168.2153154730086 K
Total Energy: -2899504.010595702 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1724 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899533.402367665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.402367665 kJ/mol
Kinetic Energy: 29.69673030078411 kJ/mol
Temperature: 148.82065376433277 K
Total Energy: -2899503.705637364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1726 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899532.2038263963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2038263963 kJ/mol
Kinetic Energy: 28.056775823235512 kJ/mol
Temperature: 140.60227096526472 K
Total Energy: -2899504.147050573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1728 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899534.105709049 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.105709049 kJ/mol
Kinetic Energy: 29.666128244251013 kJ/mol
Temperature: 148.66729620565002 K
Total Energy: -2899504.4395808047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1730 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899534.8881991226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8881991226 kJ/mol
Kinetic Energy: 30.734307929873466 kJ/mol
Temperature: 154.02031647225883 K
Total Energy: -2899504.1538911927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1732 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899532.0871098186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0871098186 kJ/mol
Kinetic Energy: 28.232902958989143 kJ/mol
Temperature: 141.48490535709885 K
Total Energy: -2899503.8542068596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1734 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899528.065348639 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.065348639 kJ/mol
Kinetic Energy: 24.439017221331596 kJ/mol
Temperature: 122.4724231724704 K
Total Energy: -2899503.626331418 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1736 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899526.8879148834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8879148834 kJ/mol
Kinetic Energy: 22.833554523065686 kJ/mol
Temperature: 114.42689068689995 K
Total Energy: -2899504.0543603604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1738 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899529.474408985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.474408985 kJ/mol
Kinetic Energy: 25.796769686043262 kJ/mol
Temperature: 129.27659344313446 K
Total Energy: -2899503.677639299 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1740 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899533.308523087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.308523087 kJ/mol
Kinetic Energy: 30.26205664873123 kJ/mol
Temperature: 151.6537008991371 K
Total Energy: -2899503.046466438 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1742 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899533.9835837446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9835837446 kJ/mol
Kinetic Energy: 30.798077777028084 kJ/mol
Temperature: 154.33988937634217 K
Total Energy: -2899503.1855059676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1744 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899531.4933423665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4933423665 kJ/mol
Kinetic Energy: 27.910708226263523 kJ/mol
Temperature: 139.87027538679587 K
Total Energy: -2899503.5826341403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1746 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899531.1192949056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1192949056 kJ/mol
Kinetic Energy: 27.696339279413223 kJ/mol
Temperature: 138.79599796655774 K
Total Energy: -2899503.422955626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1748 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899535.040787604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.040787604 kJ/mol
Kinetic Energy: 32.41500973701477 kJ/mol
Temperature: 162.44289832515258 K
Total Energy: -2899502.625777867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1750 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899539.135083455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.135083455 kJ/mol
Kinetic Energy: 37.23823010921478 kJ/mol
Temperature: 186.61373470242546 K
Total Energy: -2899501.896853346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1752 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899538.8426528876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8426528876 kJ/mol
Kinetic Energy: 36.87411168217659 kJ/mol
Temperature: 184.78901050516143 K
Total Energy: -2899501.9685412054 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1754 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899535.466488741 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.466488741 kJ/mol
Kinetic Energy: 33.86319920420647 kJ/mol
Temperature: 169.70027989878656 K
Total Energy: -2899501.6032895367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1756 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899532.836320704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.836320704 kJ/mol
Kinetic Energy: 31.96446542441845 kJ/mol
Temperature: 160.1850639281915 K
Total Energy: -2899500.8718552794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1758 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899533.389979645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.389979645 kJ/mol
Kinetic Energy: 32.81378726661205 kJ/mol
Temperature: 164.44131135110197 K
Total Energy: -2899500.5761923785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1760 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899535.812826589 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.812826589 kJ/mol
Kinetic Energy: 35.58544787764549 kJ/mol
Temperature: 178.331067562275 K
Total Energy: -2899500.2273787116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1762 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899536.1644128296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1644128296 kJ/mol
Kinetic Energy: 35.70457857847214 kJ/mol
Temperature: 178.92807297670464 K
Total Energy: -2899500.459834251 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1764 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899532.496275551 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.496275551 kJ/mol
Kinetic Energy: 31.928552836179733 kJ/mol
Temperature: 160.00509344639357 K
Total Energy: -2899500.567722715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1766 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899528.8612829926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8612829926 kJ/mol
Kinetic Energy: 28.711167345754802 kJ/mol
Temperature: 143.88165469582265 K
Total Energy: -2899500.150115647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1768 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899530.1211425653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1211425653 kJ/mol
Kinetic Energy: 30.195617005228996 kJ/mol
Temperature: 151.32074871612824 K
Total Energy: -2899499.92552556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1770 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899534.4740181826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4740181826 kJ/mol
Kinetic Energy: 34.4590482711792 kJ/mol
Temperature: 172.68628700440414 K
Total Energy: -2899500.0149699114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1772 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899536.2997123436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2997123436 kJ/mol
Kinetic Energy: 36.54573795199394 kJ/mol
Temperature: 183.14341542752678 K
Total Energy: -2899499.7539743916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1774 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899533.6893084683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6893084683 kJ/mol
Kinetic Energy: 34.15377853810787 kJ/mol
Temperature: 171.15647409941442 K
Total Energy: -2899499.53552993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1776 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899530.382884139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.382884139 kJ/mol
Kinetic Energy: 30.084197752177715 kJ/mol
Temperature: 150.76238805106243 K
Total Energy: -2899500.298686387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1778 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899530.2562567657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2562567657 kJ/mol
Kinetic Energy: 30.148243129253387 kJ/mol
Temperature: 151.08334173149953 K
Total Energy: -2899500.1080136364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1780 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899533.2674225797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2674225797 kJ/mol
Kinetic Energy: 32.7603712528944 kJ/mol
Temperature: 164.17362511081794 K
Total Energy: -2899500.507051327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1782 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899535.139205138 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.139205138 kJ/mol
Kinetic Energy: 34.086834125220776 kJ/mol
Temperature: 170.82099234129427 K
Total Energy: -2899501.052371013 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1784 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899532.498901187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.498901187 kJ/mol
Kinetic Energy: 31.548662438988686 kJ/mol
Temperature: 158.10133041604843 K
Total Energy: -2899500.950238748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1786 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899528.246120041 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.246120041 kJ/mol
Kinetic Energy: 26.805256336927414 kJ/mol
Temperature: 134.33047113192566 K
Total Energy: -2899501.440863704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1788 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899528.6921794666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6921794666 kJ/mol
Kinetic Energy: 26.729700177907944 kJ/mol
Temperature: 133.95183291595671 K
Total Energy: -2899501.9624792887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1790 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899534.1652066517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1652066517 kJ/mol
Kinetic Energy: 32.08893142640591 kJ/mol
Temperature: 160.80880639409918 K
Total Energy: -2899502.0762752253 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1792 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899538.0833880864 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0833880864 kJ/mol
Kinetic Energy: 35.37428392469883 kJ/mol
Temperature: 177.27285148223223 K
Total Energy: -2899502.7091041617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1794 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899537.684700652 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.684700652 kJ/mol
Kinetic Energy: 34.61530468612909 kJ/mol
Temperature: 173.4693422967607 K
Total Energy: -2899503.069395966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1796 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899536.2068132465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2068132465 kJ/mol
Kinetic Energy: 33.19857330992818 kJ/mol
Temperature: 166.36960816848543 K
Total Energy: -2899503.0082399365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1798 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899537.4654210117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4654210117 kJ/mol
Kinetic Energy: 33.99367202818394 kJ/mol
Temperature: 170.3541246408218 K
Total Energy: -2899503.4717489835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1800 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899541.3714804556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.3714804556 kJ/mol
Kinetic Energy: 37.909890577197075 kJ/mol
Temperature: 189.97965913048085 K
Total Energy: -2899503.4615898784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1802 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899544.2031521555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.2031521555 kJ/mol
Kinetic Energy: 40.4471470117569 kJ/mol
Temperature: 202.69473441097335 K
Total Energy: -2899503.7560051437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1804 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899542.293970913 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.293970913 kJ/mol
Kinetic Energy: 37.395430505275726 kJ/mol
Temperature: 187.40152061275458 K
Total Energy: -2899504.898540408 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1806 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899536.653191428 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.653191428 kJ/mol
Kinetic Energy: 32.72449004650116 kJ/mol
Temperature: 163.99381189437256 K
Total Energy: -2899503.9287013817 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1808 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899532.8769250875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8769250875 kJ/mol
Kinetic Energy: 29.10826313495636 kJ/mol
Temperature: 145.8716399351902 K
Total Energy: -2899503.7686619526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1810 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899533.540774828 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.540774828 kJ/mol
Kinetic Energy: 29.67072695493698 kJ/mol
Temperature: 148.69034194583176 K
Total Energy: -2899503.870047873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1812 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899534.628028333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.628028333 kJ/mol
Kinetic Energy: 31.17260980606079 kJ/mol
Temperature: 156.21679975845444 K
Total Energy: -2899503.455418527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1814 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899532.293526656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.293526656 kJ/mol
Kinetic Energy: 29.39171278476715 kJ/mol
Temperature: 147.292104806806 K
Total Energy: -2899502.901813871 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.0661321674427853 kJ/mol
Step: 1816 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899528.1921535865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1921535865 kJ/mol
Kinetic Energy: 25.568859815597534 kJ/mol
Temperature: 128.13445774080154 K
Total Energy: -2899502.623293771 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1818 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899551.3661658033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899551.3661658033 kJ/mol
Kinetic Energy: 45.79099676012993 kJ/mol
Temperature: 229.47462583727767 K
Total Energy: -2899505.575169043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1820 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899545.5086401156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.5086401156 kJ/mol
Kinetic Energy: 40.374810457229614 kJ/mol
Temperature: 202.33223075394534 K
Total Energy: -2899505.1338296584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1822 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899539.632727362 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.632727362 kJ/mol
Kinetic Energy: 34.84396901726723 kJ/mol
Temperature: 174.61525886427123 K
Total Energy: -2899504.788758345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1824 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899537.8751992546 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8751992546 kJ/mol
Kinetic Energy: 33.64132907986641 kJ/mol
Temperature: 168.5884114667865 K
Total Energy: -2899504.2338701747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1826 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899537.1959297257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1959297257 kJ/mol
Kinetic Energy: 33.11309525370598 kJ/mol
Temperature: 165.94124787155548 K
Total Energy: -2899504.082834472 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1828 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899533.1773769204 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1773769204 kJ/mol
Kinetic Energy: 28.76264487951994 kJ/mol
Temperature: 144.13962653822784 K
Total Energy: -2899504.414732041 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1830 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899525.9190113824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9190113824 kJ/mol
Kinetic Energy: 21.454191237688065 kJ/mol
Temperature: 107.51442107057336 K
Total Energy: -2899504.4648201447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1832 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899519.8454279667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8454279667 kJ/mol
Kinetic Energy: 15.386495426297188 kJ/mol
Temperature: 77.10708503228732 K
Total Energy: -2899504.4589325404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1834 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899520.000581738 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.000581738 kJ/mol
Kinetic Energy: 15.563644587993622 kJ/mol
Temperature: 77.99484115191544 K
Total Energy: -2899504.43693715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1836 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899524.994705814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.994705814 kJ/mol
Kinetic Energy: 20.77243100106716 kJ/mol
Temperature: 104.09788318586993 K
Total Energy: -2899504.222274813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1838 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899527.631493058 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.631493058 kJ/mol
Kinetic Energy: 23.56886199116707 kJ/mol
Temperature: 118.11177238977734 K
Total Energy: -2899504.062631067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1840 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899524.7087858664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7087858664 kJ/mol
Kinetic Energy: 21.20057585835457 kJ/mol
Temperature: 106.24346611442779 K
Total Energy: -2899503.508210008 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1842 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899521.813794225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.813794225 kJ/mol
Kinetic Energy: 18.195943251252174 kJ/mol
Temperature: 91.18620612716234 K
Total Energy: -2899503.6178509737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1844 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899524.5802256954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5802256954 kJ/mol
Kinetic Energy: 21.324523344635963 kJ/mol
Temperature: 106.86461011762317 K
Total Energy: -2899503.2557023508 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1846 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899530.41367096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.41367096 kJ/mol
Kinetic Energy: 26.76739876717329 kJ/mol
Temperature: 134.14075367065388 K
Total Energy: -2899503.6462721927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1848 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899533.857304703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.857304703 kJ/mol
Kinetic Energy: 30.180485136806965 kJ/mol
Temperature: 151.2449176556568 K
Total Energy: -2899503.676819566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1850 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899532.8491099253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8491099253 kJ/mol
Kinetic Energy: 29.658688254654408 kJ/mol
Temperature: 148.6300118277218 K
Total Energy: -2899503.1904216707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1852 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899530.1201349087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1201349087 kJ/mol
Kinetic Energy: 26.875791430473328 kJ/mol
Temperature: 134.68394704083923 K
Total Energy: -2899503.244343478 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1854 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899530.624174497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.624174497 kJ/mol
Kinetic Energy: 26.86654606461525 kJ/mol
Temperature: 134.63761529396496 K
Total Energy: -2899503.7576284325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1856 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899535.3039330738 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3039330738 kJ/mol
Kinetic Energy: 31.672130584716797 kJ/mol
Temperature: 158.72007227686 K
Total Energy: -2899503.631802489 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1858 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899538.1247081324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1247081324 kJ/mol
Kinetic Energy: 34.12678949534893 kJ/mol
Temperature: 171.0212226105408 K
Total Energy: -2899503.997918637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1860 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899534.0346115003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0346115003 kJ/mol
Kinetic Energy: 29.38284733146429 kJ/mol
Temperature: 147.24767693400366 K
Total Energy: -2899504.651764169 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1862 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899526.6323847077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6323847077 kJ/mol
Kinetic Energy: 22.585248172283173 kJ/mol
Temperature: 113.18254112103837 K
Total Energy: -2899504.0471365354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1864 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899523.4251372726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4251372726 kJ/mol
Kinetic Energy: 19.623718604445457 kJ/mol
Temperature: 98.34128546885051 K
Total Energy: -2899503.801418668 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1866 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899525.420526776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.420526776 kJ/mol
Kinetic Energy: 21.3888895586133 kJ/mol
Temperature: 107.18717162346644 K
Total Energy: -2899504.0316372174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1868 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899527.7916908097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7916908097 kJ/mol
Kinetic Energy: 24.471472054719925 kJ/mol
Temperature: 122.63506564097597 K
Total Energy: -2899503.320218755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1870 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899526.8893756694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8893756694 kJ/mol
Kinetic Energy: 23.430801056325436 kJ/mol
Temperature: 117.4199009825772 K
Total Energy: -2899503.458574613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1872 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899524.3664425905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3664425905 kJ/mol
Kinetic Energy: 20.92948578298092 kJ/mol
Temperature: 104.88493937301533 K
Total Energy: -2899503.4369568075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1874 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899524.78342194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.78342194 kJ/mol
Kinetic Energy: 21.49648427963257 kJ/mol
Temperature: 107.72636622709778 K
Total Energy: -2899503.2869376605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1876 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899530.8373203385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8373203385 kJ/mol
Kinetic Energy: 27.495254695415497 kJ/mol
Temperature: 137.78829311321635 K
Total Energy: -2899503.342065643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1878 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899537.783833528 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.783833528 kJ/mol
Kinetic Energy: 35.383039981126785 kJ/mol
Temperature: 177.31673112921044 K
Total Energy: -2899502.400793547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1880 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899538.2960428717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2960428717 kJ/mol
Kinetic Energy: 36.29004806280136 kJ/mol
Temperature: 181.8620643802849 K
Total Energy: -2899502.005994809 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1882 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899533.712543718 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.712543718 kJ/mol
Kinetic Energy: 32.036510437726974 kJ/mol
Temperature: 160.54610657067903 K
Total Energy: -2899501.6760332803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1884 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899531.7427317714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7427317714 kJ/mol
Kinetic Energy: 30.521468460559845 kJ/mol
Temperature: 152.9537037964091 K
Total Energy: -2899501.221263311 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1886 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899534.4121730286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4121730286 kJ/mol
Kinetic Energy: 32.44961756467819 kJ/mol
Temperature: 162.61633019748558 K
Total Energy: -2899501.962555464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1888 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899537.1350708734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1350708734 kJ/mol
Kinetic Energy: 35.50897861458361 kJ/mol
Temperature: 177.94785346407357 K
Total Energy: -2899501.626092259 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1890 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899535.829944283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.829944283 kJ/mol
Kinetic Energy: 35.337961830198765 kJ/mol
Temperature: 177.0908288219986 K
Total Energy: -2899500.4919824526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1892 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899530.661865235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.661865235 kJ/mol
Kinetic Energy: 30.80433037877083 kJ/mol
Temperature: 154.37122334037318 K
Total Energy: -2899499.857534856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1894 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899526.5418749447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5418749447 kJ/mol
Kinetic Energy: 26.951170831918716 kJ/mol
Temperature: 135.0616994630704 K
Total Energy: -2899499.590704113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1896 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899528.66344767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.66344767 kJ/mol
Kinetic Energy: 28.537879794836044 kJ/mol
Temperature: 143.0132504521316 K
Total Energy: -2899500.1255678753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1898 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899534.031748799 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.031748799 kJ/mol
Kinetic Energy: 33.35350203514099 kJ/mol
Temperature: 167.1460099453651 K
Total Energy: -2899500.678246764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1900 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899534.6024340056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6024340056 kJ/mol
Kinetic Energy: 34.034365087747574 kJ/mol
Temperature: 170.558051728639 K
Total Energy: -2899500.568068918 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1902 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899528.31668879 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.31668879 kJ/mol
Kinetic Energy: 28.248497679829597 kJ/mol
Temperature: 141.56305593217033 K
Total Energy: -2899500.06819111 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1904 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899522.887251862 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.887251862 kJ/mol
Kinetic Energy: 23.41642853617668 kJ/mol
Temperature: 117.34787528065263 K
Total Energy: -2899499.4708233257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1906 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899524.2307888167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2307888167 kJ/mol
Kinetic Energy: 23.84904130268842 kJ/mol
Temperature: 119.51584845773246 K
Total Energy: -2899500.381747514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1908 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899529.0309377084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0309377084 kJ/mol
Kinetic Energy: 28.2497715651989 kJ/mol
Temperature: 141.56943981522952 K
Total Energy: -2899500.7811661432 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1910 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899531.0379263707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0379263707 kJ/mol
Kinetic Energy: 30.660191774368286 kJ/mol
Temperature: 153.64889461520377 K
Total Energy: -2899500.3777345964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1912 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899528.563990727 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.563990727 kJ/mol
Kinetic Energy: 27.81480659544468 kJ/mol
Temperature: 139.38967892883667 K
Total Energy: -2899500.7491841316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1914 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899525.424310817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.424310817 kJ/mol
Kinetic Energy: 24.56017614901066 kJ/mol
Temperature: 123.07959273773757 K
Total Energy: -2899500.864134668 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1916 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899527.2235461585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2235461585 kJ/mol
Kinetic Energy: 26.212467923760414 kJ/mol
Temperature: 131.35980202802418 K
Total Energy: -2899501.0110782348 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1918 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899533.662276607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.662276607 kJ/mol
Kinetic Energy: 31.998696371912956 kJ/mol
Temperature: 160.35660712279602 K
Total Energy: -2899501.663580235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1920 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899537.3301574234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3301574234 kJ/mol
Kinetic Energy: 35.588161647319794 kJ/mol
Temperature: 178.34466720684884 K
Total Energy: -2899501.741995776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1922 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899533.3740530405 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3740530405 kJ/mol
Kinetic Energy: 32.65124908089638 kJ/mol
Temperature: 163.62677591858545 K
Total Energy: -2899500.7228039596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1924 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899526.587339956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.587339956 kJ/mol
Kinetic Energy: 27.25463831424713 kJ/mol
Temperature: 136.5824806621756 K
Total Energy: -2899499.3327016416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1926 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899525.0639908323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0639908323 kJ/mol
Kinetic Energy: 25.054867044091225 kJ/mol
Temperature: 125.55866102813481 K
Total Energy: -2899500.009123788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1928 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899528.4164550034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4164550034 kJ/mol
Kinetic Energy: 29.033067017793655 kJ/mol
Temperature: 145.49480601430574 K
Total Energy: -2899499.3833879856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1930 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899530.366998366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.366998366 kJ/mol
Kinetic Energy: 31.072219610214233 kJ/mol
Temperature: 155.71370953855168 K
Total Energy: -2899499.294778756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1932 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899527.6009375714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6009375714 kJ/mol
Kinetic Energy: 27.508048593997955 kJ/mol
Temperature: 137.85240779291178 K
Total Energy: -2899500.0928889774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1934 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899523.049690237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.049690237 kJ/mol
Kinetic Energy: 23.2119023501873 kJ/mol
Temperature: 116.32292336161724 K
Total Energy: -2899499.8377878866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1936 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899522.7883698544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7883698544 kJ/mol
Kinetic Energy: 22.631359681487083 kJ/mol
Temperature: 113.4136219463104 K
Total Energy: -2899500.157010173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1938 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899528.2400011932 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2400011932 kJ/mol
Kinetic Energy: 28.40350168943405 kJ/mol
Temperature: 142.33983498534502 K
Total Energy: -2899499.836499504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1940 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899533.7464196817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7464196817 kJ/mol
Kinetic Energy: 32.55812694132328 kJ/mol
Temperature: 163.16010845887405 K
Total Energy: -2899501.1882927404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1942 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899532.9967198106 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9967198106 kJ/mol
Kinetic Energy: 32.05289116501808 kJ/mol
Temperature: 160.62819609770463 K
Total Energy: -2899500.9438286456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1944 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899527.759983602 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.759983602 kJ/mol
Kinetic Energy: 27.065492749214172 kJ/mol
Temperature: 135.6346063891589 K
Total Energy: -2899500.6944908528 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1946 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899525.2420199118 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2420199118 kJ/mol
Kinetic Energy: 25.072324313223362 kJ/mol
Temperature: 125.64614548109884 K
Total Energy: -2899500.1696955985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1948 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899527.885684243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.885684243 kJ/mol
Kinetic Energy: 27.446596071124077 kJ/mol
Temperature: 137.54444780752183 K
Total Energy: -2899500.439088172 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1950 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899530.987279725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.987279725 kJ/mol
Kinetic Energy: 29.709226101636887 kJ/mol
Temperature: 148.88327457252896 K
Total Energy: -2899501.278053623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1952 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899529.857253632 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.857253632 kJ/mol
Kinetic Energy: 28.0945565700531 kJ/mol
Temperature: 140.7916034400574 K
Total Energy: -2899501.762697062 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1954 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899525.739615009 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.739615009 kJ/mol
Kinetic Energy: 23.906312942504883 kJ/mol
Temperature: 119.80285658264432 K
Total Energy: -2899501.8333020667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1956 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899523.888424322 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.888424322 kJ/mol
Kinetic Energy: 22.006977148354053 kJ/mol
Temperature: 110.28462370849988 K
Total Energy: -2899501.8814471737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1958 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899527.3043846386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3043846386 kJ/mol
Kinetic Energy: 25.210281245410442 kJ/mol
Temperature: 126.33749569479092 K
Total Energy: -2899502.094103393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1960 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899532.6747530377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6747530377 kJ/mol
Kinetic Energy: 31.063847452402115 kJ/mol
Temperature: 155.6717537411828 K
Total Energy: -2899501.6109055853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1962 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899533.2059408873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2059408873 kJ/mol
Kinetic Energy: 32.287786424160004 kJ/mol
Temperature: 161.80533801459507 K
Total Energy: -2899500.918154463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1964 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899528.209269987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.209269987 kJ/mol
Kinetic Energy: 26.767618715763092 kJ/mol
Temperature: 134.14185590960736 K
Total Energy: -2899501.441651271 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1966 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899524.7115410315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7115410315 kJ/mol
Kinetic Energy: 22.659877693280578 kJ/mol
Temperature: 113.55653563129123 K
Total Energy: -2899502.051663338 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1968 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899526.2151221843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2151221843 kJ/mol
Kinetic Energy: 23.72814628481865 kJ/mol
Temperature: 118.91000143639371 K
Total Energy: -2899502.4869758994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1970 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899529.6483389656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6483389656 kJ/mol
Kinetic Energy: 27.421287447214127 kJ/mol
Temperature: 137.41761748249934 K
Total Energy: -2899502.2270515184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1972 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899529.956649689 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.956649689 kJ/mol
Kinetic Energy: 27.584982983767986 kJ/mol
Temperature: 138.2379528029708 K
Total Energy: -2899502.3716667052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1974 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899526.7965892516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7965892516 kJ/mol
Kinetic Energy: 24.55449727922678 kJ/mol
Temperature: 123.0511339442839 K
Total Energy: -2899502.2420919724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1976 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899524.317530927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.317530927 kJ/mol
Kinetic Energy: 22.29182605445385 kJ/mol
Temperature: 111.7121007404985 K
Total Energy: -2899502.0257048723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1978 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899526.8634439143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8634439143 kJ/mol
Kinetic Energy: 24.87220223248005 kJ/mol
Temperature: 124.64326406663848 K
Total Energy: -2899501.991241682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1980 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899532.384857316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.384857316 kJ/mol
Kinetic Energy: 31.25410360097885 kJ/mol
Temperature: 156.62519353496128 K
Total Energy: -2899501.130753715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1982 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899534.528065729 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.528065729 kJ/mol
Kinetic Energy: 33.49936380982399 kJ/mol
Temperature: 167.8769740766916 K
Total Energy: -2899501.028701919 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1984 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899530.81860834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.81860834 kJ/mol
Kinetic Energy: 29.87661799788475 kJ/mol
Temperature: 149.72213363822888 K
Total Energy: -2899500.941990342 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1986 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899526.778892044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.778892044 kJ/mol
Kinetic Energy: 26.199445739388466 kJ/mol
Temperature: 131.29454332876523 K
Total Energy: -2899500.5794463046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1988 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899527.765702302 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.765702302 kJ/mol
Kinetic Energy: 27.239013731479645 kJ/mol
Temperature: 136.50418043859204 K
Total Energy: -2899500.5266885706 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1990 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899531.173774829 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.173774829 kJ/mol
Kinetic Energy: 29.833931013941765 kJ/mol
Temperature: 149.5082143012083 K
Total Energy: -2899501.339843815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1992 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899532.3590985388 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3590985388 kJ/mol
Kinetic Energy: 31.29579919576645 kJ/mol
Temperature: 156.83414467579507 K
Total Energy: -2899501.063299343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1994 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899530.0135588953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0135588953 kJ/mol
Kinetic Energy: 28.918527200818062 kJ/mol
Temperature: 144.92080711706333 K
Total Energy: -2899501.0950316945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1996 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899527.315567731 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.315567731 kJ/mol
Kinetic Energy: 26.091966435313225 kJ/mol
Temperature: 130.7559271196201 K
Total Energy: -2899501.2236012956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1998 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899528.5379664605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5379664605 kJ/mol
Kinetic Energy: 27.09303843975067 kJ/mol
Temperature: 135.77264743382986 K
Total Energy: -2899501.4449280207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2000 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899534.0540998913 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0540998913 kJ/mol
Kinetic Energy: 32.70137569308281 kJ/mol
Temperature: 163.8779778226678 K
Total Energy: -2899501.3527241983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2002 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899538.183731287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.183731287 kJ/mol
Kinetic Energy: 36.540206253528595 kJ/mol
Temperature: 183.11569416078456 K
Total Energy: -2899501.6435250333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2004 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899536.182760685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.182760685 kJ/mol
Kinetic Energy: 34.6311674118042 kJ/mol
Temperature: 173.54883593735826 K
Total Energy: -2899501.5515932734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2006 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899531.367640762 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.367640762 kJ/mol
Kinetic Energy: 30.252171277999878 kJ/mol
Temperature: 151.60416186504 K
Total Energy: -2899501.115469484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2008 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899529.7770358627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7770358627 kJ/mol
Kinetic Energy: 28.188855677843094 kJ/mol
Temperature: 141.26416909723784 K
Total Energy: -2899501.588180185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2010 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899531.991181905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.991181905 kJ/mol
Kinetic Energy: 30.13598942756653 kJ/mol
Temperature: 151.02193416650496 K
Total Energy: -2899501.8551924773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2012 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899533.5926114707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5926114707 kJ/mol
Kinetic Energy: 31.66523066163063 kJ/mol
Temperature: 158.68549436022724 K
Total Energy: -2899501.927380809 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2014 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899531.533839874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.533839874 kJ/mol
Kinetic Energy: 29.46388378739357 kJ/mol
Temperature: 147.65377882562578 K
Total Energy: -2899502.0699560866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2016 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899527.1845155396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1845155396 kJ/mol
Kinetic Energy: 25.79708343744278 kJ/mol
Temperature: 129.27816576062273 K
Total Energy: -2899501.387432102 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2018 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899524.7979620723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7979620723 kJ/mol
Kinetic Energy: 22.785938948392868 kJ/mol
Temperature: 114.18827246595777 K
Total Energy: -2899502.012023124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2020 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899527.837740289 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.837740289 kJ/mol
Kinetic Energy: 25.687251269817352 kJ/mol
Temperature: 128.72775853313283 K
Total Energy: -2899502.150489019 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2022 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899533.030921483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.030921483 kJ/mol
Kinetic Energy: 31.14124572277069 kJ/mol
Temperature: 156.0596234184104 K
Total Energy: -2899501.88967576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2024 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899533.8493613466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8493613466 kJ/mol
Kinetic Energy: 31.90418754518032 kJ/mol
Temperature: 159.8829904909852 K
Total Energy: -2899501.9451738014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2026 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899529.880835003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.880835003 kJ/mol
Kinetic Energy: 27.758140981197357 kJ/mol
Temperature: 139.1057078090255 K
Total Energy: -2899502.122694022 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2028 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899527.6566189863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6566189863 kJ/mol
Kinetic Energy: 26.24453780055046 kJ/mol
Temperature: 131.52051534500205 K
Total Energy: -2899501.4120811857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2030 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899530.283838601 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.283838601 kJ/mol
Kinetic Energy: 29.28966674208641 kJ/mol
Temperature: 146.78071656197255 K
Total Energy: -2899500.9941718588 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2032 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899533.6533705597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6533705597 kJ/mol
Kinetic Energy: 33.06675037741661 kJ/mol
Temperature: 165.70899756257688 K
Total Energy: -2899500.5866201823 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2034 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899533.31535057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.31535057 kJ/mol
Kinetic Energy: 32.89620050787926 kJ/mol
Temperature: 164.85431279334827 K
Total Energy: -2899500.419150062 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2036 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899530.267108852 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.267108852 kJ/mol
Kinetic Energy: 30.353877395391464 kJ/mol
Temperature: 152.11384662591243 K
Total Energy: -2899499.9132314567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2038 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899528.446948127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.446948127 kJ/mol
Kinetic Energy: 28.952751249074936 kJ/mol
Temperature: 145.09231573718625 K
Total Energy: -2899499.494196878 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2040 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899530.362359984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.362359984 kJ/mol
Kinetic Energy: 31.108614921569824 kJ/mol
Temperature: 155.8960991139371 K
Total Energy: -2899499.2537450623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2042 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899533.8804597566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8804597566 kJ/mol
Kinetic Energy: 35.034116223454475 kJ/mol
Temperature: 175.5681527098102 K
Total Energy: -2899498.846343533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2044 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899534.5308816065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5308816065 kJ/mol
Kinetic Energy: 34.94958497583866 kJ/mol
Temperature: 175.1445372004163 K
Total Energy: -2899499.5812966307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2046 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899530.927050399 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.927050399 kJ/mol
Kinetic Energy: 31.29205261170864 kJ/mol
Temperature: 156.81536923879517 K
Total Energy: -2899499.6349977874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2048 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899526.982366144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.982366144 kJ/mol
Kinetic Energy: 27.34414771385491 kJ/mol
Temperature: 137.0310434242293 K
Total Energy: -2899499.6382184303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2050 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899526.724992289 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.724992289 kJ/mol
Kinetic Energy: 26.95160072296858 kJ/mol
Temperature: 135.06385379677786 K
Total Energy: -2899499.7733915662 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2052 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899528.3865290876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3865290876 kJ/mol
Kinetic Energy: 28.118547022342682 kJ/mol
Temperature: 140.9118279481994 K
Total Energy: -2899500.267982065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2054 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899528.2202075217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2202075217 kJ/mol
Kinetic Energy: 27.82394379004836 kJ/mol
Temperature: 139.43546859189786 K
Total Energy: -2899500.3962637316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2056 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899525.7538970434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7538970434 kJ/mol
Kinetic Energy: 24.931333798915148 kJ/mol
Temperature: 124.93959293132659 K
Total Energy: -2899500.8225632445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2058 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899523.7833072115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7833072115 kJ/mol
Kinetic Energy: 23.915763691067696 kJ/mol
Temperature: 119.85021757375124 K
Total Energy: -2899499.8675435204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2060 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899524.433124734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.433124734 kJ/mol
Kinetic Energy: 25.148007929325104 kJ/mol
Temperature: 126.02542242887826 K
Total Energy: -2899499.2851168048 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2062 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899527.1719148294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1719148294 kJ/mol
Kinetic Energy: 28.041162371635437 kJ/mol
Temperature: 140.5240265238361 K
Total Energy: -2899499.130752458 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2064 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899529.1062364373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1062364373 kJ/mol
Kinetic Energy: 29.924427777528763 kJ/mol
Temperature: 149.96172508788968 K
Total Energy: -2899499.18180866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2066 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899527.7818981605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7818981605 kJ/mol
Kinetic Energy: 29.33360130339861 kJ/mol
Temperature: 147.00088794350535 K
Total Energy: -2899498.448296857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2068 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899524.087162713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.087162713 kJ/mol
Kinetic Energy: 26.356898993253708 kJ/mol
Temperature: 132.08359639757825 K
Total Energy: -2899497.73026372 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2070 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899521.9786893795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9786893795 kJ/mol
Kinetic Energy: 24.145907536149025 kJ/mol
Temperature: 121.00354850068956 K
Total Energy: -2899497.8327818434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2072 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899522.678467694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.678467694 kJ/mol
Kinetic Energy: 24.19369788467884 kJ/mol
Temperature: 121.24304257427264 K
Total Energy: -2899498.4847698095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2074 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899524.0302797384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0302797384 kJ/mol
Kinetic Energy: 25.52759137749672 kJ/mol
Temperature: 127.92764723082988 K
Total Energy: -2899498.502688361 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2076 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899523.9631542 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9631542 kJ/mol
Kinetic Energy: 24.744648337364197 kJ/mol
Temperature: 124.00404709328612 K
Total Energy: -2899499.2185058626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2078 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899523.548503326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.548503326 kJ/mol
Kinetic Energy: 24.368597224354744 kJ/mol
Temperature: 122.11952405253257 K
Total Energy: -2899499.1799061014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2080 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899524.8086033682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8086033682 kJ/mol
Kinetic Energy: 26.18313431739807 kJ/mol
Temperature: 131.21280111472853 K
Total Energy: -2899498.625469051 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2082 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899527.880920827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.880920827 kJ/mol
Kinetic Energy: 30.01895385980606 kJ/mol
Temperature: 150.4354281932419 K
Total Energy: -2899497.861966967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2084 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899531.435859897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.435859897 kJ/mol
Kinetic Energy: 34.45585836097598 kJ/mol
Temperature: 172.67030125388263 K
Total Energy: -2899496.980001536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2086 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899533.178703036 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.178703036 kJ/mol
Kinetic Energy: 36.07804225385189 kJ/mol
Temperature: 180.79962946673942 K
Total Energy: -2899497.1006607823 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2088 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899532.1968642385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1968642385 kJ/mol
Kinetic Energy: 34.62145146727562 kJ/mol
Temperature: 173.50014595694506 K
Total Energy: -2899497.575412771 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2090 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899530.630087938 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.630087938 kJ/mol
Kinetic Energy: 33.36375147104263 kJ/mol
Temperature: 167.19737343677136 K
Total Energy: -2899497.266336467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2092 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899530.53670842 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.53670842 kJ/mol
Kinetic Energy: 33.77791249752045 kJ/mol
Temperature: 169.27287852099633 K
Total Energy: -2899496.7587959226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2094 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899530.7976722443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7976722443 kJ/mol
Kinetic Energy: 33.74518573284149 kJ/mol
Temperature: 169.10887331012688 K
Total Energy: -2899497.0524865114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2096 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899529.614316407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.614316407 kJ/mol
Kinetic Energy: 33.028309881687164 kJ/mol
Temperature: 165.51635885631063 K
Total Energy: -2899496.5860065254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2098 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899527.3983732197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3983732197 kJ/mol
Kinetic Energy: 31.913125306367874 kJ/mol
Temperature: 159.92778072377007 K
Total Energy: -2899495.4852479133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2100 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899526.180025011 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.180025011 kJ/mol
Kinetic Energy: 29.901176787912846 kJ/mol
Temperature: 149.84520628463216 K
Total Energy: -2899496.278848223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2102 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899526.455407633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.455407633 kJ/mol
Kinetic Energy: 29.977132484316826 kJ/mol
Temperature: 150.22584672152453 K
Total Energy: -2899496.4782751487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2104 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899527.4251835765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4251835765 kJ/mol
Kinetic Energy: 31.05275759100914 kJ/mol
Temperature: 155.6161785850649 K
Total Energy: -2899496.3724259855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2106 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899527.7031883234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7031883234 kJ/mol
Kinetic Energy: 31.253779396414757 kJ/mol
Temperature: 156.6235688330263 K
Total Energy: -2899496.449408927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2108 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899526.0105409953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0105409953 kJ/mol
Kinetic Energy: 29.913261204957962 kJ/mol
Temperature: 149.90576550535445 K
Total Energy: -2899496.0972797903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2110 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899523.595837161 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.595837161 kJ/mol
Kinetic Energy: 27.24185122549534 kJ/mol
Temperature: 136.51840010891235 K
Total Energy: -2899496.3539859354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2112 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899522.9442810626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9442810626 kJ/mol
Kinetic Energy: 26.25752317905426 kJ/mol
Temperature: 131.5855895972426 K
Total Energy: -2899496.6867578835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2114 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899524.5738847936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5738847936 kJ/mol
Kinetic Energy: 28.491179794073105 kJ/mol
Temperature: 142.7792204907876 K
Total Energy: -2899496.0827049995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2116 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899526.234976241 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.234976241 kJ/mol
Kinetic Energy: 29.779215276241302 kJ/mol
Temperature: 149.2340146915777 K
Total Energy: -2899496.4557609647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2118 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899526.9109091116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9109091116 kJ/mol
Kinetic Energy: 30.929803416132927 kJ/mol
Temperature: 155.00001241111914 K
Total Energy: -2899495.9811056955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2120 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899527.905126399 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.905126399 kJ/mol
Kinetic Energy: 32.15063863992691 kJ/mol
Temperature: 161.11804272298647 K
Total Energy: -2899495.754487759 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2122 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899530.371721132 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.371721132 kJ/mol
Kinetic Energy: 34.37243218719959 kJ/mol
Temperature: 172.2522236542039 K
Total Energy: -2899495.999288945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2124 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899534.0244235834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0244235834 kJ/mol
Kinetic Energy: 37.59453298151493 kJ/mol
Temperature: 188.3992924340932 K
Total Energy: -2899496.429890602 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2126 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899537.4967860826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4967860826 kJ/mol
Kinetic Energy: 40.88555354624987 kJ/mol
Temperature: 204.89174217637293 K
Total Energy: -2899496.6112325364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2128 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899538.4916412323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4916412323 kJ/mol
Kinetic Energy: 41.46228365600109 kJ/mol
Temperature: 207.7819375315325 K
Total Energy: -2899497.0293575763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2130 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899536.49782195 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.49782195 kJ/mol
Kinetic Energy: 39.832680225372314 kJ/mol
Temperature: 199.6154274320563 K
Total Energy: -2899496.6651417245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2132 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899533.614357786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.614357786 kJ/mol
Kinetic Energy: 37.54563590884209 kJ/mol
Temperature: 188.15425218054912 K
Total Energy: -2899496.068721877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2134 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899531.6830492863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6830492863 kJ/mol
Kinetic Energy: 35.49537679553032 kJ/mol
Temperature: 177.87969001364007 K
Total Energy: -2899496.1876724907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2136 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899529.8853319655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8853319655 kJ/mol
Kinetic Energy: 34.182639330625534 kJ/mol
Temperature: 171.3011055779352 K
Total Energy: -2899495.702692635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2138 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899527.055594035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.055594035 kJ/mol
Kinetic Energy: 31.202133268117905 kJ/mol
Temperature: 156.36475210473043 K
Total Energy: -2899495.853460767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2140 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899523.6338625997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6338625997 kJ/mol
Kinetic Energy: 28.30040694773197 kJ/mol
Temperature: 141.82319134463543 K
Total Energy: -2899495.333455652 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2142 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899520.75659171 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.75659171 kJ/mol
Kinetic Energy: 25.500401943922043 kJ/mol
Temperature: 127.7913915138172 K
Total Energy: -2899495.256189766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2144 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899519.366404689 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.366404689 kJ/mol
Kinetic Energy: 24.505710499361157 kJ/mol
Temperature: 122.80664640639267 K
Total Energy: -2899494.8606941896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2146 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899519.677556413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.677556413 kJ/mol
Kinetic Energy: 24.56615093536675 kJ/mol
Temperature: 123.10953447215108 K
Total Energy: -2899495.111405478 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2148 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899520.533971561 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.533971561 kJ/mol
Kinetic Energy: 25.457492619752884 kJ/mol
Temperature: 127.57635795252068 K
Total Energy: -2899495.0764789414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2150 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899520.3558294936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3558294936 kJ/mol
Kinetic Energy: 25.183493345975876 kJ/mol
Temperature: 126.20325220513912 K
Total Energy: -2899495.1723361476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2152 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899519.6072704024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.6072704024 kJ/mol
Kinetic Energy: 24.93375325202942 kJ/mol
Temperature: 124.95171765315862 K
Total Energy: -2899494.6735171503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2154 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899520.6265775277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6265775277 kJ/mol
Kinetic Energy: 27.02563813328743 kJ/mol
Temperature: 135.4348810342909 K
Total Energy: -2899493.6009393944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2156 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899523.7083004834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7083004834 kJ/mol
Kinetic Energy: 30.707737028598785 kJ/mol
Temperature: 153.88716043592908 K
Total Energy: -2899493.000563455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2158 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899527.2847478185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2847478185 kJ/mol
Kinetic Energy: 34.972265779972076 kJ/mol
Temperature: 175.25819860572415 K
Total Energy: -2899492.3124820385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2160 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899529.553270482 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.553270482 kJ/mol
Kinetic Energy: 37.989576518535614 kJ/mol
Temperature: 190.37899312333846 K
Total Energy: -2899491.5636939635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2162 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899529.965696048 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.965696048 kJ/mol
Kinetic Energy: 38.41771252825856 kJ/mol
Temperature: 192.52453171367074 K
Total Energy: -2899491.5479835197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2164 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899529.5753409113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5753409113 kJ/mol
Kinetic Energy: 37.80009775608778 kJ/mol
Temperature: 189.42944908208088 K
Total Energy: -2899491.775243155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2166 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899529.5565990815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5565990815 kJ/mol
Kinetic Energy: 38.516123935580254 kJ/mol
Temperature: 193.0177055354061 K
Total Energy: -2899491.040475146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2168 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899529.2636186187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2636186187 kJ/mol
Kinetic Energy: 37.28642651438713 kJ/mol
Temperature: 186.85526366720345 K
Total Energy: -2899491.9771921043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2170 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899527.154061016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.154061016 kJ/mol
Kinetic Energy: 34.710894882678986 kJ/mol
Temperature: 173.94837804917955 K
Total Energy: -2899492.4431661335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2172 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899523.198840221 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.198840221 kJ/mol
Kinetic Energy: 30.601420998573303 kJ/mol
Temperature: 153.35437379801417 K
Total Energy: -2899492.5974192224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2174 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899519.813143581 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.813143581 kJ/mol
Kinetic Energy: 26.97263775765896 kJ/mol
Temperature: 135.1692777011665 K
Total Energy: -2899492.8405058235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2176 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899518.317082766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.317082766 kJ/mol
Kinetic Energy: 25.619687866419554 kJ/mol
Temperature: 128.38917479807637 K
Total Energy: -2899492.6973948996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2178 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899518.0992543986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.0992543986 kJ/mol
Kinetic Energy: 25.02131398022175 kJ/mol
Temperature: 125.39051494436477 K
Total Energy: -2899493.0779404184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2180 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899518.267415229 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.267415229 kJ/mol
Kinetic Energy: 24.730162501335144 kJ/mol
Temperature: 123.93145352603709 K
Total Energy: -2899493.537252728 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2182 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899518.711848679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.711848679 kJ/mol
Kinetic Energy: 25.522404931485653 kJ/mol
Temperature: 127.90165614432767 K
Total Energy: -2899493.1894437475 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2184 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899519.8884855034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8884855034 kJ/mol
Kinetic Energy: 26.790285512804985 kJ/mol
Temperature: 134.25544712050336 K
Total Energy: -2899493.0981999906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2186 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899522.6227386743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6227386743 kJ/mol
Kinetic Energy: 29.28811826556921 kJ/mol
Temperature: 146.77295660707873 K
Total Energy: -2899493.3346204087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2188 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899527.1500628297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1500628297 kJ/mol
Kinetic Energy: 33.54133997857571 kJ/mol
Temperature: 168.0873312713349 K
Total Energy: -2899493.608722851 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2190 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899531.47391384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.47391384 kJ/mol
Kinetic Energy: 38.400632828474045 kJ/mol
Temperature: 192.43893939214962 K
Total Energy: -2899493.0732810115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2192 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899533.685752589 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.685752589 kJ/mol
Kinetic Energy: 40.94664663076401 kJ/mol
Temperature: 205.1979008910121 K
Total Energy: -2899492.739105958 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2194 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899534.163934539 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.163934539 kJ/mol
Kinetic Energy: 41.09590691328049 kJ/mol
Temperature: 205.94589612820374 K
Total Energy: -2899493.068027626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2196 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899534.8316759057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8316759057 kJ/mol
Kinetic Energy: 40.144752621650696 kJ/mol
Temperature: 201.1793308505658 K
Total Energy: -2899494.686923284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2198 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899535.582016829 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.582016829 kJ/mol
Kinetic Energy: 41.44620132446289 kJ/mol
Temperature: 207.7013433695043 K
Total Energy: -2899494.1358155045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2200 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899535.5697032535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5697032535 kJ/mol
Kinetic Energy: 41.13932675123215 kJ/mol
Temperature: 206.1634880517879 K
Total Energy: -2899494.430376502 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2202 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899534.1034192024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1034192024 kJ/mol
Kinetic Energy: 40.05780690908432 kJ/mol
Temperature: 200.7436156167647 K
Total Energy: -2899494.0456122933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2204 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899531.5035337857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5035337857 kJ/mol
Kinetic Energy: 36.94444352388382 kJ/mol
Temperature: 185.14146784835395 K
Total Energy: -2899494.559090262 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2206 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899528.3759749043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3759749043 kJ/mol
Kinetic Energy: 34.11539665609598 kJ/mol
Temperature: 170.96412912689183 K
Total Energy: -2899494.260578248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2208 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899526.2598999175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2598999175 kJ/mol
Kinetic Energy: 32.28002070635557 kJ/mol
Temperature: 161.7664212992227 K
Total Energy: -2899493.979879211 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2210 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899524.7503938586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7503938586 kJ/mol
Kinetic Energy: 30.05588999390602 kJ/mol
Temperature: 150.62052801967423 K
Total Energy: -2899494.6945038647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2212 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899522.315996182 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.315996182 kJ/mol
Kinetic Energy: 27.572909772396088 kJ/mol
Temperature: 138.177449737778 K
Total Energy: -2899494.7430864098 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2214 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899518.769856384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.769856384 kJ/mol
Kinetic Energy: 24.01908189058304 kJ/mol
Temperature: 120.36798103935476 K
Total Energy: -2899494.7507744934 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2216 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899516.4184288806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.4184288806 kJ/mol
Kinetic Energy: 21.687210083007812 kJ/mol
Temperature: 108.68215962457097 K
Total Energy: -2899494.7312187976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2218 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899516.519309845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.519309845 kJ/mol
Kinetic Energy: 21.245499819517136 kJ/mol
Temperature: 106.46859572304736 K
Total Energy: -2899495.2738100253 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2220 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899518.457683462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.457683462 kJ/mol
Kinetic Energy: 23.145103856921196 kJ/mol
Temperature: 115.9881728575164 K
Total Energy: -2899495.3125796053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2222 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899520.8402913758 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8402913758 kJ/mol
Kinetic Energy: 25.91921392083168 kJ/mol
Temperature: 129.89020412977646 K
Total Energy: -2899494.921077455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2224 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899523.0808025077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0808025077 kJ/mol
Kinetic Energy: 27.611747682094574 kJ/mol
Temperature: 138.3720800237936 K
Total Energy: -2899495.4690548256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2226 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899525.4558087206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4558087206 kJ/mol
Kinetic Energy: 29.262437522411346 kJ/mol
Temperature: 146.64426146296023 K
Total Energy: -2899496.193371198 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2228 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899529.2041445244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2041445244 kJ/mol
Kinetic Energy: 33.27635699510574 kJ/mol
Temperature: 166.7594092934941 K
Total Energy: -2899495.9277875293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2230 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899533.5233626203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5233626203 kJ/mol
Kinetic Energy: 36.44097751379013 kJ/mol
Temperature: 182.61842440177344 K
Total Energy: -2899497.0823851065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2232 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899536.0858076476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0858076476 kJ/mol
Kinetic Energy: 39.49191075563431 kJ/mol
Temperature: 197.90771298822085 K
Total Energy: -2899496.593896892 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2234 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899535.5824189982 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5824189982 kJ/mol
Kinetic Energy: 39.23532259464264 kJ/mol
Temperature: 196.62186038828125 K
Total Energy: -2899496.3470964036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2236 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899533.8728911844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8728911844 kJ/mol
Kinetic Energy: 37.54595226049423 kJ/mol
Temperature: 188.15583752880852 K
Total Energy: -2899496.326938924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2238 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899532.818235903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.818235903 kJ/mol
Kinetic Energy: 36.62229600548744 kJ/mol
Temperature: 183.52707448549137 K
Total Energy: -2899496.1959398976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2240 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899532.361638512 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.361638512 kJ/mol
Kinetic Energy: 36.56224622577429 kJ/mol
Temperature: 183.2261441344123 K
Total Energy: -2899495.799392286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2242 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899531.950182995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.950182995 kJ/mol
Kinetic Energy: 36.5297027528286 kJ/mol
Temperature: 183.063057462227 K
Total Energy: -2899495.420480242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2244 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899530.650667456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.650667456 kJ/mol
Kinetic Energy: 35.306925654411316 kJ/mol
Temperature: 176.93529574060375 K
Total Energy: -2899495.3437418016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2246 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899528.8418318923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8418318923 kJ/mol
Kinetic Energy: 33.59601575136185 kJ/mol
Temperature: 168.361330602867 K
Total Energy: -2899495.245816141 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2248 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899527.75454014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.75454014 kJ/mol
Kinetic Energy: 32.426781982183456 kJ/mol
Temperature: 162.50189314392668 K
Total Energy: -2899495.3277581576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2250 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899528.086182036 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.086182036 kJ/mol
Kinetic Energy: 33.84785817563534 kJ/mol
Temperature: 169.62340066399375 K
Total Energy: -2899494.2383238603 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2252 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899528.7594133536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7594133536 kJ/mol
Kinetic Energy: 34.36102730035782 kJ/mol
Temperature: 172.19506979589323 K
Total Energy: -2899494.3983860533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2254 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899527.530374609 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.530374609 kJ/mol
Kinetic Energy: 32.389720506966114 kJ/mol
Temperature: 162.31616518952052 K
Total Energy: -2899495.140654102 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2256 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899524.8313467056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8313467056 kJ/mol
Kinetic Energy: 29.82928005605936 kJ/mol
Temperature: 149.48490673213658 K
Total Energy: -2899495.0020666495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2258 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899522.711423762 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.711423762 kJ/mol
Kinetic Energy: 27.037719190120697 kJ/mol
Temperature: 135.49542341582182 K
Total Energy: -2899495.673704572 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2260 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899522.2921643956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2921643956 kJ/mol
Kinetic Energy: 26.225172877311707 kJ/mol
Temperature: 131.42347097320427 K
Total Energy: -2899496.0669915183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2262 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899522.9386138814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9386138814 kJ/mol
Kinetic Energy: 27.182170748710632 kJ/mol
Temperature: 136.21932046337196 K
Total Energy: -2899495.7564431326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2264 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899523.782917079 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.782917079 kJ/mol
Kinetic Energy: 27.79486972093582 kJ/mol
Temperature: 139.28976831011286 K
Total Energy: -2899495.988047358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2266 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899524.287223161 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.287223161 kJ/mol
Kinetic Energy: 28.597205072641373 kJ/mol
Temperature: 143.31055007193203 K
Total Energy: -2899495.6900180886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2268 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899525.26621059 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.26621059 kJ/mol
Kinetic Energy: 29.977819561958313 kJ/mol
Temperature: 150.22928990677616 K
Total Energy: -2899495.288391028 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2270 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899527.8009796687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8009796687 kJ/mol
Kinetic Energy: 33.13220202922821 kJ/mol
Temperature: 166.03699857527764 K
Total Energy: -2899494.6687776395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2272 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899531.1303654453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1303654453 kJ/mol
Kinetic Energy: 35.61279720067978 kJ/mol
Temperature: 178.46812454103159 K
Total Energy: -2899495.5175682446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2274 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899532.998286102 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.998286102 kJ/mol
Kinetic Energy: 38.07823318243027 kJ/mol
Temperature: 190.82328252987352 K
Total Energy: -2899494.9200529195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2276 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899532.198890318 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.198890318 kJ/mol
Kinetic Energy: 37.68348714709282 kJ/mol
Temperature: 188.84507272513127 K
Total Energy: -2899494.515403171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2278 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899530.339001873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.339001873 kJ/mol
Kinetic Energy: 36.33107936382294 kJ/mol
Temperature: 182.06768651379872 K
Total Energy: -2899494.007922509 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2280 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899529.1720266794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1720266794 kJ/mol
Kinetic Energy: 35.620280385017395 kJ/mol
Temperature: 178.50562538284424 K
Total Energy: -2899493.5517462944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2282 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899528.654162751 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.654162751 kJ/mol
Kinetic Energy: 35.94857695698738 kJ/mol
Temperature: 180.15083379381443 K
Total Energy: -2899492.705585794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2284 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899527.8127254085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8127254085 kJ/mol
Kinetic Energy: 35.02809673547745 kJ/mol
Temperature: 175.53798696001235 K
Total Energy: -2899492.784628673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2286 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899526.2348270384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2348270384 kJ/mol
Kinetic Energy: 34.32736198604107 kJ/mol
Temperature: 172.02636118605452 K
Total Energy: -2899491.9074650523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2288 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899524.3301971974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3301971974 kJ/mol
Kinetic Energy: 32.82862922921777 kJ/mol
Temperature: 164.51568959260385 K
Total Energy: -2899491.501567968 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2290 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899524.1861995175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1861995175 kJ/mol
Kinetic Energy: 32.87089292705059 kJ/mol
Temperature: 164.72748769556918 K
Total Energy: -2899491.3153065904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2292 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899526.26770885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.26770885 kJ/mol
Kinetic Energy: 35.396172285079956 kJ/mol
Temperature: 177.38254167602648 K
Total Energy: -2899490.871536565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2294 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899528.1083782203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1083782203 kJ/mol
Kinetic Energy: 37.94356065988541 kJ/mol
Temperature: 190.14839163628957 K
Total Energy: -2899490.1648175605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2296 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899527.39995179 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.39995179 kJ/mol
Kinetic Energy: 37.57274705171585 kJ/mol
Temperature: 188.29011555560444 K
Total Energy: -2899489.8272047383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2298 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899525.049042205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.049042205 kJ/mol
Kinetic Energy: 35.56058557331562 kJ/mol
Temperature: 178.20647390004405 K
Total Energy: -2899489.4884566315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2300 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899523.623677703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.623677703 kJ/mol
Kinetic Energy: 33.87878692895174 kJ/mol
Temperature: 169.77839541398956 K
Total Energy: -2899489.744890774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2302 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899524.2080534776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2080534776 kJ/mol
Kinetic Energy: 33.825495541095734 kJ/mol
Temperature: 169.51133371728383 K
Total Energy: -2899490.3825579365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2304 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899525.4392986293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4392986293 kJ/mol
Kinetic Energy: 36.01827758550644 kJ/mol
Temperature: 180.5001279079788 K
Total Energy: -2899489.421021044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2306 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899525.629311609 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.629311609 kJ/mol
Kinetic Energy: 36.145846486091614 kJ/mol
Temperature: 181.13942007896173 K
Total Energy: -2899489.483465123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2308 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899524.95911608 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.95911608 kJ/mol
Kinetic Energy: 35.72559568285942 kJ/mol
Temperature: 179.03339700340618 K
Total Energy: -2899489.233520397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2310 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899525.697558695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.697558695 kJ/mol
Kinetic Energy: 36.7487353682518 kJ/mol
Temperature: 184.16070614923183 K
Total Energy: -2899488.9488233267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2312 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899528.8037952306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8037952306 kJ/mol
Kinetic Energy: 40.36916056275368 kJ/mol
Temperature: 202.30391716584683 K
Total Energy: -2899488.434634668 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2314 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899531.627055118 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.627055118 kJ/mol
Kinetic Energy: 43.57960790395737 kJ/mol
Temperature: 218.39258643531457 K
Total Energy: -2899488.047447214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2316 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899530.6638848814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6638848814 kJ/mol
Kinetic Energy: 42.67334449291229 kJ/mol
Temperature: 213.85098498800437 K
Total Energy: -2899487.9905403885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2318 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899526.2870581043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2870581043 kJ/mol
Kinetic Energy: 38.13251876831055 kJ/mol
Temperature: 191.09532649898583 K
Total Energy: -2899488.154539336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2320 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899522.039163857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.039163857 kJ/mol
Kinetic Energy: 34.865672051906586 kJ/mol
Temperature: 174.72402032625664 K
Total Energy: -2899487.1734918053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2322 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899520.6032726453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6032726453 kJ/mol
Kinetic Energy: 33.861657083034515 kJ/mol
Temperature: 169.69255179274023 K
Total Energy: -2899486.7416155622 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2324 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899520.92586235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.92586235 kJ/mol
Kinetic Energy: 32.87148115038872 kJ/mol
Temperature: 164.73043548749283 K
Total Energy: -2899488.0543811996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2326 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899520.9113048012 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9113048012 kJ/mol
Kinetic Energy: 33.104516580700874 kJ/mol
Temperature: 165.89825715466108 K
Total Energy: -2899487.8067882205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2328 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899519.651654557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.651654557 kJ/mol
Kinetic Energy: 31.312075406312943 kJ/mol
Temperature: 156.91571043302832 K
Total Energy: -2899488.3395791505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2330 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899519.050185802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.050185802 kJ/mol
Kinetic Energy: 30.140257142484188 kJ/mol
Temperature: 151.04332117166322 K
Total Energy: -2899488.9099286594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2332 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899521.8678300264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8678300264 kJ/mol
Kinetic Energy: 31.953501224517822 kJ/mol
Temperature: 160.13011850555785 K
Total Energy: -2899489.914328802 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.0032771840770580538 kJ/mol
Step: 2334 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899526.614277374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.614277374 kJ/mol
Kinetic Energy: 36.745904356241226 kJ/mol
Temperature: 184.14651896249575 K
Total Energy: -2899489.8683730178 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2336 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899528.7908694274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7908694274 kJ/mol
Kinetic Energy: 39.65922498703003 kJ/mol
Temperature: 198.74618284830947 K
Total Energy: -2899489.1316444403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2338 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899527.071470524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.071470524 kJ/mol
Kinetic Energy: 37.812089055776596 kJ/mol
Temperature: 189.48954165931409 K
Total Energy: -2899489.2593814684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2340 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899524.8131674975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8131674975 kJ/mol
Kinetic Energy: 35.753786370158195 kJ/mol
Temperature: 179.17467035139356 K
Total Energy: -2899489.0593811274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2342 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899525.1650539 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1650539 kJ/mol
Kinetic Energy: 36.838608503341675 kJ/mol
Temperature: 184.61109171641235 K
Total Energy: -2899488.3264453965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2344 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899527.9918397428 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9918397428 kJ/mol
Kinetic Energy: 40.67705342173576 kJ/mol
Temperature: 203.84687546795573 K
Total Energy: -2899487.314786321 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2346 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899529.9453918757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9453918757 kJ/mol
Kinetic Energy: 42.94671681523323 kJ/mol
Temperature: 215.22094886338095 K
Total Energy: -2899486.9986750605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2348 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899528.9643225363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9643225363 kJ/mol
Kinetic Energy: 41.837681353092194 kJ/mol
Temperature: 209.66318607764762 K
Total Energy: -2899487.126641183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2350 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899526.9158931705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9158931705 kJ/mol
Kinetic Energy: 39.9401718378067 kJ/mol
Temperature: 200.15410532267396 K
Total Energy: -2899486.9757213327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2352 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899527.3516471777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3516471777 kJ/mol
Kinetic Energy: 40.226724088191986 kJ/mol
Temperature: 201.59011840586692 K
Total Energy: -2899487.1249230895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2354 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899529.805874194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.805874194 kJ/mol
Kinetic Energy: 42.22218272089958 kJ/mol
Temperature: 211.5900562869536 K
Total Energy: -2899487.583691473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2356 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899530.299452705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.299452705 kJ/mol
Kinetic Energy: 42.849095195531845 kJ/mol
Temperature: 214.73173294235718 K
Total Energy: -2899487.4503575093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2358 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899526.41280402 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.41280402 kJ/mol
Kinetic Energy: 40.27814568579197 kJ/mol
Temperature: 201.84780993267563 K
Total Energy: -2899486.1346583343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2360 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899520.496686121 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.496686121 kJ/mol
Kinetic Energy: 33.811667174100876 kJ/mol
Temperature: 169.44203495624774 K
Total Energy: -2899486.685018947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2362 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899516.5463803383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.5463803383 kJ/mol
Kinetic Energy: 30.182108029723167 kJ/mol
Temperature: 151.25305053703238 K
Total Energy: -2899486.3642723085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2364 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899515.2892161515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.2892161515 kJ/mol
Kinetic Energy: 28.818060904741287 kJ/mol
Temperature: 144.41733553241443 K
Total Energy: -2899486.4711552467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2366 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899515.0944996267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.0944996267 kJ/mol
Kinetic Energy: 28.99523539841175 kJ/mol
Temperature: 145.30521859938315 K
Total Energy: -2899486.0992642283 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2368 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899513.794046997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.794046997 kJ/mol
Kinetic Energy: 26.77849593758583 kJ/mol
Temperature: 134.19636545481333 K
Total Energy: -2899487.0155510595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2370 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899511.533108058 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.533108058 kJ/mol
Kinetic Energy: 24.799304708838463 kJ/mol
Temperature: 124.2779491980903 K
Total Energy: -2899486.733803349 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2372 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899512.181436087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.181436087 kJ/mol
Kinetic Energy: 25.063440792262554 kJ/mol
Temperature: 125.60162706497269 K
Total Energy: -2899487.1179952947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2374 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899518.0142735066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.0142735066 kJ/mol
Kinetic Energy: 31.00555492937565 kJ/mol
Temperature: 155.37962961510885 K
Total Energy: -2899487.008718577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2376 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899525.273535105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.273535105 kJ/mol
Kinetic Energy: 39.163983792066574 kJ/mol
Temperature: 196.26435681362494 K
Total Energy: -2899486.109551313 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2378 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899529.0038950685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0038950685 kJ/mol
Kinetic Energy: 43.73786337673664 kJ/mol
Temperature: 219.18565970237972 K
Total Energy: -2899485.266031692 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2380 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899529.3732750504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3732750504 kJ/mol
Kinetic Energy: 43.8943347632885 kJ/mol
Temperature: 219.96979229227108 K
Total Energy: -2899485.478940287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2382 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899530.4374173465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4374173465 kJ/mol
Kinetic Energy: 44.452457904815674 kJ/mol
Temperature: 222.766741652076 K
Total Energy: -2899485.9849594417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2384 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899533.820109727 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.820109727 kJ/mol
Kinetic Energy: 47.97387170791626 kJ/mol
Temperature: 240.41377211786224 K
Total Energy: -2899485.846238019 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2386 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899537.637488921 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.637488921 kJ/mol
Kinetic Energy: 52.51162239909172 kJ/mol
Temperature: 263.15402054388016 K
Total Energy: -2899485.125866522 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2388 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899537.8608666626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8608666626 kJ/mol
Kinetic Energy: 53.666875809431076 kJ/mol
Temperature: 268.9433975577408 K
Total Energy: -2899484.193990853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2390 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899533.5760974553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5760974553 kJ/mol
Kinetic Energy: 50.185171365737915 kJ/mol
Temperature: 251.4953645158366 K
Total Energy: -2899483.3909260896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2392 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899551.4898451855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899551.4898451855 kJ/mol
Kinetic Energy: 32.904446214437485 kJ/mol
Temperature: 164.8956348994628 K
Total Energy: -2899518.585398971 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2394 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899548.209934001 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899548.209934001 kJ/mol
Kinetic Energy: 29.515757381916046 kJ/mol
Temperature: 147.91373546636535 K
Total Energy: -2899518.694176619 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2396 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899544.79024433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.79024433 kJ/mol
Kinetic Energy: 26.205500960350037 kJ/mol
Temperature: 131.32488814898824 K
Total Energy: -2899518.58474337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2398 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899543.2980565126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.2980565126 kJ/mol
Kinetic Energy: 24.01414442062378 kJ/mol
Temperature: 120.34323765852339 K
Total Energy: -2899519.283912092 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2400 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899542.6288325163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.6288325163 kJ/mol
Kinetic Energy: 23.05032806098461 kJ/mol
Temperature: 115.5132183500855 K
Total Energy: -2899519.5785044553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2402 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899540.9649877567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.9649877567 kJ/mol
Kinetic Energy: 22.084264799952507 kJ/mol
Temperature: 110.67193903656103 K
Total Energy: -2899518.8807229567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2404 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899537.7984933024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.7984933024 kJ/mol
Kinetic Energy: 19.159756131470203 kJ/mol
Temperature: 96.01620799900964 K
Total Energy: -2899518.638737171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2406 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899534.9420026653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9420026653 kJ/mol
Kinetic Energy: 16.568799945991486 kJ/mol
Temperature: 83.03202457234116 K
Total Energy: -2899518.3732027193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2408 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899534.841746808 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.841746808 kJ/mol
Kinetic Energy: 16.570824190974236 kJ/mol
Temperature: 83.0421687686436 K
Total Energy: -2899518.270922617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2410 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899537.1868891213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1868891213 kJ/mol
Kinetic Energy: 18.441485539078712 kJ/mol
Temperature: 92.4167040113072 K
Total Energy: -2899518.745403582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2412 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899538.786806315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.786806315 kJ/mol
Kinetic Energy: 20.387257881462574 kJ/mol
Temperature: 102.16764659445339 K
Total Energy: -2899518.3995484337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2414 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899537.817160622 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.817160622 kJ/mol
Kinetic Energy: 19.65035066753626 kJ/mol
Temperature: 98.4747480083329 K
Total Energy: -2899518.1668099547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2416 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899535.9176252806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9176252806 kJ/mol
Kinetic Energy: 17.656433016061783 kJ/mol
Temperature: 88.48253252066219 K
Total Energy: -2899518.2611922645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2418 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899535.9403222445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9403222445 kJ/mol
Kinetic Energy: 17.46110461652279 kJ/mol
Temperature: 87.50367391152548 K
Total Energy: -2899518.479217628 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2420 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899537.8821485112 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8821485112 kJ/mol
Kinetic Energy: 18.860297493636608 kJ/mol
Temperature: 94.51551651525408 K
Total Energy: -2899519.0218510176 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2422 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899539.300035004 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.300035004 kJ/mol
Kinetic Energy: 19.970134496688843 kJ/mol
Temperature: 100.0772961015313 K
Total Energy: -2899519.3299005073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2424 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899538.687695761 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.687695761 kJ/mol
Kinetic Energy: 19.50112222880125 kJ/mol
Temperature: 97.72691235141586 K
Total Energy: -2899519.1865735324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2426 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899536.575333997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.575333997 kJ/mol
Kinetic Energy: 17.76040294766426 kJ/mol
Temperature: 89.00356204263974 K
Total Energy: -2899518.8149310495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2428 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899535.5632952047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5632952047 kJ/mol
Kinetic Energy: 16.417900010943413 kJ/mol
Temperature: 82.27581246550673 K
Total Energy: -2899519.1453951937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2430 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899537.146507149 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.146507149 kJ/mol
Kinetic Energy: 17.452074706554413 kJ/mol
Temperature: 87.45842188912046 K
Total Energy: -2899519.6944324425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2432 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899539.3464182904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.3464182904 kJ/mol
Kinetic Energy: 19.92808897793293 kJ/mol
Temperature: 99.86659136987436 K
Total Energy: -2899519.4183293125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2434 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899539.184042521 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.184042521 kJ/mol
Kinetic Energy: 19.499626964330673 kJ/mol
Temperature: 97.7194190606122 K
Total Energy: -2899519.6844155565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2436 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899536.9733096254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9733096254 kJ/mol
Kinetic Energy: 17.59253598935902 kJ/mol
Temperature: 88.16232227558848 K
Total Energy: -2899519.380773636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2438 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899535.603593545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.603593545 kJ/mol
Kinetic Energy: 16.276362016797066 kJ/mol
Temperature: 81.56651630367321 K
Total Energy: -2899519.3272315282 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2440 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899536.313423765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.313423765 kJ/mol
Kinetic Energy: 16.62796574831009 kJ/mol
Temperature: 83.32852500495994 K
Total Energy: -2899519.6854580166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2442 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899537.9603052456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.9603052456 kJ/mol
Kinetic Energy: 18.733461871743202 kJ/mol
Temperature: 93.87989905906956 K
Total Energy: -2899519.226843374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2444 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899538.373944947 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.373944947 kJ/mol
Kinetic Energy: 19.99464400112629 kJ/mol
Temperature: 100.20012176068222 K
Total Energy: -2899518.379300946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2446 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899536.79222157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.79222157 kJ/mol
Kinetic Energy: 18.809727784246206 kJ/mol
Temperature: 94.26209409682868 K
Total Energy: -2899517.9824937857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2448 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899535.0517984326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0517984326 kJ/mol
Kinetic Energy: 16.89745894819498 kJ/mol
Temperature: 84.6790492473831 K
Total Energy: -2899518.1543394844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2450 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899535.952294284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.952294284 kJ/mol
Kinetic Energy: 17.355187349021435 kJ/mol
Temperature: 86.97288561143888 K
Total Energy: -2899518.597106935 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2452 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899538.857236013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.857236013 kJ/mol
Kinetic Energy: 19.774062036536634 kJ/mol
Temperature: 99.09470874563434 K
Total Energy: -2899519.0831739763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2454 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899540.4292088063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4292088063 kJ/mol
Kinetic Energy: 21.22400199994445 kJ/mol
Temperature: 106.36086266520192 K
Total Energy: -2899519.2052068063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2456 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899539.4504419593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4504419593 kJ/mol
Kinetic Energy: 20.71133614331484 kJ/mol
Temperature: 103.79171558491693 K
Total Energy: -2899518.739105816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2458 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899538.2615431477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2615431477 kJ/mol
Kinetic Energy: 19.332124430686235 kJ/mol
Temperature: 96.8800055524022 K
Total Energy: -2899518.929418717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2460 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899539.5878515425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5878515425 kJ/mol
Kinetic Energy: 20.944377601146698 kJ/mol
Temperature: 104.95956745808476 K
Total Energy: -2899518.6434739414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2462 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899542.5228329096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.5228329096 kJ/mol
Kinetic Energy: 24.385565541684628 kJ/mol
Temperature: 122.2045581977983 K
Total Energy: -2899518.137267368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2464 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899544.2850945215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.2850945215 kJ/mol
Kinetic Energy: 26.350561756640673 kJ/mol
Temperature: 132.05183829874855 K
Total Energy: -2899517.934532765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2466 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899543.277535654 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.277535654 kJ/mol
Kinetic Energy: 25.40249553695321 kJ/mol
Temperature: 127.30074842465416 K
Total Energy: -2899517.875040117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2468 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899540.580288676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.580288676 kJ/mol
Kinetic Energy: 22.19069588277489 kJ/mol
Temperature: 111.20530224409417 K
Total Energy: -2899518.3895927933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2470 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899539.0084064067 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.0084064067 kJ/mol
Kinetic Energy: 20.470299864187837 kJ/mol
Temperature: 102.58379887902774 K
Total Energy: -2899518.5381065425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2472 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899539.5179810133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5179810133 kJ/mol
Kinetic Energy: 20.82500972598791 kJ/mol
Temperature: 104.36137348051003 K
Total Energy: -2899518.6929712873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2474 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899539.30866155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.30866155 kJ/mol
Kinetic Energy: 20.891028873622417 kJ/mol
Temperature: 104.69221841233984 K
Total Energy: -2899518.417632676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2476 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899536.3438141816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3438141816 kJ/mol
Kinetic Energy: 18.15725337713957 kJ/mol
Temperature: 90.99231769900277 K
Total Energy: -2899518.1865608045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2478 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899532.622133283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.622133283 kJ/mol
Kinetic Energy: 14.40548987686634 kJ/mol
Temperature: 72.190924709786 K
Total Energy: -2899518.216643406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2480 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899531.243518768 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.243518768 kJ/mol
Kinetic Energy: 13.192456170916557 kJ/mol
Temperature: 66.11199051975325 K
Total Energy: -2899518.051062597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2482 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899532.658041259 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.658041259 kJ/mol
Kinetic Energy: 14.306345790624619 kJ/mol
Temperature: 71.69407917891722 K
Total Energy: -2899518.351695468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2484 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899534.7511944743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7511944743 kJ/mol
Kinetic Energy: 16.33341708779335 kJ/mol
Temperature: 81.85243912683376 K
Total Energy: -2899518.4177773865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2486 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899534.991807499 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.991807499 kJ/mol
Kinetic Energy: 16.397332787513733 kJ/mol
Temperature: 82.17274294889934 K
Total Energy: -2899518.5944747115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2488 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899533.7378454083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7378454083 kJ/mol
Kinetic Energy: 15.29058600962162 kJ/mol
Temperature: 76.62644955668962 K
Total Energy: -2899518.4472593986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2490 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899533.798655962 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.798655962 kJ/mol
Kinetic Energy: 15.781092122197151 kJ/mol
Temperature: 79.08454644511927 K
Total Energy: -2899518.01756384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2492 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899537.258073492 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.258073492 kJ/mol
Kinetic Energy: 19.18846970796585 kJ/mol
Temperature: 96.16010172679427 K
Total Energy: -2899518.069603784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2494 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899541.402585157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.402585157 kJ/mol
Kinetic Energy: 23.526606112718582 kJ/mol
Temperature: 117.90001347246907 K
Total Energy: -2899517.8759790445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2496 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899542.710141738 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.710141738 kJ/mol
Kinetic Energy: 25.237617671489716 kJ/mol
Temperature: 126.47448804241616 K
Total Energy: -2899517.4725240665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2498 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899541.3188904524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.3188904524 kJ/mol
Kinetic Energy: 24.776920944452286 kJ/mol
Temperature: 124.16577636236333 K
Total Energy: -2899516.541969508 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2500 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899540.1178323445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1178323445 kJ/mol
Kinetic Energy: 24.564392745494843 kJ/mol
Temperature: 123.10072357062997 K
Total Energy: -2899515.553439599 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2502 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899541.165328056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.165328056 kJ/mol
Kinetic Energy: 25.961719065904617 kJ/mol
Temperature: 130.10321220891623 K
Total Energy: -2899515.20360899 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2504 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899543.2676219633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.2676219633 kJ/mol
Kinetic Energy: 27.982813596725464 kJ/mol
Temperature: 140.2316204999911 K
Total Energy: -2899515.2848083666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2506 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899543.8353079157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.8353079157 kJ/mol
Kinetic Energy: 29.013561621308327 kJ/mol
Temperature: 145.39705768216686 K
Total Energy: -2899514.8217462944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2508 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899541.6846707487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.6846707487 kJ/mol
Kinetic Energy: 27.04626103490591 kJ/mol
Temperature: 135.53822957368544 K
Total Energy: -2899514.6384097137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2510 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899538.960098053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.960098053 kJ/mol
Kinetic Energy: 24.661699287593365 kJ/mol
Temperature: 123.58836052809886 K
Total Energy: -2899514.2983987653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2512 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899538.6439955165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6439955165 kJ/mol
Kinetic Energy: 23.404580861330032 kJ/mol
Temperature: 117.28850245750317 K
Total Energy: -2899515.239414655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2514 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899540.4622731186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4622731186 kJ/mol
Kinetic Energy: 25.269157215952873 kJ/mol
Temperature: 126.6325436794811 K
Total Energy: -2899515.1931159026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2516 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899540.8272930747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.8272930747 kJ/mol
Kinetic Energy: 25.6516627445817 kJ/mol
Temperature: 128.54941204385827 K
Total Energy: -2899515.17563033 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2518 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899538.613595676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.613595676 kJ/mol
Kinetic Energy: 23.678292237222195 kJ/mol
Temperature: 118.66016544835881 K
Total Energy: -2899514.935303439 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2520 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899535.965381038 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.965381038 kJ/mol
Kinetic Energy: 21.44494383595884 kJ/mol
Temperature: 107.46807912124002 K
Total Energy: -2899514.520437202 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2522 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899535.630696279 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.630696279 kJ/mol
Kinetic Energy: 20.739012226462364 kJ/mol
Temperature: 103.9304100723549 K
Total Energy: -2899514.8916840525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2524 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899537.320719672 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.320719672 kJ/mol
Kinetic Energy: 22.416259557008743 kJ/mol
Temperature: 112.33568034043567 K
Total Energy: -2899514.904460115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2526 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899538.378069928 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.378069928 kJ/mol
Kinetic Energy: 23.63755378127098 kJ/mol
Temperature: 118.45601086343977 K
Total Energy: -2899514.7405161466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2528 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899536.713037476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.713037476 kJ/mol
Kinetic Energy: 21.543366357684135 kJ/mol
Temperature: 107.96130864112108 K
Total Energy: -2899515.1696711183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2530 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899533.6647519344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6647519344 kJ/mol
Kinetic Energy: 18.448033191263676 kJ/mol
Temperature: 92.44951657581912 K
Total Energy: -2899515.216718743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2532 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899532.699558706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.699558706 kJ/mol
Kinetic Energy: 17.919241823256016 kJ/mol
Temperature: 89.79955894429636 K
Total Energy: -2899514.7803168828 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2534 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899534.905652416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.905652416 kJ/mol
Kinetic Energy: 20.10042191669345 kJ/mol
Temperature: 100.73021171971442 K
Total Energy: -2899514.8052304992 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2536 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899537.00695707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.00695707 kJ/mol
Kinetic Energy: 22.611213192343712 kJ/mol
Temperature: 113.31266087568056 K
Total Energy: -2899514.3957438776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2538 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899536.2248596633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2248596633 kJ/mol
Kinetic Energy: 21.226836130023003 kJ/mol
Temperature: 106.37506547766213 K
Total Energy: -2899514.9980235333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2540 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899534.2044721497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2044721497 kJ/mol
Kinetic Energy: 19.750849936157465 kJ/mol
Temperature: 98.97838482988055 K
Total Energy: -2899514.4536222136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2542 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899534.2901020027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2901020027 kJ/mol
Kinetic Energy: 20.40554513502866 kJ/mol
Temperature: 102.25929038835575 K
Total Energy: -2899513.8845568676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2544 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899536.8261747197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8261747197 kJ/mol
Kinetic Energy: 22.953541435301304 kJ/mol
Temperature: 115.02818687477007 K
Total Energy: -2899513.8726332844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2546 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899539.1226494736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1226494736 kJ/mol
Kinetic Energy: 25.853891283273697 kJ/mol
Temperature: 129.56284965241392 K
Total Energy: -2899513.2687581903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2548 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899538.4373661317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4373661317 kJ/mol
Kinetic Energy: 25.292429864406586 kJ/mol
Temperature: 126.74917102271483 K
Total Energy: -2899513.1449362673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2550 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899535.0292629707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0292629707 kJ/mol
Kinetic Energy: 22.17545809596777 kJ/mol
Temperature: 111.12894038972203 K
Total Energy: -2899512.8538048747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2552 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899532.3564209887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3564209887 kJ/mol
Kinetic Energy: 19.423558980226517 kJ/mol
Temperature: 97.33821591096388 K
Total Energy: -2899512.9328620085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2554 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899532.465303295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.465303295 kJ/mol
Kinetic Energy: 18.586001224815845 kJ/mol
Temperature: 93.14092242231634 K
Total Energy: -2899513.87930207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2556 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899533.3014062443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3014062443 kJ/mol
Kinetic Energy: 19.186273217201233 kJ/mol
Temperature: 96.1490943469155 K
Total Energy: -2899514.115133027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2558 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899532.1323976284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1323976284 kJ/mol
Kinetic Energy: 19.306506596505642 kJ/mol
Temperature: 96.7516256670691 K
Total Energy: -2899512.825891032 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2560 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899529.8549821894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8549821894 kJ/mol
Kinetic Energy: 16.975312665104866 kJ/mol
Temperature: 85.06920132578234 K
Total Energy: -2899512.8796695243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2562 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899529.5582451173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5582451173 kJ/mol
Kinetic Energy: 16.023077204823494 kJ/mol
Temperature: 80.29721793564757 K
Total Energy: -2899513.5351679125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2564 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899532.3325031768 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3325031768 kJ/mol
Kinetic Energy: 18.99081152677536 kJ/mol
Temperature: 95.1695677707425 K
Total Energy: -2899513.34169165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2566 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899536.1384865995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1384865995 kJ/mol
Kinetic Energy: 22.489037692546844 kJ/mol
Temperature: 112.70039691363509 K
Total Energy: -2899513.649448907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2568 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899538.316883243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.316883243 kJ/mol
Kinetic Energy: 24.489777579903603 kJ/mol
Temperature: 122.72680100031491 K
Total Energy: -2899513.8271056633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2570 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899537.9804167044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.9804167044 kJ/mol
Kinetic Energy: 24.420842796564102 kJ/mol
Temperature: 122.3813448029565 K
Total Energy: -2899513.559573908 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2572 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899537.2026717514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2026717514 kJ/mol
Kinetic Energy: 23.90434817969799 kJ/mol
Temperature: 119.79301047223244 K
Total Energy: -2899513.2983235717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2574 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899538.275496419 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.275496419 kJ/mol
Kinetic Energy: 25.351000770926476 kJ/mol
Temperature: 127.04269022538709 K
Total Energy: -2899512.924495648 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2576 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899540.0743470164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.0743470164 kJ/mol
Kinetic Energy: 27.25959648936987 kJ/mol
Temperature: 136.60732780378922 K
Total Energy: -2899512.814750527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2578 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899539.5995194903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5995194903 kJ/mol
Kinetic Energy: 27.322253741323948 kJ/mol
Temperature: 136.92132510599848 K
Total Energy: -2899512.277265749 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2580 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899536.3901744266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3901744266 kJ/mol
Kinetic Energy: 24.301015973091125 kJ/mol
Temperature: 121.78085087560717 K
Total Energy: -2899512.0891584535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2582 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899533.2209776593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2209776593 kJ/mol
Kinetic Energy: 22.03177437186241 kJ/mol
Temperature: 110.40889122807783 K
Total Energy: -2899511.1892032875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2584 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899532.8750022287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8750022287 kJ/mol
Kinetic Energy: 21.516616757959127 kJ/mol
Temperature: 107.82725708464703 K
Total Energy: -2899511.3583854707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2586 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899534.5562771326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5562771326 kJ/mol
Kinetic Energy: 22.6740100979805 kJ/mol
Temperature: 113.62735803111107 K
Total Energy: -2899511.8822670346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2588 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899535.8067609263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8067609263 kJ/mol
Kinetic Energy: 23.87275393307209 kJ/mol
Temperature: 119.6346807035867 K
Total Energy: -2899511.934006993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2590 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899535.2963335617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2963335617 kJ/mol
Kinetic Energy: 23.463297829031944 kJ/mol
Temperature: 117.58275362360637 K
Total Energy: -2899511.8330357326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2592 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899534.367270033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.367270033 kJ/mol
Kinetic Energy: 22.32986021786928 kJ/mol
Temperature: 111.90270317408408 K
Total Energy: -2899512.037409815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2594 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899535.4141921387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4141921387 kJ/mol
Kinetic Energy: 23.77883116900921 kJ/mol
Temperature: 119.16400103583815 K
Total Energy: -2899511.6353609697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2596 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899538.118548887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.118548887 kJ/mol
Kinetic Energy: 26.5009296387434 kJ/mol
Temperature: 132.80538410305198 K
Total Energy: -2899511.617619248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2598 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899539.7425012435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.7425012435 kJ/mol
Kinetic Energy: 28.056582864373922 kJ/mol
Temperature: 140.60130398123516 K
Total Energy: -2899511.685918379 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2600 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899538.666656875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.666656875 kJ/mol
Kinetic Energy: 26.693333357572556 kJ/mol
Temperature: 133.769586118992 K
Total Energy: -2899511.9733235175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2602 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899536.8299102713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8299102713 kJ/mol
Kinetic Energy: 24.96629947423935 kJ/mol
Temperature: 125.11481810286413 K
Total Energy: -2899511.863610797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2604 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899537.0217029816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0217029816 kJ/mol
Kinetic Energy: 25.27348005771637 kJ/mol
Temperature: 126.65420694445497 K
Total Energy: -2899511.748222924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2606 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899539.047207955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.047207955 kJ/mol
Kinetic Energy: 26.985405132174492 kJ/mol
Temperature: 135.23325945952882 K
Total Energy: -2899512.0618028226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2608 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899540.9032155937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.9032155937 kJ/mol
Kinetic Energy: 28.925566494464874 kJ/mol
Temperature: 144.95608346809414 K
Total Energy: -2899511.977649099 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2610 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899541.120828928 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.120828928 kJ/mol
Kinetic Energy: 29.726272985339165 kJ/mol
Temperature: 148.9687024412378 K
Total Energy: -2899511.3945559426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2612 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899540.2261637514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.2261637514 kJ/mol
Kinetic Energy: 28.720139041543007 kJ/mol
Temperature: 143.92661498670492 K
Total Energy: -2899511.50602471 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2614 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899540.2780861496 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.2780861496 kJ/mol
Kinetic Energy: 28.67233432084322 kJ/mol
Temperature: 143.68704888917478 K
Total Energy: -2899511.6057518288 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2616 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899542.027632149 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.027632149 kJ/mol
Kinetic Energy: 30.87016113102436 kJ/mol
Temperature: 154.70112415736344 K
Total Energy: -2899511.157471018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2618 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899543.301258207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.301258207 kJ/mol
Kinetic Energy: 32.15254317224026 kJ/mol
Temperature: 161.12758699742736 K
Total Energy: -2899511.1487150346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2620 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899541.757283232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.757283232 kJ/mol
Kinetic Energy: 30.60552603751421 kJ/mol
Temperature: 153.37494557722104 K
Total Energy: -2899511.1517571947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2622 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899538.0730358805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0730358805 kJ/mol
Kinetic Energy: 27.02860026061535 kJ/mol
Temperature: 135.44972528552694 K
Total Energy: -2899511.04443562 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2624 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899534.998343365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.998343365 kJ/mol
Kinetic Energy: 25.251599960029125 kJ/mol
Temperature: 126.54455815789622 K
Total Energy: -2899509.746743405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2626 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899533.7319097253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7319097253 kJ/mol
Kinetic Energy: 24.316967025399208 kJ/mol
Temperature: 121.86078715171146 K
Total Energy: -2899509.4149427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2628 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899532.9595647994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9595647994 kJ/mol
Kinetic Energy: 23.423386111855507 kJ/mol
Temperature: 117.38274211449765 K
Total Energy: -2899509.5361786876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2630 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899530.757380819 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.757380819 kJ/mol
Kinetic Energy: 20.826285541057587 kJ/mol
Temperature: 104.36776703396957 K
Total Energy: -2899509.931095278 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2632 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899527.4428603696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4428603696 kJ/mol
Kinetic Energy: 17.754513517022133 kJ/mol
Temperature: 88.97404805542351 K
Total Energy: -2899509.6883468525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2634 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899525.2627506717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2627506717 kJ/mol
Kinetic Energy: 15.552517339587212 kJ/mol
Temperature: 77.93907863645775 K
Total Energy: -2899509.710233332 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2636 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899526.1125879623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1125879623 kJ/mol
Kinetic Energy: 16.061880722641945 kJ/mol
Temperature: 80.49167587197954 K
Total Energy: -2899510.0507072397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2638 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899528.284968895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.284968895 kJ/mol
Kinetic Energy: 18.560599491000175 kJ/mol
Temperature: 93.01362549114221 K
Total Energy: -2899509.724369404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2640 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899551.9642715817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899551.9642715817 kJ/mol
Kinetic Energy: 35.37473453581333 kJ/mol
Temperature: 177.2751096513968 K
Total Energy: -2899516.589537046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2642 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899549.9393987567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899549.9393987567 kJ/mol
Kinetic Energy: 33.42214032262564 kJ/mol
Temperature: 167.4899802987767 K
Total Energy: -2899516.517258434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2644 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899546.0186318434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.0186318434 kJ/mol
Kinetic Energy: 29.782337673008442 kJ/mol
Temperature: 149.24966210876775 K
Total Energy: -2899516.2362941704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2646 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899542.1641165875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.1641165875 kJ/mol
Kinetic Energy: 25.801784873008728 kJ/mol
Temperature: 129.3017262909393 K
Total Energy: -2899516.3623317145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2648 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899539.5730933314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5730933314 kJ/mol
Kinetic Energy: 23.424034468829632 kJ/mol
Temperature: 117.38599125700541 K
Total Energy: -2899516.1490588626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2650 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899537.915048575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.915048575 kJ/mol
Kinetic Energy: 22.060806334018707 kJ/mol
Temperature: 110.55438049724656 K
Total Energy: -2899515.854242241 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2652 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899536.222246433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.222246433 kJ/mol
Kinetic Energy: 20.90701986849308 kJ/mol
Temperature: 104.77235485453029 K
Total Energy: -2899515.3152265646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2654 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899534.2453926336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2453926336 kJ/mol
Kinetic Energy: 18.77781356871128 kJ/mol
Temperature: 94.10216085259006 K
Total Energy: -2899515.467579065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2656 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899533.152291863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.152291863 kJ/mol
Kinetic Energy: 18.046764951199293 kJ/mol
Temperature: 90.43862173263607 K
Total Energy: -2899515.105526912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2658 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899534.110337277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.110337277 kJ/mol
Kinetic Energy: 18.92064791917801 kJ/mol
Temperature: 94.81795350724137 K
Total Energy: -2899515.1896893578 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2660 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899536.3635185487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3635185487 kJ/mol
Kinetic Energy: 21.212459072470665 kJ/mol
Temperature: 106.30301703722861 K
Total Energy: -2899515.151059476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2662 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899538.045206806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.045206806 kJ/mol
Kinetic Energy: 22.000737071037292 kJ/mol
Temperature: 110.25335250872756 K
Total Energy: -2899516.044469735 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2664 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899538.513533607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.513533607 kJ/mol
Kinetic Energy: 22.74095617234707 kJ/mol
Temperature: 113.96284811548327 K
Total Energy: -2899515.772577435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2666 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899538.5679340647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5679340647 kJ/mol
Kinetic Energy: 23.554624021053314 kJ/mol
Temperature: 118.04042096491864 K
Total Energy: -2899515.0133100436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2668 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899539.1562159653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1562159653 kJ/mol
Kinetic Energy: 24.073915421962738 kJ/mol
Temperature: 120.64277095411917 K
Total Energy: -2899515.0823005433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2670 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899540.2235733788 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.2235733788 kJ/mol
Kinetic Energy: 25.36071252822876 kJ/mol
Temperature: 127.09135922215164 K
Total Energy: -2899514.8628608505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2672 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899540.652082706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.652082706 kJ/mol
Kinetic Energy: 25.481234848499298 kJ/mol
Temperature: 127.69533852607462 K
Total Energy: -2899515.1708478574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2674 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899540.0422131387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.0422131387 kJ/mol
Kinetic Energy: 24.934066027402878 kJ/mol
Temperature: 124.9532850794405 K
Total Energy: -2899515.1081471113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2676 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899539.4102711347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4102711347 kJ/mol
Kinetic Energy: 24.148701012134552 kJ/mol
Temperature: 121.01754758133684 K
Total Energy: -2899515.2615701226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2678 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899539.908216585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.908216585 kJ/mol
Kinetic Energy: 24.206943597644567 kJ/mol
Temperature: 121.30942145313129 K
Total Energy: -2899515.7012729873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2680 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899541.3691230663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.3691230663 kJ/mol
Kinetic Energy: 25.166333578526974 kJ/mol
Temperature: 126.11725863667809 K
Total Energy: -2899516.202789488 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2682 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899542.314861208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.314861208 kJ/mol
Kinetic Energy: 26.071234107017517 kJ/mol
Temperature: 130.65203020505163 K
Total Energy: -2899516.243627101 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2684 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899542.107796937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.107796937 kJ/mol
Kinetic Energy: 26.59120863676071 kJ/mol
Temperature: 133.25780359065362 K
Total Energy: -2899515.5165883005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2686 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899541.289934053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.289934053 kJ/mol
Kinetic Energy: 25.3097315877676 kJ/mol
Temperature: 126.83587598167011 K
Total Energy: -2899515.9802024653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2688 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899540.863908103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.863908103 kJ/mol
Kinetic Energy: 25.22963824123144 kJ/mol
Temperature: 126.43450033953857 K
Total Energy: -2899515.634269862 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2690 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899540.7106181188 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.7106181188 kJ/mol
Kinetic Energy: 24.693444289267063 kJ/mol
Temperature: 123.74744578277098 K
Total Energy: -2899516.0171738295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2692 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899539.864338016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.864338016 kJ/mol
Kinetic Energy: 24.00661826133728 kJ/mol
Temperature: 120.30552145428115 K
Total Energy: -2899515.857719755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2694 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899538.0470019365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0470019365 kJ/mol
Kinetic Energy: 21.610700711607933 kJ/mol
Temperature: 108.29874452952505 K
Total Energy: -2899516.436301225 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2696 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899536.065839574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.065839574 kJ/mol
Kinetic Energy: 18.99762048944831 kJ/mol
Temperature: 95.2036898530789 K
Total Energy: -2899517.0682190848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2698 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899534.931307349 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.931307349 kJ/mol
Kinetic Energy: 17.94188503548503 kJ/mol
Temperature: 89.91303196348453 K
Total Energy: -2899516.9894223134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2700 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899534.746787227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.746787227 kJ/mol
Kinetic Energy: 17.860822670161724 kJ/mol
Temperature: 89.5068002308692 K
Total Energy: -2899516.885964557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2702 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899534.58161214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.58161214 kJ/mol
Kinetic Energy: 17.37538266554475 kJ/mol
Temperature: 87.07409137306772 K
Total Energy: -2899517.2062294744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2704 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899533.963949726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.963949726 kJ/mol
Kinetic Energy: 17.566510252654552 kJ/mol
Temperature: 88.03189824870647 K
Total Energy: -2899516.3974394733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2706 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899533.5449697203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5449697203 kJ/mol
Kinetic Energy: 17.64594065397978 kJ/mol
Temperature: 88.42995164159704 K
Total Energy: -2899515.8990290663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2708 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899534.1997121973 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1997121973 kJ/mol
Kinetic Energy: 18.25449265539646 kJ/mol
Temperature: 91.4796175739449 K
Total Energy: -2899515.945219542 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2710 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899535.7762067975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7762067975 kJ/mol
Kinetic Energy: 20.39720469713211 kJ/mol
Temperature: 102.21749355052634 K
Total Energy: -2899515.3790021003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2712 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899537.3235102855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3235102855 kJ/mol
Kinetic Energy: 22.91966360807419 kJ/mol
Temperature: 114.85841328875608 K
Total Energy: -2899514.4038466774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2714 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899537.62666425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.62666425 kJ/mol
Kinetic Energy: 24.325341418385506 kJ/mol
Temperature: 121.90275415031627 K
Total Energy: -2899513.301322832 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2716 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899536.941232083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.941232083 kJ/mol
Kinetic Energy: 23.923024266958237 kJ/mol
Temperature: 119.88660284713966 K
Total Energy: -2899513.018207816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2718 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899536.482214868 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.482214868 kJ/mol
Kinetic Energy: 23.347810477018356 kJ/mol
Temperature: 117.00400629842626 K
Total Energy: -2899513.134404391 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2720 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899536.976254728 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.976254728 kJ/mol
Kinetic Energy: 24.178753197193146 kJ/mol
Temperature: 121.16814954263587 K
Total Energy: -2899512.797501531 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2722 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899537.669843591 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.669843591 kJ/mol
Kinetic Energy: 25.47296044230461 kJ/mol
Temperature: 127.65387259609065 K
Total Energy: -2899512.1968831485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2724 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899537.1721419184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1721419184 kJ/mol
Kinetic Energy: 24.51351597905159 kJ/mol
Temperature: 122.84576238241794 K
Total Energy: -2899512.6586259394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2726 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899535.9182133977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9182133977 kJ/mol
Kinetic Energy: 23.540010407567024 kJ/mol
Temperature: 117.96718706034862 K
Total Energy: -2899512.37820299 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2728 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899535.227924338 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.227924338 kJ/mol
Kinetic Energy: 23.13931255787611 kJ/mol
Temperature: 115.95915064189519 K
Total Energy: -2899512.08861178 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2730 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899535.2999728466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2999728466 kJ/mol
Kinetic Energy: 23.3810907676816 kJ/mol
Temperature: 117.1707854207002 K
Total Energy: -2899511.918882079 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2732 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899535.3194089 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3194089 kJ/mol
Kinetic Energy: 23.718841277062893 kJ/mol
Temperature: 118.86337080320723 K
Total Energy: -2899511.600567623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2734 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899534.1843000003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1843000003 kJ/mol
Kinetic Energy: 23.27533033490181 kJ/mol
Temperature: 116.64078307400175 K
Total Energy: -2899510.9089696654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2736 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899531.714592581 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.714592581 kJ/mol
Kinetic Energy: 21.011456787586212 kJ/mol
Temperature: 105.29572461339436 K
Total Energy: -2899510.7031357936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2738 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899529.155700184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.155700184 kJ/mol
Kinetic Energy: 18.161902621388435 kJ/mol
Temperature: 91.01561668046027 K
Total Energy: -2899510.9937975626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2740 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899527.800762835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.800762835 kJ/mol
Kinetic Energy: 17.062746684998274 kJ/mol
Temperature: 85.50736363759204 K
Total Energy: -2899510.73801615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2742 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899527.80450677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.80450677 kJ/mol
Kinetic Energy: 17.864672854542732 kJ/mol
Temperature: 89.52609484515473 K
Total Energy: -2899509.9398339153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2744 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899528.026794571 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.026794571 kJ/mol
Kinetic Energy: 17.80576564371586 kJ/mol
Temperature: 89.23089030452363 K
Total Energy: -2899510.2210289272 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2746 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899527.9808564703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9808564703 kJ/mol
Kinetic Energy: 17.948956102132797 kJ/mol
Temperature: 89.94846754008415 K
Total Energy: -2899510.031900368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2748 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899528.2999237715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2999237715 kJ/mol
Kinetic Energy: 18.389769032597542 kJ/mol
Temperature: 92.15753459342916 K
Total Energy: -2899509.910154739 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2750 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899529.583471697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.583471697 kJ/mol
Kinetic Energy: 20.27707703411579 kJ/mol
Temperature: 101.61549201149502 K
Total Energy: -2899509.3063946627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2752 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899531.610575623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.610575623 kJ/mol
Kinetic Energy: 22.08665718138218 kJ/mol
Temperature: 110.68392809275717 K
Total Energy: -2899509.5239184415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2754 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899533.4071124517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4071124517 kJ/mol
Kinetic Energy: 24.166727900505066 kJ/mol
Temperature: 121.1078865946041 K
Total Energy: -2899509.240384551 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2756 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899534.2290934785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2290934785 kJ/mol
Kinetic Energy: 25.703571528196335 kJ/mol
Temperature: 128.80954502938891 K
Total Energy: -2899508.5255219503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2758 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899534.605783621 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.605783621 kJ/mol
Kinetic Energy: 26.41093522310257 kJ/mol
Temperature: 132.3543907568096 K
Total Energy: -2899508.1948483977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2760 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899535.7801693184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7801693184 kJ/mol
Kinetic Energy: 27.746210753917694 kJ/mol
Temperature: 139.0459212868955 K
Total Energy: -2899508.0339585645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2762 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899537.601684359 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.601684359 kJ/mol
Kinetic Energy: 29.185597836971283 kJ/mol
Temperature: 146.2591910492678 K
Total Energy: -2899508.416086522 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2764 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899538.9623411046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9623411046 kJ/mol
Kinetic Energy: 29.321375399827957 kJ/mol
Temperature: 146.93961968454838 K
Total Energy: -2899509.640965705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2766 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899539.572330651 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.572330651 kJ/mol
Kinetic Energy: 30.73723739385605 kJ/mol
Temperature: 154.0349970361004 K
Total Energy: -2899508.835093257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2768 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899539.8623052333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8623052333 kJ/mol
Kinetic Energy: 30.705497443675995 kJ/mol
Temperature: 153.8759370962215 K
Total Energy: -2899509.1568077896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2770 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899540.3563378463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.3563378463 kJ/mol
Kinetic Energy: 31.100558280944824 kJ/mol
Temperature: 155.85572448303287 K
Total Energy: -2899509.2557795653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2772 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899540.8696753443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.8696753443 kJ/mol
Kinetic Energy: 32.104553163051605 kJ/mol
Temperature: 160.88709235477566 K
Total Energy: -2899508.7651221813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2774 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899540.4100648975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4100648975 kJ/mol
Kinetic Energy: 33.0278305709362 kJ/mol
Temperature: 165.51395686327666 K
Total Energy: -2899507.3822343266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2776 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899538.2770841345 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2770841345 kJ/mol
Kinetic Energy: 30.874042987823486 kJ/mol
Temperature: 154.72057749316218 K
Total Energy: -2899507.4030411467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2778 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899535.0593134295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0593134295 kJ/mol
Kinetic Energy: 26.645679131150246 kJ/mol
Temperature: 133.53077420067743 K
Total Energy: -2899508.4136342984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2780 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899531.9061698327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9061698327 kJ/mol
Kinetic Energy: 22.98851276934147 kJ/mol
Temperature: 115.20344040410326 K
Total Energy: -2899508.9176570633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2782 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899529.6211583205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6211583205 kJ/mol
Kinetic Energy: 20.75469183921814 kJ/mol
Temperature: 104.00898607036719 K
Total Energy: -2899508.8664664812 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2784 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899527.8240071707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8240071707 kJ/mol
Kinetic Energy: 19.24585434049368 kJ/mol
Temperature: 96.44767609751857 K
Total Energy: -2899508.5781528302 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2786 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899526.391541423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.391541423 kJ/mol
Kinetic Energy: 17.512941078282893 kJ/mol
Temperature: 87.76344446706588 K
Total Energy: -2899508.8786003445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2788 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899525.931802784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.931802784 kJ/mol
Kinetic Energy: 17.22075854241848 kJ/mol
Temperature: 86.29921606328386 K
Total Energy: -2899508.7110442417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2790 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899527.378575584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.378575584 kJ/mol
Kinetic Energy: 18.748354732990265 kJ/mol
Temperature: 93.95453237138243 K
Total Energy: -2899508.630220851 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2792 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899530.4808397177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4808397177 kJ/mol
Kinetic Energy: 21.933156244456768 kJ/mol
Temperature: 109.91468146003699 K
Total Energy: -2899508.547683473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2794 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899533.8389076944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8389076944 kJ/mol
Kinetic Energy: 25.70659774541855 kJ/mol
Temperature: 128.82471045739666 K
Total Energy: -2899508.132309949 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2796 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899535.685750247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.685750247 kJ/mol
Kinetic Energy: 28.155946880578995 kJ/mol
Temperature: 141.0992516577138 K
Total Energy: -2899507.5298033664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2798 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899535.6746479664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6746479664 kJ/mol
Kinetic Energy: 27.47353945672512 kJ/mol
Temperature: 137.67947049248275 K
Total Energy: -2899508.2011085097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2800 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899535.0291739013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0291739013 kJ/mol
Kinetic Energy: 27.791012197732925 kJ/mol
Temperature: 139.27043691843602 K
Total Energy: -2899507.2381617036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2802 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899534.6215475323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6215475323 kJ/mol
Kinetic Energy: 27.19975695014 kJ/mol
Temperature: 136.3074510409622 K
Total Energy: -2899507.421790582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2804 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899533.990502512 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.990502512 kJ/mol
Kinetic Energy: 27.56989211961627 kJ/mol
Temperature: 138.1623272291726 K
Total Energy: -2899506.4206103925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2806 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899532.233685482 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.233685482 kJ/mol
Kinetic Energy: 26.473657831549644 kJ/mol
Temperature: 132.66871558315765 K
Total Energy: -2899505.7600276503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2808 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899530.0562970457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0562970457 kJ/mol
Kinetic Energy: 24.648592978715897 kJ/mol
Temperature: 123.52268025165677 K
Total Energy: -2899505.407704067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2810 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899529.1210155333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1210155333 kJ/mol
Kinetic Energy: 23.815629087388515 kJ/mol
Temperature: 119.3484082151777 K
Total Energy: -2899505.305386446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2812 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899530.106072382 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.106072382 kJ/mol
Kinetic Energy: 24.146851290017366 kJ/mol
Temperature: 121.00827797986982 K
Total Energy: -2899505.959221092 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2814 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899532.187134111 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.187134111 kJ/mol
Kinetic Energy: 25.663164660334587 kJ/mol
Temperature: 128.60705214782087 K
Total Energy: -2899506.5239694505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2816 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899533.7477843296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7477843296 kJ/mol
Kinetic Energy: 26.66145820915699 kJ/mol
Temperature: 133.60984865368883 K
Total Energy: -2899507.0863261204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2818 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899534.287077418 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.287077418 kJ/mol
Kinetic Energy: 27.04749445617199 kJ/mol
Temperature: 135.54441067703672 K
Total Energy: -2899507.239582962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2820 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899534.685691813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.685691813 kJ/mol
Kinetic Energy: 27.366059314459562 kJ/mol
Temperature: 137.14085008287418 K
Total Energy: -2899507.3196324985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2822 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899535.3106873757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3106873757 kJ/mol
Kinetic Energy: 28.39008789509535 kJ/mol
Temperature: 142.27261379221275 K
Total Energy: -2899506.9205994806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2824 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899535.4803635236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4803635236 kJ/mol
Kinetic Energy: 27.951306253671646 kJ/mol
Temperature: 140.07372623539854 K
Total Energy: -2899507.52905727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2826 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899534.053745614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.053745614 kJ/mol
Kinetic Energy: 26.279223829507828 kJ/mol
Temperature: 131.69433911124298 K
Total Energy: -2899507.7745217844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2828 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899531.4159520655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4159520655 kJ/mol
Kinetic Energy: 23.085255667567253 kJ/mol
Temperature: 115.68825274590633 K
Total Energy: -2899508.330696398 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2830 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899529.105214723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.105214723 kJ/mol
Kinetic Energy: 20.636318918317556 kJ/mol
Temperature: 103.41577815495054 K
Total Energy: -2899508.4688958046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2832 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899528.395005356 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.395005356 kJ/mol
Kinetic Energy: 19.515660412609577 kJ/mol
Temperature: 97.79976825161052 K
Total Energy: -2899508.8793449434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2834 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899529.2437681784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2437681784 kJ/mol
Kinetic Energy: 20.93974879384041 kJ/mol
Temperature: 104.93637089326116 K
Total Energy: -2899508.3040193846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2836 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899530.3575594574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3575594574 kJ/mol
Kinetic Energy: 21.442810997366905 kJ/mol
Temperature: 107.45739072455761 K
Total Energy: -2899508.91474846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2838 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899531.1256251712 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1256251712 kJ/mol
Kinetic Energy: 21.749832034111023 kJ/mol
Temperature: 108.99598002192738 K
Total Energy: -2899509.375793137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2840 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899532.0921656485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0921656485 kJ/mol
Kinetic Energy: 22.830835416913033 kJ/mol
Temperature: 114.41326429937534 K
Total Energy: -2899509.2613302316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2842 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899533.8827640833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8827640833 kJ/mol
Kinetic Energy: 25.00965651869774 kJ/mol
Temperature: 125.33209534639342 K
Total Energy: -2899508.8731075646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2844 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899536.1052315463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1052315463 kJ/mol
Kinetic Energy: 27.517438784241676 kJ/mol
Temperature: 137.89946530519975 K
Total Energy: -2899508.587792762 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2846 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899537.417506922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.417506922 kJ/mol
Kinetic Energy: 28.80275657773018 kJ/mol
Temperature: 144.3406402219157 K
Total Energy: -2899508.6147503443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2848 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899537.5518104667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5518104667 kJ/mol
Kinetic Energy: 28.111469879746437 kJ/mol
Temperature: 140.87636192290677 K
Total Energy: -2899509.440340587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2850 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899537.406584312 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.406584312 kJ/mol
Kinetic Energy: 28.82644860446453 kJ/mol
Temperature: 144.45936921571052 K
Total Energy: -2899508.5801357077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2852 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899537.6702867546 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6702867546 kJ/mol
Kinetic Energy: 29.278415963053703 kJ/mol
Temperature: 146.72433499154218 K
Total Energy: -2899508.3918707916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2854 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899538.145328369 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.145328369 kJ/mol
Kinetic Energy: 30.34995609894395 kJ/mol
Temperature: 152.09419564430561 K
Total Energy: -2899507.79537227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2856 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899538.0150452475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0150452475 kJ/mol
Kinetic Energy: 30.373027063906193 kJ/mol
Temperature: 152.20981228135219 K
Total Energy: -2899507.6420181836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2858 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899537.0651186444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0651186444 kJ/mol
Kinetic Energy: 29.329379089176655 kJ/mol
Temperature: 146.9797289581733 K
Total Energy: -2899507.735739555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2860 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899535.871243169 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.871243169 kJ/mol
Kinetic Energy: 28.432813093066216 kJ/mol
Temperature: 142.48672463303038 K
Total Energy: -2899507.438430076 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2862 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899535.092458489 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.092458489 kJ/mol
Kinetic Energy: 27.276445865631104 kJ/mol
Temperature: 136.69176589395335 K
Total Energy: -2899507.8160126233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2864 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899534.8998245965 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8998245965 kJ/mol
Kinetic Energy: 26.950896874070168 kJ/mol
Temperature: 135.06032656491925 K
Total Energy: -2899507.9489277224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2866 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899534.7784550926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7784550926 kJ/mol
Kinetic Energy: 25.512558981776237 kJ/mol
Temperature: 127.85231466269502 K
Total Energy: -2899509.265896111 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2868 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899534.677035174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.677035174 kJ/mol
Kinetic Energy: 25.280868142843246 kJ/mol
Temperature: 126.69123121101603 K
Total Energy: -2899509.396167031 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2870 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899535.128991093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.128991093 kJ/mol
Kinetic Energy: 26.157547801733017 kJ/mol
Temperature: 131.08457817737963 K
Total Energy: -2899508.9714432913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2872 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899536.155550119 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.155550119 kJ/mol
Kinetic Energy: 27.23417815566063 kJ/mol
Temperature: 136.47994768476954 K
Total Energy: -2899508.9213719633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2874 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899537.404220521 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.404220521 kJ/mol
Kinetic Energy: 28.60889768600464 kJ/mol
Temperature: 143.36914582800722 K
Total Energy: -2899508.795322835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2876 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899538.428622551 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.428622551 kJ/mol
Kinetic Energy: 29.94415283203125 kJ/mol
Temperature: 150.06057420282136 K
Total Energy: -2899508.4844697188 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2878 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899538.9168509734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9168509734 kJ/mol
Kinetic Energy: 30.545250207185745 kJ/mol
Temperature: 153.07288240781438 K
Total Energy: -2899508.371600766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2880 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899539.143868827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.143868827 kJ/mol
Kinetic Energy: 30.23273092508316 kJ/mol
Temperature: 151.50673948886686 K
Total Energy: -2899508.9111379017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2882 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899539.4598182077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4598182077 kJ/mol
Kinetic Energy: 29.59081444144249 kJ/mol
Temperature: 148.28987252102482 K
Total Energy: -2899509.869003766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2884 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899539.5171322203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5171322203 kJ/mol
Kinetic Energy: 29.214042633771896 kJ/mol
Temperature: 146.40173782843118 K
Total Energy: -2899510.3030895866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2886 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899539.033660433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.033660433 kJ/mol
Kinetic Energy: 28.074786514043808 kJ/mol
Temperature: 140.69252880690888 K
Total Energy: -2899510.9588739187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2888 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899538.09673962 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.09673962 kJ/mol
Kinetic Energy: 27.41014012694359 kJ/mol
Temperature: 137.36175437994294 K
Total Energy: -2899510.686599493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2890 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899537.090286184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.090286184 kJ/mol
Kinetic Energy: 25.95523002743721 kJ/mol
Temperature: 130.07069337814798 K
Total Energy: -2899511.1350561567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2892 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899536.4228579686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4228579686 kJ/mol
Kinetic Energy: 25.50388641655445 kJ/mol
Temperature: 127.80885341921645 K
Total Energy: -2899510.918971552 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2894 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899536.3711418123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3711418123 kJ/mol
Kinetic Energy: 25.92743557691574 kJ/mol
Temperature: 129.93140571059234 K
Total Energy: -2899510.4437062354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2896 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899536.493015904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.493015904 kJ/mol
Kinetic Energy: 25.00880765914917 kJ/mol
Temperature: 125.32784141568479 K
Total Energy: -2899511.484208245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2898 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899536.403037176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.403037176 kJ/mol
Kinetic Energy: 24.423296838998795 kJ/mol
Temperature: 122.39364286391464 K
Total Energy: -2899511.979740337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2900 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899536.28096716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.28096716 kJ/mol
Kinetic Energy: 24.01715024933219 kJ/mol
Temperature: 120.3583009125907 K
Total Energy: -2899512.263816911 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2902 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899536.7045879117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7045879117 kJ/mol
Kinetic Energy: 25.08748715929687 kJ/mol
Temperature: 125.72213178136597 K
Total Energy: -2899511.6171007524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2904 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899537.413180539 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.413180539 kJ/mol
Kinetic Energy: 25.211983165703714 kJ/mol
Temperature: 126.34602460986453 K
Total Energy: -2899512.201197373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2906 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899538.0699059675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0699059675 kJ/mol
Kinetic Energy: 25.585921872407198 kJ/mol
Temperature: 128.21996164723367 K
Total Energy: -2899512.483984095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2908 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899538.3653172487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.3653172487 kJ/mol
Kinetic Energy: 25.724656127393246 kJ/mol
Temperature: 128.91520729607825 K
Total Energy: -2899512.6406611213 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2910 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899538.2762883455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2762883455 kJ/mol
Kinetic Energy: 25.64136405289173 kJ/mol
Temperature: 128.49780171454944 K
Total Energy: -2899512.6349242926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2912 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899537.935725863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.935725863 kJ/mol
Kinetic Energy: 26.02445888519287 kJ/mol
Temperature: 130.41762328478097 K
Total Energy: -2899511.911266978 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2914 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899537.645324842 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.645324842 kJ/mol
Kinetic Energy: 25.886546313762665 kJ/mol
Temperature: 129.72649537828474 K
Total Energy: -2899511.7587785283 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2916 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899537.4701974667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4701974667 kJ/mol
Kinetic Energy: 25.265176832675934 kJ/mol
Temperature: 126.61259659320234 K
Total Energy: -2899512.205020634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2918 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899537.067220547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.067220547 kJ/mol
Kinetic Energy: 24.94443941116333 kJ/mol
Temperature: 125.00526971671682 K
Total Energy: -2899512.1227811356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2920 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899536.213112873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.213112873 kJ/mol
Kinetic Energy: 24.726388603448868 kJ/mol
Temperature: 123.91254120993403 K
Total Energy: -2899511.4867242696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2922 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899535.31871749 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.31871749 kJ/mol
Kinetic Energy: 24.32081114500761 kJ/mol
Temperature: 121.88005137331014 K
Total Energy: -2899510.997906345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2924 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899534.5649568257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5649568257 kJ/mol
Kinetic Energy: 23.42598071694374 kJ/mol
Temperature: 117.39574458384631 K
Total Energy: -2899511.1389761087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.5495948771162975 kJ/mol
Step: 2926 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899534.10351279 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.10351279 kJ/mol
Kinetic Energy: 23.922432124614716 kJ/mol
Temperature: 119.88363541571566 K
Total Energy: -2899510.1810806654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2928 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899533.6457074983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6457074983 kJ/mol
Kinetic Energy: 23.095348477363586 kJ/mol
Temperature: 115.73883132937314 K
Total Energy: -2899510.550359021 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2930 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899532.8758239285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8758239285 kJ/mol
Kinetic Energy: 22.27480687201023 kJ/mol
Temperature: 111.62681169244034 K
Total Energy: -2899510.6010170565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2932 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899531.9093020484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9093020484 kJ/mol
Kinetic Energy: 21.395138442516327 kJ/mol
Temperature: 107.21848695610834 K
Total Energy: -2899510.514163606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2934 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899531.385672618 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.385672618 kJ/mol
Kinetic Energy: 21.316875629127026 kJ/mol
Temperature: 106.8262847528333 K
Total Energy: -2899510.068796989 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2936 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899531.5056821904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5056821904 kJ/mol
Kinetic Energy: 21.555058412253857 kJ/mol
Temperature: 108.01990159688727 K
Total Energy: -2899509.950623778 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2938 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899531.7514578775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7514578775 kJ/mol
Kinetic Energy: 21.979081518948078 kJ/mol
Temperature: 110.1448289983309 K
Total Energy: -2899509.7723763585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2940 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899532.1502724914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1502724914 kJ/mol
Kinetic Energy: 22.761814698576927 kJ/mol
Temperature: 114.06737745183267 K
Total Energy: -2899509.388457793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2942 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899532.9111698917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9111698917 kJ/mol
Kinetic Energy: 23.95362278819084 kJ/mol
Temperature: 120.03994268920091 K
Total Energy: -2899508.9575471035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2944 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899534.3539439193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3539439193 kJ/mol
Kinetic Energy: 24.88291324675083 kJ/mol
Temperature: 124.69694068794028 K
Total Energy: -2899509.4710306725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2946 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899536.1050235727 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1050235727 kJ/mol
Kinetic Energy: 26.469104543328285 kJ/mol
Temperature: 132.64589747075883 K
Total Energy: -2899509.6359190294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2948 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899537.328293013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.328293013 kJ/mol
Kinetic Energy: 27.589568257331848 kJ/mol
Temperature: 138.26093120505584 K
Total Energy: -2899509.7387247556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2950 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899537.470681974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.470681974 kJ/mol
Kinetic Energy: 28.45278112590313 kJ/mol
Temperature: 142.58679139698313 K
Total Energy: -2899509.0179008483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2952 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899536.6850808514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6850808514 kJ/mol
Kinetic Energy: 28.175621211528778 kJ/mol
Temperature: 141.19784657926465 K
Total Energy: -2899508.50945964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2954 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899535.4276935505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4276935505 kJ/mol
Kinetic Energy: 27.237265467643738 kJ/mol
Temperature: 136.49541927989287 K
Total Energy: -2899508.190428083 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2956 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899533.889346762 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.889346762 kJ/mol
Kinetic Energy: 25.971183329820633 kJ/mol
Temperature: 130.15064093016312 K
Total Energy: -2899507.9181634323 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2958 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899531.8654197208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8654197208 kJ/mol
Kinetic Energy: 23.69689717888832 kJ/mol
Temperature: 118.75340128792621 K
Total Energy: -2899508.168522542 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2960 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899529.730118731 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.730118731 kJ/mol
Kinetic Energy: 21.747494503855705 kJ/mol
Temperature: 108.9842658440611 K
Total Energy: -2899507.982624227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2962 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899528.1660893396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1660893396 kJ/mol
Kinetic Energy: 20.564627528190613 kJ/mol
Temperature: 103.05650764133162 K
Total Energy: -2899507.6014618115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2964 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899527.8709184206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8709184206 kJ/mol
Kinetic Energy: 19.717913925647736 kJ/mol
Temperature: 98.813331015309 K
Total Energy: -2899508.153004495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2966 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899529.0728033874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0728033874 kJ/mol
Kinetic Energy: 20.43954086303711 kJ/mol
Temperature: 102.42965481622942 K
Total Energy: -2899508.6332625244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2968 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899531.543307557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.543307557 kJ/mol
Kinetic Energy: 22.981953755021095 kJ/mol
Temperature: 115.17057089997533 K
Total Energy: -2899508.5613538017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2970 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899534.5915166726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5915166726 kJ/mol
Kinetic Energy: 25.928407296538353 kJ/mol
Temperature: 129.93627533590288 K
Total Energy: -2899508.663109376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2972 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899537.696359455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.696359455 kJ/mol
Kinetic Energy: 28.195644736289978 kJ/mol
Temperature: 141.29819143256825 K
Total Energy: -2899509.500714719 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2974 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899540.563973927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.563973927 kJ/mol
Kinetic Energy: 30.330877900123596 kJ/mol
Temperature: 151.9985881483849 K
Total Energy: -2899510.233096027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2976 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899542.8066984746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.8066984746 kJ/mol
Kinetic Energy: 32.43857526779175 kJ/mol
Temperature: 162.56099340366836 K
Total Energy: -2899510.368123207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2978 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899543.9307741304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.9307741304 kJ/mol
Kinetic Energy: 33.14800879359245 kJ/mol
Temperature: 166.11621177426483 K
Total Energy: -2899510.782765337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2980 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899543.6086265612 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.6086265612 kJ/mol
Kinetic Energy: 32.70980143547058 kJ/mol
Temperature: 163.92020215099947 K
Total Energy: -2899510.898825126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2982 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899542.086961684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.086961684 kJ/mol
Kinetic Energy: 30.51753631234169 kJ/mol
Temperature: 152.93399843280181 K
Total Energy: -2899511.5694253715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2984 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899539.8373848707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8373848707 kJ/mol
Kinetic Energy: 27.58455590903759 kJ/mol
Temperature: 138.23581258282064 K
Total Energy: -2899512.2528289617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2986 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899537.5631213663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5631213663 kJ/mol
Kinetic Energy: 25.51738965511322 kJ/mol
Temperature: 127.8765228484734 K
Total Energy: -2899512.045731711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2988 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899536.005361741 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.005361741 kJ/mol
Kinetic Energy: 23.810396119952202 kJ/mol
Temperature: 119.32218399361822 K
Total Energy: -2899512.194965621 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2990 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899535.425297332 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.425297332 kJ/mol
Kinetic Energy: 22.918727606534958 kJ/mol
Temperature: 114.8537226591958 K
Total Energy: -2899512.5065697255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2992 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899535.5332260393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5332260393 kJ/mol
Kinetic Energy: 22.64828733354807 kJ/mol
Temperature: 113.498452303757 K
Total Energy: -2899512.8849387057 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2994 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899536.074518992 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.074518992 kJ/mol
Kinetic Energy: 23.58507251739502 kJ/mol
Temperature: 118.19300898002392 K
Total Energy: -2899512.4894464747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2996 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899536.9485909445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9485909445 kJ/mol
Kinetic Energy: 24.792781107127666 kJ/mol
Temperature: 124.24525715887704 K
Total Energy: -2899512.1558098374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2998 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899537.801486322 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.801486322 kJ/mol
Kinetic Energy: 25.33749664016068 kJ/mol
Temperature: 126.97501632497013 K
Total Energy: -2899512.463989682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3000 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899537.969560886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.969560886 kJ/mol
Kinetic Energy: 25.91948338970542 kJ/mol
Temperature: 129.89155453211208 K
Total Energy: -2899512.050077496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3002 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899537.4818034056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4818034056 kJ/mol
Kinetic Energy: 24.893330089747906 kJ/mol
Temperature: 124.74914311458063 K
Total Energy: -2899512.588473316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3004 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899536.3522659284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3522659284 kJ/mol
Kinetic Energy: 23.471531122922897 kJ/mol
Temperature: 117.62401352552402 K
Total Energy: -2899512.8807348055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3006 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899534.6078473427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6078473427 kJ/mol
Kinetic Energy: 22.42019861191511 kJ/mol
Temperature: 112.35542031586198 K
Total Energy: -2899512.187648731 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3008 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899532.920762249 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.920762249 kJ/mol
Kinetic Energy: 21.03847673535347 kJ/mol
Temperature: 105.4311309780235 K
Total Energy: -2899511.8822855134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3010 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899531.7771093743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7771093743 kJ/mol
Kinetic Energy: 20.403967835009098 kJ/mol
Temperature: 102.25138598885734 K
Total Energy: -2899511.3731415393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3012 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899531.3842275534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3842275534 kJ/mol
Kinetic Energy: 20.750658124685287 kJ/mol
Temperature: 103.98877172259901 K
Total Energy: -2899510.6335694287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3014 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899531.573262207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.573262207 kJ/mol
Kinetic Energy: 21.553223341703415 kJ/mol
Temperature: 108.0107054195218 K
Total Energy: -2899510.0200388655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3016 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899532.38825911 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.38825911 kJ/mol
Kinetic Energy: 22.57726001739502 kJ/mol
Temperature: 113.14250969600319 K
Total Energy: -2899509.8109990926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3018 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899533.8759976556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8759976556 kJ/mol
Kinetic Energy: 24.13257548213005 kJ/mol
Temperature: 120.93673693675545 K
Total Energy: -2899509.7434221734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3020 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899535.4163742946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4163742946 kJ/mol
Kinetic Energy: 25.36770063638687 kJ/mol
Temperature: 127.12637906487953 K
Total Energy: -2899510.048673658 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3022 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899536.3402076173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3402076173 kJ/mol
Kinetic Energy: 26.588115885853767 kJ/mol
Temperature: 133.2423047391895 K
Total Energy: -2899509.7520917314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.16637121928476684 kJ/mol
Step: 3024 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899536.661928021 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.661928021 kJ/mol
Kinetic Energy: 26.935806527733803 kJ/mol
Temperature: 134.98470358607406 K
Total Energy: -2899509.726121493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3026 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899536.168970158 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.168970158 kJ/mol
Kinetic Energy: 26.649569153785706 kJ/mol
Temperature: 133.55026845832475 K
Total Energy: -2899509.519401004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3028 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899534.7943793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7943793 kJ/mol
Kinetic Energy: 26.125617757439613 kJ/mol
Temperature: 130.92456560972187 K
Total Energy: -2899508.6687615425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3030 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899533.026694318 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.026694318 kJ/mol
Kinetic Energy: 23.882780477404594 kJ/mol
Temperature: 119.68492720774547 K
Total Energy: -2899509.1439138404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3032 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899531.3268541265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3268541265 kJ/mol
Kinetic Energy: 22.032654002308846 kJ/mol
Temperature: 110.41329936246784 K
Total Energy: -2899509.294200124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3034 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899551.805554459 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899551.805554459 kJ/mol
Kinetic Energy: 53.3005308508873 kJ/mol
Temperature: 267.10751543598707 K
Total Energy: -2899498.505023608 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3036 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899548.5352977645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899548.5352977645 kJ/mol
Kinetic Energy: 50.529812544584274 kJ/mol
Temperature: 253.22248144185963 K
Total Energy: -2899498.00548522 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3038 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899543.025137606 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.025137606 kJ/mol
Kinetic Energy: 44.5981430336833 kJ/mol
Temperature: 223.49682054972652 K
Total Energy: -2899498.4269945724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3040 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899537.564003922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.564003922 kJ/mol
Kinetic Energy: 39.172130685299635 kJ/mol
Temperature: 196.30518373176753 K
Total Energy: -2899498.3918732367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3042 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899533.038451596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.038451596 kJ/mol
Kinetic Energy: 35.12566959857941 kJ/mol
Temperature: 176.02695854474294 K
Total Energy: -2899497.9127819976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3044 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899529.1769350423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1769350423 kJ/mol
Kinetic Energy: 30.97357776761055 kJ/mol
Temperature: 155.21938092539756 K
Total Energy: -2899498.2033572746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3046 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899525.5258467696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5258467696 kJ/mol
Kinetic Energy: 27.536260306835175 kJ/mol
Temperature: 137.99378650719183 K
Total Energy: -2899497.9895864627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3048 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899522.64344872 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.64344872 kJ/mol
Kinetic Energy: 25.06529138982296 kJ/mol
Temperature: 125.61090105359045 K
Total Energy: -2899497.5781573304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3050 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899521.8153265994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8153265994 kJ/mol
Kinetic Energy: 23.8588145673275 kJ/mol
Temperature: 119.56482568917403 K
Total Energy: -2899497.956512032 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3052 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899523.0762511278 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0762511278 kJ/mol
Kinetic Energy: 25.194442212581635 kJ/mol
Temperature: 126.25812078729426 K
Total Energy: -2899497.881808915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3054 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899524.6785574183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6785574183 kJ/mol
Kinetic Energy: 26.969865262508392 kJ/mol
Temperature: 135.1553837627872 K
Total Energy: -2899497.708692156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3056 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899524.744871938 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.744871938 kJ/mol
Kinetic Energy: 27.27985778450966 kJ/mol
Temperature: 136.70886420723414 K
Total Energy: -2899497.4650141536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3058 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899523.800637226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.800637226 kJ/mol
Kinetic Energy: 26.747397109866142 kJ/mol
Temperature: 134.0405184027752 K
Total Energy: -2899497.053240116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3060 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899523.9426675322 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9426675322 kJ/mol
Kinetic Energy: 26.870931416749954 kJ/mol
Temperature: 134.65959182017048 K
Total Energy: -2899497.0717361155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3062 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899525.4570594947 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4570594947 kJ/mol
Kinetic Energy: 29.306720048189163 kJ/mol
Temperature: 146.866176615566 K
Total Energy: -2899496.1503394465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3064 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899527.1215432 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1215432 kJ/mol
Kinetic Energy: 30.88755026459694 kJ/mol
Temperature: 154.78826715931874 K
Total Energy: -2899496.2339929356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3066 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899528.1574048093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1574048093 kJ/mol
Kinetic Energy: 32.196423411369324 kJ/mol
Temperature: 161.3474861515895 K
Total Energy: -2899495.960981398 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3068 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899528.2618459985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2618459985 kJ/mol
Kinetic Energy: 32.54880694672465 kJ/mol
Temperature: 163.11340272140063 K
Total Energy: -2899495.7130390517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3070 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899528.3596043508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3596043508 kJ/mol
Kinetic Energy: 32.30077828466892 kJ/mol
Temperature: 161.8704447504198 K
Total Energy: -2899496.058826066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3072 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899529.570189787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.570189787 kJ/mol
Kinetic Energy: 32.877710044384 kJ/mol
Temperature: 164.76165064374803 K
Total Energy: -2899496.6924797427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3074 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899531.368979111 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.368979111 kJ/mol
Kinetic Energy: 33.902040123939514 kJ/mol
Temperature: 169.8949252691332 K
Total Energy: -2899497.466938987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3076 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899532.002658437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.002658437 kJ/mol
Kinetic Energy: 34.59497178718448 kJ/mol
Temperature: 173.36744706172257 K
Total Energy: -2899497.40768665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3078 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899530.7921118992 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7921118992 kJ/mol
Kinetic Energy: 33.26904404908419 kJ/mol
Temperature: 166.7227615751477 K
Total Energy: -2899497.52306785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3080 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899529.1117205312 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1117205312 kJ/mol
Kinetic Energy: 31.647215127944946 kJ/mol
Temperature: 158.59521224923853 K
Total Energy: -2899497.4645054033 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3082 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899528.893265861 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.893265861 kJ/mol
Kinetic Energy: 31.030449405312538 kJ/mol
Temperature: 155.50438450046235 K
Total Energy: -2899497.862816456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3084 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899530.4585657474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4585657474 kJ/mol
Kinetic Energy: 32.610734559595585 kJ/mol
Temperature: 163.42374354815735 K
Total Energy: -2899497.847831188 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3086 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899532.676424287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.676424287 kJ/mol
Kinetic Energy: 33.87623433768749 kJ/mol
Temperature: 169.76560349053904 K
Total Energy: -2899498.800189949 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3088 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899534.338311249 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.338311249 kJ/mol
Kinetic Energy: 35.3596296235919 kJ/mol
Temperature: 177.19941367783073 K
Total Energy: -2899498.9786816253 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3090 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899535.574238282 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.574238282 kJ/mol
Kinetic Energy: 35.893971651792526 kJ/mol
Temperature: 179.87718759991392 K
Total Energy: -2899499.6802666304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3092 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899537.363740294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.363740294 kJ/mol
Kinetic Energy: 36.923930168151855 kJ/mol
Temperature: 185.0386682815326 K
Total Energy: -2899500.4398101256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3094 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899539.26066252 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.26066252 kJ/mol
Kinetic Energy: 38.12742358446121 kJ/mol
Temperature: 191.06979275894687 K
Total Energy: -2899501.1332389354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3096 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899539.6676145173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.6676145173 kJ/mol
Kinetic Energy: 39.758072555065155 kJ/mol
Temperature: 199.24154242321907 K
Total Energy: -2899499.909541962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3098 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899537.437717709 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.437717709 kJ/mol
Kinetic Energy: 37.134960532188416 kJ/mol
Temperature: 186.09621490104098 K
Total Energy: -2899500.302757177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3100 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899533.5226165005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5226165005 kJ/mol
Kinetic Energy: 33.50700470805168 kJ/mol
Temperature: 167.91526527771185 K
Total Energy: -2899500.0156117924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3102 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899529.8496627444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8496627444 kJ/mol
Kinetic Energy: 29.91540825366974 kJ/mol
Temperature: 149.91652511389432 K
Total Energy: -2899499.934254491 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3104 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899527.3095177347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3095177347 kJ/mol
Kinetic Energy: 28.14824026823044 kJ/mol
Temperature: 141.06063114035703 K
Total Energy: -2899499.1612774665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.7014176080810806 kJ/mol
Step: 3106 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899525.6706894785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6706894785 kJ/mol
Kinetic Energy: 27.264480531215668 kJ/mol
Temperature: 136.63180343774425 K
Total Energy: -2899498.4062089473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3108 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899524.4434963847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4434963847 kJ/mol
Kinetic Energy: 26.38030968606472 kJ/mol
Temperature: 132.20091552914334 K
Total Energy: -2899498.0631866986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3110 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899524.0506508877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0506508877 kJ/mol
Kinetic Energy: 25.683539628982544 kJ/mol
Temperature: 128.709158208788 K
Total Energy: -2899498.3671112587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3112 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899525.3967822203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3967822203 kJ/mol
Kinetic Energy: 27.393673345446587 kJ/mol
Temperature: 137.27923360533384 K
Total Energy: -2899498.003108875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3114 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899528.326217038 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.326217038 kJ/mol
Kinetic Energy: 30.174636483192444 kJ/mol
Temperature: 151.21560801632148 K
Total Energy: -2899498.151580555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3116 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899530.9730934678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9730934678 kJ/mol
Kinetic Energy: 32.824485436081886 kJ/mol
Temperature: 164.4949236026346 K
Total Energy: -2899498.1486080317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3118 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899531.639320267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.639320267 kJ/mol
Kinetic Energy: 33.90454661846161 kJ/mol
Temperature: 169.9074861857613 K
Total Energy: -2899497.7347736484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3120 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899530.680267944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.680267944 kJ/mol
Kinetic Energy: 33.10565965436399 kJ/mol
Temperature: 165.90398549472152 K
Total Energy: -2899497.5746082896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3122 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899529.5227297824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5227297824 kJ/mol
Kinetic Energy: 32.28070509433746 kJ/mol
Temperature: 161.76985100565375 K
Total Energy: -2899497.242024688 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3124 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899529.0700397547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0700397547 kJ/mol
Kinetic Energy: 31.479282528162003 kJ/mol
Temperature: 157.75364352989095 K
Total Energy: -2899497.5907572266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3126 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899528.689573857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.689573857 kJ/mol
Kinetic Energy: 30.459501896053553 kJ/mol
Temperature: 152.64316776944747 K
Total Energy: -2899498.230071961 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3128 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899527.7696394417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7696394417 kJ/mol
Kinetic Energy: 29.472354978322983 kJ/mol
Temperature: 147.6962309124215 K
Total Energy: -2899498.2972844634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3130 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899526.688695294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.688695294 kJ/mol
Kinetic Energy: 29.31221640110016 kJ/mol
Temperature: 146.89372075343064 K
Total Energy: -2899497.3764788928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3132 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899526.707473446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.707473446 kJ/mol
Kinetic Energy: 28.87897628545761 kJ/mol
Temperature: 144.7226037114593 K
Total Energy: -2899497.8284971607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3134 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899528.6252039117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6252039117 kJ/mol
Kinetic Energy: 30.483620792627335 kJ/mol
Temperature: 152.7640359566125 K
Total Energy: -2899498.141583119 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3136 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899531.072308465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.072308465 kJ/mol
Kinetic Energy: 33.16793963313103 kJ/mol
Temperature: 166.21609214965162 K
Total Energy: -2899497.904368832 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3138 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899531.9186736154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9186736154 kJ/mol
Kinetic Energy: 33.72751462459564 kJ/mol
Temperature: 169.0203172349209 K
Total Energy: -2899498.191158991 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3140 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899531.2847003723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2847003723 kJ/mol
Kinetic Energy: 33.2038696706295 kJ/mol
Temperature: 166.39615007576475 K
Total Energy: -2899498.0808307016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3142 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899530.648419501 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.648419501 kJ/mol
Kinetic Energy: 32.32562145590782 kJ/mol
Temperature: 161.99494253007117 K
Total Energy: -2899498.322798045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3144 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899530.660405459 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.660405459 kJ/mol
Kinetic Energy: 32.81991109251976 kJ/mol
Temperature: 164.47199997459327 K
Total Energy: -2899497.8404943664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3146 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899530.5716210576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5716210576 kJ/mol
Kinetic Energy: 32.8746332526207 kJ/mol
Temperature: 164.74623176910848 K
Total Energy: -2899497.696987805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3148 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899529.5201855674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5201855674 kJ/mol
Kinetic Energy: 32.341977924108505 kJ/mol
Temperature: 162.0769104863494 K
Total Energy: -2899497.1782076433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3150 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899527.627416488 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.627416488 kJ/mol
Kinetic Energy: 31.192616999149323 kJ/mol
Temperature: 156.31706276806077 K
Total Energy: -2899496.4347994886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3152 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899526.4517123774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4517123774 kJ/mol
Kinetic Energy: 30.006829380989075 kJ/mol
Temperature: 150.3746682090342 K
Total Energy: -2899496.4448829964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3154 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899527.1588071785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1588071785 kJ/mol
Kinetic Energy: 30.56455820798874 kJ/mol
Temperature: 153.1696415214703 K
Total Energy: -2899496.5942489705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3156 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899528.748621619 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.748621619 kJ/mol
Kinetic Energy: 31.734305113554 kJ/mol
Temperature: 159.03165048548178 K
Total Energy: -2899497.0143165053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3158 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899529.0290966174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0290966174 kJ/mol
Kinetic Energy: 32.24177533388138 kJ/mol
Temperature: 161.57476042351615 K
Total Energy: -2899496.7873212835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3160 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899527.297341773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.297341773 kJ/mol
Kinetic Energy: 31.069743812084198 kJ/mol
Temperature: 155.70130245223044 K
Total Energy: -2899496.2275979607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3162 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899524.7548125708 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7548125708 kJ/mol
Kinetic Energy: 29.050094038248062 kJ/mol
Temperature: 145.58013434136456 K
Total Energy: -2899495.7047185325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3164 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899523.3337633205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3337633205 kJ/mol
Kinetic Energy: 27.199692398309708 kJ/mol
Temperature: 136.3071275492684 K
Total Energy: -2899496.134070922 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3166 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899523.151425973 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.151425973 kJ/mol
Kinetic Energy: 28.00880065560341 kJ/mol
Temperature: 140.3618506988196 K
Total Energy: -2899495.1426253174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3168 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899522.93239295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.93239295 kJ/mol
Kinetic Energy: 27.45341147482395 kJ/mol
Temperature: 137.57860216808646 K
Total Energy: -2899495.4789814753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3170 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899522.40602283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.40602283 kJ/mol
Kinetic Energy: 26.65296059846878 kJ/mol
Temperature: 133.56726416828437 K
Total Energy: -2899495.7530622315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3172 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899522.6449690503 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6449690503 kJ/mol
Kinetic Energy: 27.27400243282318 kJ/mol
Temperature: 136.67952100152846 K
Total Energy: -2899495.3709666175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3174 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899525.5327332583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5327332583 kJ/mol
Kinetic Energy: 30.18538923561573 kJ/mol
Temperature: 151.26949380203564 K
Total Energy: -2899495.3473440227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3176 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899530.3750988254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3750988254 kJ/mol
Kinetic Energy: 35.860941868275404 kJ/mol
Temperature: 179.71166385615743 K
Total Energy: -2899494.514156957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3178 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899534.268958985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.268958985 kJ/mol
Kinetic Energy: 40.16764086484909 kJ/mol
Temperature: 201.29403180524335 K
Total Energy: -2899494.10131812 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3180 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899535.278159551 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.278159551 kJ/mol
Kinetic Energy: 42.696160554885864 kJ/mol
Temperature: 213.96532421743612 K
Total Energy: -2899492.581998996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3182 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899534.2476202594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2476202594 kJ/mol
Kinetic Energy: 42.95379960536957 kJ/mol
Temperature: 215.25644319046307 K
Total Energy: -2899491.293820654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3184 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899533.36579576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.36579576 kJ/mol
Kinetic Energy: 41.838727712631226 kJ/mol
Temperature: 209.66842974956347 K
Total Energy: -2899491.5270680473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3186 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899533.177813323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.177813323 kJ/mol
Kinetic Energy: 42.26890283823013 kJ/mol
Temperature: 211.824187059421 K
Total Energy: -2899490.908910485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3188 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899532.227636082 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.227636082 kJ/mol
Kinetic Energy: 41.219280898571014 kJ/mol
Temperature: 206.56416611828286 K
Total Energy: -2899491.0083551835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3190 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899529.299867668 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.299867668 kJ/mol
Kinetic Energy: 37.94943654537201 kJ/mol
Temperature: 190.17783774401602 K
Total Energy: -2899491.350431123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3192 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899524.913429378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.913429378 kJ/mol
Kinetic Energy: 34.33860719203949 kJ/mol
Temperature: 172.08271482806995 K
Total Energy: -2899490.574822186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.9232477939167164 kJ/mol
Step: 3194 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899521.6618921966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6618921966 kJ/mol
Kinetic Energy: 31.90044605731964 kJ/mol
Temperature: 159.86424059280324 K
Total Energy: -2899489.7614461393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3196 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899520.948404901 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.948404901 kJ/mol
Kinetic Energy: 30.725967913866043 kJ/mol
Temperature: 153.9785217486627 K
Total Energy: -2899490.2224369873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3198 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899521.4567253897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4567253897 kJ/mol
Kinetic Energy: 32.069388687610626 kJ/mol
Temperature: 160.7108709266453 K
Total Energy: -2899489.387336702 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3200 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899520.6715729902 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6715729902 kJ/mol
Kinetic Energy: 31.047411620616913 kJ/mol
Temperature: 155.58938806635396 K
Total Energy: -2899489.6241613696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3202 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899518.603607233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.603607233 kJ/mol
Kinetic Energy: 28.773011282086372 kJ/mol
Temperature: 144.19157619031057 K
Total Energy: -2899489.830595951 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3204 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899517.114186049 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.114186049 kJ/mol
Kinetic Energy: 27.62569497525692 kJ/mol
Temperature: 138.44197476525636 K
Total Energy: -2899489.4884910737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3206 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899517.263739429 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.263739429 kJ/mol
Kinetic Energy: 27.591338995844126 kJ/mol
Temperature: 138.26980499218234 K
Total Energy: -2899489.672400433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3208 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899518.478252236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.478252236 kJ/mol
Kinetic Energy: 28.52090566419065 kJ/mol
Temperature: 142.92818717431808 K
Total Energy: -2899489.9573465716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3210 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899519.664519144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.664519144 kJ/mol
Kinetic Energy: 29.231766629964113 kJ/mol
Temperature: 146.4905589435481 K
Total Energy: -2899490.4327525143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3212 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899520.787921558 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.787921558 kJ/mol
Kinetic Energy: 29.77339895069599 kJ/mol
Temperature: 149.20486705945146 K
Total Energy: -2899491.0145226074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3214 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899523.1857870575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1857870575 kJ/mol
Kinetic Energy: 32.6727159768343 kJ/mol
Temperature: 163.73435400733175 K
Total Energy: -2899490.5130710807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3216 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899527.6897525056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6897525056 kJ/mol
Kinetic Energy: 38.27867824584246 kJ/mol
Temperature: 191.82778252292655 K
Total Energy: -2899489.41107426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3218 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899532.685549685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.685549685 kJ/mol
Kinetic Energy: 42.79617017507553 kJ/mol
Temperature: 214.46650724023362 K
Total Energy: -2899489.8893795097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3220 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899535.8720266414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8720266414 kJ/mol
Kinetic Energy: 45.69021317362785 kJ/mol
Temperature: 228.9695641998503 K
Total Energy: -2899490.1818134678 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3222 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899536.578415689 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.578415689 kJ/mol
Kinetic Energy: 46.56370109319687 kJ/mol
Temperature: 233.34691624934766 K
Total Energy: -2899490.014714596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3224 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899536.0451951646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0451951646 kJ/mol
Kinetic Energy: 46.524838387966156 kJ/mol
Temperature: 233.15216170428812 K
Total Energy: -2899489.5203567767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3226 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899535.5059001157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5059001157 kJ/mol
Kinetic Energy: 46.06293427944183 kJ/mol
Temperature: 230.83739941528265 K
Total Energy: -2899489.4429658363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3228 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899534.440384248 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.440384248 kJ/mol
Kinetic Energy: 45.26308140158653 kJ/mol
Temperature: 226.8290581941427 K
Total Energy: -2899489.177302846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3230 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899532.1179191764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1179191764 kJ/mol
Kinetic Energy: 42.463143810629845 kJ/mol
Temperature: 212.79759619260028 K
Total Energy: -2899489.6547753657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3232 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899528.8946721386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8946721386 kJ/mol
Kinetic Energy: 39.08805704116821 kJ/mol
Temperature: 195.88386143273794 K
Total Energy: -2899489.8066150974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3234 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899525.7401335966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7401335966 kJ/mol
Kinetic Energy: 35.89828224480152 kJ/mol
Temperature: 179.89878948211486 K
Total Energy: -2899489.841851352 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3236 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899523.9612313034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9612313034 kJ/mol
Kinetic Energy: 34.43223583698273 kJ/mol
Temperature: 172.55192056251923 K
Total Energy: -2899489.5289954664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3238 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899523.455486707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.455486707 kJ/mol
Kinetic Energy: 34.153929233551025 kJ/mol
Temperature: 171.1572292867412 K
Total Energy: -2899489.3015574734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3240 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899523.001645813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.001645813 kJ/mol
Kinetic Energy: 34.43269361555576 kJ/mol
Temperature: 172.5542146503137 K
Total Energy: -2899488.5689521977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3242 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899521.598647596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.598647596 kJ/mol
Kinetic Energy: 32.70032146573067 kJ/mol
Temperature: 163.8726947224014 K
Total Energy: -2899488.89832613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3244 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899519.82254259 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.82254259 kJ/mol
Kinetic Energy: 31.08559411764145 kJ/mol
Temperature: 155.78073385129366 K
Total Energy: -2899488.7369484724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3246 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899518.6272481284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6272481284 kJ/mol
Kinetic Energy: 30.272635266184807 kJ/mol
Temperature: 151.70671403389701 K
Total Energy: -2899488.354612862 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3248 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899518.1981462818 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.1981462818 kJ/mol
Kinetic Energy: 28.881346598267555 kJ/mol
Temperature: 144.7344821741193 K
Total Energy: -2899489.3167996835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3250 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899518.267038963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.267038963 kJ/mol
Kinetic Energy: 28.725494503974915 kJ/mol
Temperature: 143.95345307333108 K
Total Energy: -2899489.541544459 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3252 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899518.3288524533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.3288524533 kJ/mol
Kinetic Energy: 28.59511075913906 kJ/mol
Temperature: 143.30005473788535 K
Total Energy: -2899489.733741694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3254 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899518.7294026315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.7294026315 kJ/mol
Kinetic Energy: 29.21730849146843 kJ/mol
Temperature: 146.41810417828106 K
Total Energy: -2899489.51209414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3256 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899520.201759174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.201759174 kJ/mol
Kinetic Energy: 31.333487823605537 kJ/mol
Temperature: 157.0230155103174 K
Total Energy: -2899488.8682713504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3258 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899522.8378394675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8378394675 kJ/mol
Kinetic Energy: 34.59576490521431 kJ/mol
Temperature: 173.37142165227567 K
Total Energy: -2899488.2420745622 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3260 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899525.5460127494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5460127494 kJ/mol
Kinetic Energy: 38.42172138392925 kJ/mol
Temperature: 192.54462148502657 K
Total Energy: -2899487.1242913655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3262 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899526.721334009 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.721334009 kJ/mol
Kinetic Energy: 39.54090489447117 kJ/mol
Temperature: 198.15323967410416 K
Total Energy: -2899487.1804291145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.22217736770964402 kJ/mol
Step: 3264 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899526.723155936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.723155936 kJ/mol
Kinetic Energy: 40.38494451344013 kJ/mol
Temperature: 202.38301603755258 K
Total Energy: -2899486.338211423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3266 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899526.666907252 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.666907252 kJ/mol
Kinetic Energy: 39.82350927591324 kJ/mol
Temperature: 199.56946861166378 K
Total Energy: -2899486.843397976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3268 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899527.1484667086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1484667086 kJ/mol
Kinetic Energy: 40.128053188323975 kJ/mol
Temperature: 201.09564417664564 K
Total Energy: -2899487.0204135203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3270 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899527.515047085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.515047085 kJ/mol
Kinetic Energy: 40.94764403998852 kJ/mol
Temperature: 205.20289925586098 K
Total Energy: -2899486.567403045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3272 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899527.2637895714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2637895714 kJ/mol
Kinetic Energy: 40.463167905807495 kJ/mol
Temperature: 202.77502068836316 K
Total Energy: -2899486.8006216655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3274 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899526.3608986717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3608986717 kJ/mol
Kinetic Energy: 39.56630736589432 kJ/mol
Temperature: 198.28054030168613 K
Total Energy: -2899486.794591306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3276 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899526.108883722 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.108883722 kJ/mol
Kinetic Energy: 38.98063597455621 kJ/mol
Temperature: 195.34553707179512 K
Total Energy: -2899487.1282477477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3278 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899527.211051252 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.211051252 kJ/mol
Kinetic Energy: 39.86327013373375 kJ/mol
Temperature: 199.76872411202177 K
Total Energy: -2899487.3477811185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3280 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899528.3300124966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3300124966 kJ/mol
Kinetic Energy: 41.09751886129379 kJ/mol
Temperature: 205.9539741608607 K
Total Energy: -2899487.2324936353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3282 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899527.7166499575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7166499575 kJ/mol
Kinetic Energy: 40.629636853933334 kJ/mol
Temperature: 203.60925453972067 K
Total Energy: -2899487.0870131035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3284 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899525.451212222 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.451212222 kJ/mol
Kinetic Energy: 38.080693423748016 kJ/mol
Temperature: 190.83561165559266 K
Total Energy: -2899487.3705187985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3286 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899523.2040469516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2040469516 kJ/mol
Kinetic Energy: 36.037960678339005 kJ/mol
Temperature: 180.5987667383745 K
Total Energy: -2899487.1660862733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3288 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899522.01528191 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.01528191 kJ/mol
Kinetic Energy: 34.169390112161636 kJ/mol
Temperature: 171.23470913180486 K
Total Energy: -2899487.845891798 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3290 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899521.5717583885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5717583885 kJ/mol
Kinetic Energy: 33.264354050159454 kJ/mol
Temperature: 166.69925835782163 K
Total Energy: -2899488.3074043384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3292 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899521.15321933 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.15321933 kJ/mol
Kinetic Energy: 32.061861515045166 kJ/mol
Temperature: 160.6731496445094 K
Total Energy: -2899489.091357815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3294 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899520.3328612056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3328612056 kJ/mol
Kinetic Energy: 31.80266582965851 kJ/mol
Temperature: 159.37422983207748 K
Total Energy: -2899488.530195376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3296 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899520.13738778 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.13738778 kJ/mol
Kinetic Energy: 31.09598398208618 kJ/mol
Temperature: 155.8328010790163 K
Total Energy: -2899489.041403798 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3298 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899521.8080328386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8080328386 kJ/mol
Kinetic Energy: 33.454816460609436 kJ/mol
Temperature: 167.6537318016522 K
Total Energy: -2899488.353216378 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3300 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899525.056011837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.056011837 kJ/mol
Kinetic Energy: 37.24448412656784 kJ/mol
Temperature: 186.64507576057255 K
Total Energy: -2899487.8115277104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.0672943005781202 kJ/mol
Step: 3302 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899527.629922055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.629922055 kJ/mol
Kinetic Energy: 39.77337729930878 kJ/mol
Temperature: 199.3182398246152 K
Total Energy: -2899487.856544756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3304 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899528.4656755566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4656755566 kJ/mol
Kinetic Energy: 41.16790443658829 kJ/mol
Temperature: 206.3067007817651 K
Total Energy: -2899487.29777112 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3306 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899528.562708773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.562708773 kJ/mol
Kinetic Energy: 41.30283397436142 kJ/mol
Temperature: 206.98287966813183 K
Total Energy: -2899487.259874799 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3308 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899529.217259366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.217259366 kJ/mol
Kinetic Energy: 41.922326505184174 kJ/mol
Temperature: 210.08737240202478 K
Total Energy: -2899487.294932861 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3310 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899530.151920221 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.151920221 kJ/mol
Kinetic Energy: 42.98012578487396 kJ/mol
Temperature: 215.3883728408077 K
Total Energy: -2899487.171794436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3312 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899530.071726493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.071726493 kJ/mol
Kinetic Energy: 43.303200125694275 kJ/mol
Temperature: 217.00741083348834 K
Total Energy: -2899486.7685263674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3314 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899528.3104031165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3104031165 kJ/mol
Kinetic Energy: 41.49663972854614 kJ/mol
Temperature: 207.95410777132466 K
Total Energy: -2899486.813763388 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3316 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899525.6961424127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6961424127 kJ/mol
Kinetic Energy: 39.42827242612839 kJ/mol
Temperature: 197.58879916485992 K
Total Energy: -2899486.2678699866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3318 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899523.697557902 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.697557902 kJ/mol
Kinetic Energy: 36.88402286171913 kJ/mol
Temperature: 184.83867887619613 K
Total Energy: -2899486.8135350402 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3320 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899523.021914356 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.021914356 kJ/mol
Kinetic Energy: 35.36614279448986 kJ/mol
Temperature: 177.23205344460965 K
Total Energy: -2899487.6557715614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3322 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899522.3895406397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3895406397 kJ/mol
Kinetic Energy: 34.49378478527069 kJ/mol
Temperature: 172.8603637692274 K
Total Energy: -2899487.8957558544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3324 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899520.9470343194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9470343194 kJ/mol
Kinetic Energy: 32.62601280212402 kJ/mol
Temperature: 163.50030814023273 K
Total Energy: -2899488.3210215173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3326 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899519.241320677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.241320677 kJ/mol
Kinetic Energy: 31.50328689813614 kJ/mol
Temperature: 157.87393778439537 K
Total Energy: -2899487.738033779 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3328 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899518.8108485797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8108485797 kJ/mol
Kinetic Energy: 31.019458174705505 kJ/mol
Temperature: 155.4493036175488 K
Total Energy: -2899487.791390405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3330 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899520.236488028 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.236488028 kJ/mol
Kinetic Energy: 32.62447717785835 kJ/mol
Temperature: 163.4926125924455 K
Total Energy: -2899487.61201085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3332 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899522.2446724204 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2446724204 kJ/mol
Kinetic Energy: 34.10227048397064 kJ/mol
Temperature: 170.89834930879974 K
Total Energy: -2899488.1424019365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3334 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899523.8077105707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8077105707 kJ/mol
Kinetic Energy: 36.014941960573196 kJ/mol
Temperature: 180.48341193021795 K
Total Energy: -2899487.79276861 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3336 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899524.817598996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.817598996 kJ/mol
Kinetic Energy: 36.9737144485116 kJ/mol
Temperature: 185.28815464165652 K
Total Energy: -2899487.8438845477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3338 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899526.195787068 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.195787068 kJ/mol
Kinetic Energy: 38.623173236846924 kJ/mol
Temperature: 193.55416685078197 K
Total Energy: -2899487.572613831 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3340 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899528.653028018 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.653028018 kJ/mol
Kinetic Energy: 40.73232567310333 kJ/mol
Temperature: 204.12386396130952 K
Total Energy: -2899487.9207023447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3342 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899530.2823088407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2823088407 kJ/mol
Kinetic Energy: 43.39738002419472 kJ/mol
Temperature: 217.47937909141888 K
Total Energy: -2899486.8849288165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3344 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899529.6606757445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6606757445 kJ/mol
Kinetic Energy: 42.47301471233368 kJ/mol
Temperature: 212.84706271736343 K
Total Energy: -2899487.187661032 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3346 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899527.511999696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.511999696 kJ/mol
Kinetic Energy: 40.189423590898514 kJ/mol
Temperature: 201.4031926286273 K
Total Energy: -2899487.322576105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3348 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899525.388545156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.388545156 kJ/mol
Kinetic Energy: 38.83888052403927 kJ/mol
Temperature: 194.63515116038616 K
Total Energy: -2899486.549664632 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3350 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899523.8232305828 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8232305828 kJ/mol
Kinetic Energy: 35.993102222681046 kJ/mol
Temperature: 180.37396540064276 K
Total Energy: -2899487.83012836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.505205241451794 kJ/mol
Step: 3352 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899522.33034904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.33034904 kJ/mol
Kinetic Energy: 34.93962913751602 kJ/mol
Temperature: 175.0946450286876 K
Total Energy: -2899487.3907199027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3354 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899520.633389046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.633389046 kJ/mol
Kinetic Energy: 32.66701066493988 kJ/mol
Temperature: 163.70576270325697 K
Total Energy: -2899487.966378381 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3356 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899519.182401453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.182401453 kJ/mol
Kinetic Energy: 30.486797749996185 kJ/mol
Temperature: 152.77995679597177 K
Total Energy: -2899488.695603703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3358 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899519.1920115305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1920115305 kJ/mol
Kinetic Energy: 30.091668911278248 kJ/mol
Temperature: 150.79982863022576 K
Total Energy: -2899489.1003426192 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3360 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899520.807795258 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.807795258 kJ/mol
Kinetic Energy: 31.91422390937805 kJ/mol
Temperature: 159.9332862059072 K
Total Energy: -2899488.8935713484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3362 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899523.682933305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.682933305 kJ/mol
Kinetic Energy: 35.46584299206734 kJ/mol
Temperature: 177.73168584297915 K
Total Energy: -2899488.217090313 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3364 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899526.33250597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.33250597 kJ/mol
Kinetic Energy: 38.94669550657272 kJ/mol
Temperature: 195.17544957114404 K
Total Energy: -2899487.385810463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3366 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899527.982882215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.982882215 kJ/mol
Kinetic Energy: 41.031775295734406 kJ/mol
Temperature: 205.6245102667468 K
Total Energy: -2899486.9511069194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3368 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899529.3233476686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3233476686 kJ/mol
Kinetic Energy: 42.55140945315361 kJ/mol
Temperature: 213.23992605492083 K
Total Energy: -2899486.7719382155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3370 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899530.842108378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.842108378 kJ/mol
Kinetic Energy: 43.365154802799225 kJ/mol
Temperature: 217.31788728854352 K
Total Energy: -2899487.4769535754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3372 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899532.341682905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.341682905 kJ/mol
Kinetic Energy: 44.519985258579254 kJ/mol
Temperature: 223.10514472986554 K
Total Energy: -2899487.8216976463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3374 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899532.885261754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.885261754 kJ/mol
Kinetic Energy: 44.75545388460159 kJ/mol
Temperature: 224.2851599877981 K
Total Energy: -2899488.1298078694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3376 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899531.984431817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.984431817 kJ/mol
Kinetic Energy: 43.437118949368596 kJ/mol
Temperature: 217.67852467964926 K
Total Energy: -2899488.547312868 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 2.6634353810063462 kJ/mol
Step: 3378 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899530.2810191032 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2810191032 kJ/mol
Kinetic Energy: 42.88173684477806 kJ/mol
Temperature: 214.89531161016222 K
Total Energy: -2899487.3992822585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3380 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899528.4424246238 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4424246238 kJ/mol
Kinetic Energy: 41.134599566459656 kJ/mol
Temperature: 206.13979848323333 K
Total Energy: -2899487.3078250573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3382 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899526.38736793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.38736793 kJ/mol
Kinetic Energy: 39.35980260372162 kJ/mol
Temperature: 197.2456730486008 K
Total Energy: -2899487.027565326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3384 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899523.8054729244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8054729244 kJ/mol
Kinetic Energy: 37.48833990097046 kJ/mol
Temperature: 187.86712193882965 K
Total Energy: -2899486.3171330234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3386 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899520.753022389 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.753022389 kJ/mol
Kinetic Energy: 34.886760234832764 kJ/mol
Temperature: 174.82970055226093 K
Total Energy: -2899485.866262154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3388 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899517.5464014537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.5464014537 kJ/mol
Kinetic Energy: 31.751114010810852 kJ/mol
Temperature: 159.11588572126314 K
Total Energy: -2899485.795287443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3390 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899514.937328423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.937328423 kJ/mol
Kinetic Energy: 28.668831557501107 kJ/mol
Temperature: 143.66949532266173 K
Total Energy: -2899486.2684968654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3392 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899513.7344778604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.7344778604 kJ/mol
Kinetic Energy: 27.282787263393402 kJ/mol
Temperature: 136.7235448457506 K
Total Energy: -2899486.451690597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3394 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899513.56305221 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.56305221 kJ/mol
Kinetic Energy: 27.107328176498413 kJ/mol
Temperature: 135.84425827931284 K
Total Energy: -2899486.4557240335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3396 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899513.789674525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.789674525 kJ/mol
Kinetic Energy: 27.98364995419979 kJ/mol
Temperature: 140.23581177845338 K
Total Energy: -2899485.806024571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3398 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899514.786141146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.786141146 kJ/mol
Kinetic Energy: 29.830768302083015 kJ/mol
Temperature: 149.49236485105942 K
Total Energy: -2899484.955372844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3400 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899517.7191218883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.7191218883 kJ/mol
Kinetic Energy: 33.44295720756054 kJ/mol
Temperature: 167.5943009561006 K
Total Energy: -2899484.2761646807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3402 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899522.412854354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.412854354 kJ/mol
Kinetic Energy: 37.77148184925318 kJ/mol
Temperature: 189.28604481096917 K
Total Energy: -2899484.6413725046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3404 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899527.2376465593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2376465593 kJ/mol
Kinetic Energy: 41.91652497649193 kJ/mol
Temperature: 210.05829892208044 K
Total Energy: -2899485.3211215828 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3406 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899530.9727418525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9727418525 kJ/mol
Kinetic Energy: 46.47888481616974 kJ/mol
Temperature: 232.9218723583473 K
Total Energy: -2899484.4938570363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3408 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899533.314905716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.314905716 kJ/mol
Kinetic Energy: 47.76643268764019 kJ/mol
Temperature: 239.37422297218063 K
Total Energy: -2899485.5484730285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3410 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899534.8339325245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8339325245 kJ/mol
Kinetic Energy: 48.42815837264061 kJ/mol
Temperature: 242.69036074414987 K
Total Energy: -2899486.405774152 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3412 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899535.931363912 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.931363912 kJ/mol
Kinetic Energy: 49.87949201464653 kJ/mol
Temperature: 249.9634988723494 K
Total Energy: -2899486.051871897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3414 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899536.4372616075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4372616075 kJ/mol
Kinetic Energy: 50.61545917391777 kJ/mol
Temperature: 253.6516865173351 K
Total Energy: -2899485.8218024336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3416 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899535.5577595253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5577595253 kJ/mol
Kinetic Energy: 48.84934318065643 kJ/mol
Temperature: 244.80106444282825 K
Total Energy: -2899486.7084163446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3418 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899533.442016884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.442016884 kJ/mol
Kinetic Energy: 46.32725843787193 kJ/mol
Temperature: 232.1620197914941 K
Total Energy: -2899487.1147584463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3420 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899531.5214572093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5214572093 kJ/mol
Kinetic Energy: 44.05138713121414 kJ/mol
Temperature: 220.75683638208164 K
Total Energy: -2899487.470070078 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3422 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899530.614037289 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.614037289 kJ/mol
Kinetic Energy: 42.39288465306163 kJ/mol
Temperature: 212.44550309493164 K
Total Energy: -2899488.2211526358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.2137966149401688 kJ/mol
Step: 3424 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899529.4573064805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4573064805 kJ/mol
Kinetic Energy: 41.765990771353245 kJ/mol
Temperature: 209.30391961514235 K
Total Energy: -2899487.691315709 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3426 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899527.0624512816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0624512816 kJ/mol
Kinetic Energy: 39.55933678150177 kJ/mol
Temperature: 198.245608276648 K
Total Energy: -2899487.5031145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3428 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899523.7109992392 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7109992392 kJ/mol
Kinetic Energy: 36.21117918565869 kJ/mol
Temperature: 181.46682498055472 K
Total Energy: -2899487.4998200536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3430 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899520.486431379 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.486431379 kJ/mol
Kinetic Energy: 32.406344421207905 kJ/mol
Temperature: 162.3994734110159 K
Total Energy: -2899488.0800869577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3432 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899517.893047253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.893047253 kJ/mol
Kinetic Energy: 30.258078411221504 kJ/mol
Temperature: 151.63376456604485 K
Total Energy: -2899487.634968842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3434 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899515.4271508334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.4271508334 kJ/mol
Kinetic Energy: 27.672253102064133 kJ/mol
Temperature: 138.67529374681808 K
Total Energy: -2899487.7548977314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3436 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899512.055059151 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.055059151 kJ/mol
Kinetic Energy: 24.617991104722023 kJ/mol
Temperature: 123.36932360774159 K
Total Energy: -2899487.437068046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3438 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899508.5013987534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.5013987534 kJ/mol
Kinetic Energy: 20.343352288007736 kJ/mol
Temperature: 101.9476203809383 K
Total Energy: -2899488.1580464654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3440 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899506.6317810277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.6317810277 kJ/mol
Kinetic Energy: 18.15996204316616 kJ/mol
Temperature: 91.0058917674212 K
Total Energy: -2899488.4718189845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3442 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899507.6956366105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.6956366105 kJ/mol
Kinetic Energy: 19.461039394140244 kJ/mol
Temperature: 97.52604331302139 K
Total Energy: -2899488.2345972164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3444 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899510.8904184457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.8904184457 kJ/mol
Kinetic Energy: 22.719710633158684 kJ/mol
Temperature: 113.85637932246912 K
Total Energy: -2899488.1707078125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3446 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899514.697495017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.697495017 kJ/mol
Kinetic Energy: 27.045323476195335 kJ/mol
Temperature: 135.53353114059743 K
Total Energy: -2899487.652171541 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3448 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899518.2030904014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.2030904014 kJ/mol
Kinetic Energy: 30.65385228395462 kJ/mol
Temperature: 153.6171252217945 K
Total Energy: -2899487.5492381174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3450 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899521.480453665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.480453665 kJ/mol
Kinetic Energy: 34.16994830220938 kJ/mol
Temperature: 171.23750641645498 K
Total Energy: -2899487.3105053627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3452 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899525.0121798855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0121798855 kJ/mol
Kinetic Energy: 37.674674302339554 kJ/mol
Temperature: 188.8009084920854 K
Total Energy: -2899487.337505583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3454 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899528.4724507425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4724507425 kJ/mol
Kinetic Energy: 42.42502725124359 kJ/mol
Temperature: 212.60658084412069 K
Total Energy: -2899486.0474234913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3456 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899530.602810257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.602810257 kJ/mol
Kinetic Energy: 45.41637569665909 kJ/mol
Temperature: 227.59726927260064 K
Total Energy: -2899485.1864345605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3458 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899530.560010049 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.560010049 kJ/mol
Kinetic Energy: 45.8568494617939 kJ/mol
Temperature: 229.80463665040483 K
Total Energy: -2899484.703160587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3460 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899529.476111099 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.476111099 kJ/mol
Kinetic Energy: 45.11117434501648 kJ/mol
Temperature: 226.06779905075567 K
Total Energy: -2899484.364936754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3462 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899528.7458422524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7458422524 kJ/mol
Kinetic Energy: 44.39280545711517 kJ/mol
Temperature: 222.46780247003423 K
Total Energy: -2899484.3530367953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3464 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899528.577936826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.577936826 kJ/mol
Kinetic Energy: 44.0586279630661 kJ/mol
Temperature: 220.7931227112193 K
Total Energy: -2899484.5193088627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3466 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899527.731219673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.731219673 kJ/mol
Kinetic Energy: 42.97123569250107 kJ/mol
Temperature: 215.3438214930479 K
Total Energy: -2899484.7599839806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3468 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899525.3009186313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3009186313 kJ/mol
Kinetic Energy: 40.29509502649307 kJ/mol
Temperature: 201.93274897944826 K
Total Energy: -2899485.0058236048 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3470 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899522.352029266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.352029266 kJ/mol
Kinetic Energy: 38.64031711220741 kJ/mol
Temperature: 193.6400807784555 K
Total Energy: -2899483.7117121536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3472 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899520.311812292 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.311812292 kJ/mol
Kinetic Energy: 36.67137007415295 kJ/mol
Temperature: 183.77300172757174 K
Total Energy: -2899483.6404422177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3474 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899519.293608479 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.293608479 kJ/mol
Kinetic Energy: 35.67947916686535 kJ/mol
Temperature: 178.80229108736566 K
Total Energy: -2899483.6141293123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3476 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899517.886816687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.886816687 kJ/mol
Kinetic Energy: 34.50764757394791 kJ/mol
Temperature: 172.92983502929692 K
Total Energy: -2899483.379169113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3478 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899515.105578388 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.105578388 kJ/mol
Kinetic Energy: 30.925176858901978 kJ/mol
Temperature: 154.9768271222064 K
Total Energy: -2899484.180401529 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3480 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899511.894635712 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.894635712 kJ/mol
Kinetic Energy: 28.12412115931511 kJ/mol
Temperature: 140.9397618890746 K
Total Energy: -2899483.7705145525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3482 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899510.7841812572 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.7841812572 kJ/mol
Kinetic Energy: 26.44569903612137 kJ/mol
Temperature: 132.52860432606113 K
Total Energy: -2899484.338482221 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3484 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899512.315525422 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.315525422 kJ/mol
Kinetic Energy: 28.79308034479618 kJ/mol
Temperature: 144.2921492501276 K
Total Energy: -2899483.522445077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3486 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899514.8289219392 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.8289219392 kJ/mol
Kinetic Energy: 31.62426269054413 kJ/mol
Temperature: 158.4801895950649 K
Total Energy: -2899483.2046592487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3488 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899516.6425729753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6425729753 kJ/mol
Kinetic Energy: 32.93729707598686 kJ/mol
Temperature: 165.06026200295142 K
Total Energy: -2899483.7052758993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3490 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899518.193011399 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.193011399 kJ/mol
Kinetic Energy: 34.57433009147644 kJ/mol
Temperature: 173.26400433860252 K
Total Energy: -2899483.6186813074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3492 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899520.643529981 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.643529981 kJ/mol
Kinetic Energy: 37.1482692360878 kJ/mol
Temperature: 186.16290944939703 K
Total Energy: -2899483.495260745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.6239396125812089 kJ/mol
Step: 3494 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899524.2299263496 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2299263496 kJ/mol
Kinetic Energy: 40.313379257917404 kJ/mol
Temperature: 202.02437762834623 K
Total Energy: -2899483.9165470917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3496 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899526.9576353612 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9576353612 kJ/mol
Kinetic Energy: 42.04390433430672 kJ/mol
Temperature: 210.69664122825606 K
Total Energy: -2899484.913731027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3498 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899526.9537654803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9537654803 kJ/mol
Kinetic Energy: 42.03734531998634 kJ/mol
Temperature: 210.6637717241281 K
Total Energy: -2899484.9164201603 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3500 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899524.6460995674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6460995674 kJ/mol
Kinetic Energy: 39.91655859351158 kJ/mol
Temperature: 200.0357711351084 K
Total Energy: -2899484.729540974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3502 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899522.798682932 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.798682932 kJ/mol
Kinetic Energy: 38.326024651527405 kJ/mol
Temperature: 192.0650518443656 K
Total Energy: -2899484.4726582803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3504 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899522.7277764627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7277764627 kJ/mol
Kinetic Energy: 37.49695673584938 kJ/mol
Temperature: 187.91030389815893 K
Total Energy: -2899485.230819727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3506 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899522.9025350846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9025350846 kJ/mol
Kinetic Energy: 37.806456834077835 kJ/mol
Temperature: 189.46131663565438 K
Total Energy: -2899485.0960782506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3508 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899521.718948792 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.718948792 kJ/mol
Kinetic Energy: 36.25764060020447 kJ/mol
Temperature: 181.69965930330625 K
Total Energy: -2899485.461308192 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3510 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899520.113303249 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.113303249 kJ/mol
Kinetic Energy: 34.33036857843399 kJ/mol
Temperature: 172.04142826721076 K
Total Energy: -2899485.7829346703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3512 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899520.137772296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.137772296 kJ/mol
Kinetic Energy: 34.43112574517727 kJ/mol
Temperature: 172.54635750602938 K
Total Energy: -2899485.706646551 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3514 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899522.282600211 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.282600211 kJ/mol
Kinetic Energy: 36.6603247821331 kJ/mol
Temperature: 183.71764992409834 K
Total Energy: -2899485.622275429 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3516 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899525.0519449287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0519449287 kJ/mol
Kinetic Energy: 37.89393396675587 kJ/mol
Temperature: 189.89969500063654 K
Total Energy: -2899487.158010962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3518 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899526.485524952 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.485524952 kJ/mol
Kinetic Energy: 39.10920724272728 kJ/mol
Temperature: 195.989852455702 K
Total Energy: -2899487.376317709 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3520 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899526.222335479 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.222335479 kJ/mol
Kinetic Energy: 39.43151843547821 kJ/mol
Temperature: 197.60506604773468 K
Total Energy: -2899486.7908170437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3522 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899525.887739652 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.887739652 kJ/mol
Kinetic Energy: 39.86958196759224 kJ/mol
Temperature: 199.80035490880505 K
Total Energy: -2899486.0181576842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3524 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899526.784158585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.784158585 kJ/mol
Kinetic Energy: 41.427645206451416 kJ/mol
Temperature: 207.60835220226716 K
Total Energy: -2899485.3565133787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3526 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899527.3600217802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3600217802 kJ/mol
Kinetic Energy: 42.169340670108795 kJ/mol
Temperature: 211.32524637470797 K
Total Energy: -2899485.19068111 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3528 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899525.454990416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.454990416 kJ/mol
Kinetic Energy: 40.279431998729706 kJ/mol
Temperature: 201.85425609460663 K
Total Energy: -2899485.175558417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3530 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899521.3289149497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3289149497 kJ/mol
Kinetic Energy: 36.156915068626404 kJ/mol
Temperature: 181.19488859931357 K
Total Energy: -2899485.171999881 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.5985203544537411 kJ/mol
Step: 3532 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899518.111055404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.111055404 kJ/mol
Kinetic Energy: 32.33510613441467 kJ/mol
Temperature: 162.04247355593958 K
Total Energy: -2899485.7759492695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3534 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899517.1205237843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.1205237843 kJ/mol
Kinetic Energy: 31.930651903152466 kJ/mol
Temperature: 160.01561260173537 K
Total Energy: -2899485.189871881 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3536 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899517.3277075985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.3277075985 kJ/mol
Kinetic Energy: 31.33890998363495 kJ/mol
Temperature: 157.0501878418239 K
Total Energy: -2899485.988797615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3538 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899516.5805823286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.5805823286 kJ/mol
Kinetic Energy: 30.452523946762085 kJ/mol
Temperature: 152.60819883633692 K
Total Energy: -2899486.128058382 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3540 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899514.3339361814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.3339361814 kJ/mol
Kinetic Energy: 28.15481212735176 kJ/mol
Temperature: 141.09356501425415 K
Total Energy: -2899486.179124054 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3542 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899512.4094482 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.4094482 kJ/mol
Kinetic Energy: 26.286300405859947 kJ/mol
Temperature: 131.7298022988892 K
Total Energy: -2899486.123147794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3544 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899513.212340331 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.212340331 kJ/mol
Kinetic Energy: 27.299727384001017 kJ/mol
Temperature: 136.80843768742503 K
Total Energy: -2899485.912612947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3546 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899516.0371322217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.0371322217 kJ/mol
Kinetic Energy: 30.642177939414978 kJ/mol
Temperature: 153.5586210171544 K
Total Energy: -2899485.3949542823 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3548 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899518.321561226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.321561226 kJ/mol
Kinetic Energy: 33.85296609997749 kJ/mol
Temperature: 169.64899825107756 K
Total Energy: -2899484.468595126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3550 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899519.046736565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.046736565 kJ/mol
Kinetic Energy: 34.007172882556915 kJ/mol
Temperature: 170.42178212209376 K
Total Energy: -2899485.0395636824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3552 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899519.5905533084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5905533084 kJ/mol
Kinetic Energy: 34.34046492725611 kJ/mol
Temperature: 172.0920245859678 K
Total Energy: -2899485.250088381 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3554 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899521.8754023546 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8754023546 kJ/mol
Kinetic Energy: 36.63029162585735 kJ/mol
Temperature: 183.56714332265457 K
Total Energy: -2899485.245110729 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3556 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899525.6490827557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6490827557 kJ/mol
Kinetic Energy: 40.35224971175194 kJ/mol
Temperature: 202.219171004357 K
Total Energy: -2899485.296833044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3558 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899528.577780334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.577780334 kJ/mol
Kinetic Energy: 43.697364300489426 kJ/mol
Temperature: 218.9827047324919 K
Total Energy: -2899484.8804160333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3560 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899529.0496864747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0496864747 kJ/mol
Kinetic Energy: 44.22365874052048 kJ/mol
Temperature: 221.62014938867637 K
Total Energy: -2899484.826027734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3562 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899527.507782356 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.507782356 kJ/mol
Kinetic Energy: 42.81811076402664 kJ/mol
Temperature: 214.57645916957424 K
Total Energy: -2899484.689671592 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3564 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899526.2462690873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2462690873 kJ/mol
Kinetic Energy: 40.5286580324173 kJ/mol
Temperature: 203.1032145116718 K
Total Energy: -2899485.717611055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3566 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899526.355467596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.355467596 kJ/mol
Kinetic Energy: 40.87012988328934 kJ/mol
Temperature: 204.81444883188757 K
Total Energy: -2899485.485337713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3568 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899525.900704976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.900704976 kJ/mol
Kinetic Energy: 40.578846514225006 kJ/mol
Temperature: 203.3547264659648 K
Total Energy: -2899485.321858462 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3570 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899522.8443072196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8443072196 kJ/mol
Kinetic Energy: 37.74733719229698 kJ/mol
Temperature: 189.16504752955998 K
Total Energy: -2899485.0969700273 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3572 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899518.5624802294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.5624802294 kJ/mol
Kinetic Energy: 32.95272797346115 kJ/mol
Temperature: 165.13759160210373 K
Total Energy: -2899485.609752256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3574 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899516.168674273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.168674273 kJ/mol
Kinetic Energy: 30.23478700965643 kJ/mol
Temperature: 151.51704324444162 K
Total Energy: -2899485.9338872633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3576 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899516.726665923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.726665923 kJ/mol
Kinetic Energy: 30.637769758701324 kJ/mol
Temperature: 153.53653008899252 K
Total Energy: -2899486.088896164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3578 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899518.0245725815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.0245725815 kJ/mol
Kinetic Energy: 32.50913619995117 kJ/mol
Temperature: 162.91459879886935 K
Total Energy: -2899485.5154363816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3580 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899517.1820763457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.1820763457 kJ/mol
Kinetic Energy: 30.69973337650299 kJ/mol
Temperature: 153.8470513489914 K
Total Energy: -2899486.482342969 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3582 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899514.739544233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.739544233 kJ/mol
Kinetic Energy: 28.888924330472946 kJ/mol
Temperature: 144.77245682821203 K
Total Energy: -2899485.8506199024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3584 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899513.735630234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.735630234 kJ/mol
Kinetic Energy: 27.811097234487534 kJ/mol
Temperature: 139.37109002975254 K
Total Energy: -2899485.9245329993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3586 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899515.778741941 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.778741941 kJ/mol
Kinetic Energy: 29.587374076247215 kJ/mol
Temperature: 148.27263165334804 K
Total Energy: -2899486.1913678646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3588 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899518.8608737746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8608737746 kJ/mol
Kinetic Energy: 32.57447248697281 kJ/mol
Temperature: 163.242021678446 K
Total Energy: -2899486.2864012877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3590 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899519.9770104564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9770104564 kJ/mol
Kinetic Energy: 33.34079323709011 kJ/mol
Temperature: 167.0823217340592 K
Total Energy: -2899486.6362172193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3592 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899519.533834911 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.533834911 kJ/mol
Kinetic Energy: 33.46125738322735 kJ/mol
Temperature: 167.6860095071482 K
Total Energy: -2899486.0725775277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3594 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899520.275212655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.275212655 kJ/mol
Kinetic Energy: 33.2748347222805 kJ/mol
Temperature: 166.75178065442284 K
Total Energy: -2899487.0003779326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3596 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899524.0766594885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0766594885 kJ/mol
Kinetic Energy: 36.9673922508955 kJ/mol
Temperature: 185.25647190847593 K
Total Energy: -2899487.1092672376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3598 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899529.6725018476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6725018476 kJ/mol
Kinetic Energy: 41.41958984732628 kJ/mol
Temperature: 207.56798399340485 K
Total Energy: -2899488.2529120003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3600 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899533.9330011597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9330011597 kJ/mol
Kinetic Energy: 45.127602234482765 kJ/mol
Temperature: 226.1501249238595 K
Total Energy: -2899488.805398925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3602 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899535.4090360417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4090360417 kJ/mol
Kinetic Energy: 46.66019034385681 kJ/mol
Temperature: 233.8304574748968 K
Total Energy: -2899488.748845698 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3604 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899535.7461669478 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7461669478 kJ/mol
Kinetic Energy: 48.29850021004677 kJ/mol
Temperature: 242.04059855391344 K
Total Energy: -2899487.4476667377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3606 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899537.152083944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.152083944 kJ/mol
Kinetic Energy: 49.87192149460316 kJ/mol
Temperature: 249.92556036091128 K
Total Energy: -2899487.2801624495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3608 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899539.0877528777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.0877528777 kJ/mol
Kinetic Energy: 51.78248601406813 kJ/mol
Temperature: 259.5000642866249 K
Total Energy: -2899487.3052668637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3610 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899538.7499024956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7499024956 kJ/mol
Kinetic Energy: 51.513375367969275 kJ/mol
Temperature: 258.15145715440076 K
Total Energy: -2899487.2365271277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3612 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899534.8692215784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8692215784 kJ/mol
Kinetic Energy: 48.45968343317509 kJ/mol
Temperature: 242.84834379720596 K
Total Energy: -2899486.409538145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3614 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899529.7037989395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7037989395 kJ/mol
Kinetic Energy: 43.10196544229984 kJ/mol
Temperature: 215.99895377981645 K
Total Energy: -2899486.601833497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.2682078168993347 kJ/mol
Step: 3616 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899526.4496943476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4496943476 kJ/mol
Kinetic Energy: 40.47094205021858 kJ/mol
Temperature: 202.813979632395 K
Total Energy: -2899485.9787522973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3618 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899525.514773695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.514773695 kJ/mol
Kinetic Energy: 40.3493095934391 kJ/mol
Temperature: 202.20443704795747 K
Total Energy: -2899485.1654641014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3620 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899523.8133175364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8133175364 kJ/mol
Kinetic Energy: 38.85678827762604 kJ/mol
Temperature: 194.72489314777806 K
Total Energy: -2899484.9565292588 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3622 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899519.34175198 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.34175198 kJ/mol
Kinetic Energy: 33.857813745737076 kJ/mol
Temperature: 169.67329149157413 K
Total Energy: -2899485.4839382344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3624 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899514.20994835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.20994835 kJ/mol
Kinetic Energy: 28.14764265716076 kJ/mol
Temperature: 141.05763630324248 K
Total Energy: -2899486.062305693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3626 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899512.1458422393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.1458422393 kJ/mol
Kinetic Energy: 25.988292783498764 kJ/mol
Temperature: 130.23638235880324 K
Total Energy: -2899486.1575494558 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3628 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899513.635766492 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.635766492 kJ/mol
Kinetic Energy: 27.396919541060925 kJ/mol
Temperature: 137.29550142164493 K
Total Energy: -2899486.238846951 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3630 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899515.6011182186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.6011182186 kJ/mol
Kinetic Energy: 29.025918647646904 kJ/mol
Temperature: 145.45898304296128 K
Total Energy: -2899486.575199571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3632 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899515.0488895555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.0488895555 kJ/mol
Kinetic Energy: 29.389523208141327 kJ/mol
Temperature: 147.28113207608376 K
Total Energy: -2899485.6593663474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3634 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899513.1794299153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.1794299153 kJ/mol
Kinetic Energy: 27.870748728513718 kJ/mol
Temperature: 139.6700244326003 K
Total Energy: -2899485.3086811868 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3636 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899513.422195518 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.422195518 kJ/mol
Kinetic Energy: 28.395188701339066 kJ/mol
Temperature: 142.2981757080273 K
Total Energy: -2899485.0270068166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3638 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899517.4363488303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.4363488303 kJ/mol
Kinetic Energy: 32.9983295686543 kJ/mol
Temperature: 165.3661170707531 K
Total Energy: -2899484.4380192617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3640 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899522.7189785726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7189785726 kJ/mol
Kinetic Energy: 37.954855147749186 kJ/mol
Temperature: 190.20499224688865 K
Total Energy: -2899484.764123425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3642 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899525.7926905807 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7926905807 kJ/mol
Kinetic Energy: 40.97798928618431 kJ/mol
Temperature: 205.35496984854095 K
Total Energy: -2899484.8147012945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3644 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899526.478305343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.478305343 kJ/mol
Kinetic Energy: 40.39734128117561 kJ/mol
Temperature: 202.44514055632192 K
Total Energy: -2899486.080964062 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3646 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899527.546114619 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.546114619 kJ/mol
Kinetic Energy: 40.956558138132095 kJ/mol
Temperature: 205.24757090489473 K
Total Energy: -2899486.5895564808 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3648 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899530.642292434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.642292434 kJ/mol
Kinetic Energy: 44.00819680094719 kJ/mol
Temperature: 220.54039460140334 K
Total Energy: -2899486.634095633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3650 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899534.198341056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.198341056 kJ/mol
Kinetic Energy: 48.44825607538223 kJ/mol
Temperature: 242.79107732913667 K
Total Energy: -2899485.7500849804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3652 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899535.0853536325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0853536325 kJ/mol
Kinetic Energy: 49.18693897128105 kJ/mol
Temperature: 246.49287447578382 K
Total Energy: -2899485.898414661 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3654 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899532.9645712394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9645712394 kJ/mol
Kinetic Energy: 45.8799684047699 kJ/mol
Temperature: 229.92049372198073 K
Total Energy: -2899487.0846028347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3656 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899530.595142802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.595142802 kJ/mol
Kinetic Energy: 43.22246514260769 kJ/mol
Temperature: 216.60281972723175 K
Total Energy: -2899487.3726776596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3658 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899530.0057989312 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0057989312 kJ/mol
Kinetic Energy: 42.64223262667656 kJ/mol
Temperature: 213.69507259542328 K
Total Energy: -2899487.3635663046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3660 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899530.421218976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.421218976 kJ/mol
Kinetic Energy: 43.21988743543625 kJ/mol
Temperature: 216.58990193922676 K
Total Energy: -2899487.2013315405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3662 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899529.305559553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.305559553 kJ/mol
Kinetic Energy: 42.06973218917847 kJ/mol
Temperature: 210.82607360038634 K
Total Energy: -2899487.235827364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.03282625692864819 kJ/mol
Step: 3664 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899525.691391499 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.691391499 kJ/mol
Kinetic Energy: 38.69914710521698 kJ/mol
Temperature: 193.9348983537225 K
Total Energy: -2899486.9922443936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3666 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899521.4072560742 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4072560742 kJ/mol
Kinetic Energy: 34.62871938943863 kJ/mol
Temperature: 173.53656804506224 K
Total Energy: -2899486.778536685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3668 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899519.2520332015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2520332015 kJ/mol
Kinetic Energy: 32.404314547777176 kJ/mol
Temperature: 162.3893010086012 K
Total Energy: -2899486.8477186537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3670 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899519.593277337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.593277337 kJ/mol
Kinetic Energy: 32.92745569348335 kJ/mol
Temperature: 165.01094340917751 K
Total Energy: -2899486.6658216435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3672 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899519.8023430957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8023430957 kJ/mol
Kinetic Energy: 33.374437391757965 kJ/mol
Temperature: 167.25092430553104 K
Total Energy: -2899486.427905704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3674 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899518.000985484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.000985484 kJ/mol
Kinetic Energy: 32.16339784860611 kJ/mol
Temperature: 161.1819835595002 K
Total Energy: -2899485.8375876355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3676 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899515.744826226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.744826226 kJ/mol
Kinetic Energy: 29.853815138339996 kJ/mol
Temperature: 149.60786057076405 K
Total Energy: -2899485.8910110877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3678 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899515.862658695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.862658695 kJ/mol
Kinetic Energy: 30.109861239790916 kJ/mol
Temperature: 150.8909967216395 K
Total Energy: -2899485.752797455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3680 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899519.1282455553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1282455553 kJ/mol
Kinetic Energy: 33.48391280323267 kJ/mol
Temperature: 167.7995437037533 K
Total Energy: -2899485.644332752 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3682 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899522.7064174903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7064174903 kJ/mol
Kinetic Energy: 37.92042015492916 kJ/mol
Temperature: 190.03242651012434 K
Total Energy: -2899484.7859973353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3684 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899524.012011794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.012011794 kJ/mol
Kinetic Energy: 38.708242148160934 kJ/mol
Temperature: 193.98047678014265 K
Total Energy: -2899485.3037696457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3686 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899523.4182508993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4182508993 kJ/mol
Kinetic Energy: 37.716610580682755 kJ/mol
Temperature: 189.01106578200472 K
Total Energy: -2899485.7016403186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3688 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899523.8369317357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8369317357 kJ/mol
Kinetic Energy: 38.77954280376434 kJ/mol
Temperature: 194.33778918703902 K
Total Energy: -2899485.057388932 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3690 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899526.7570244204 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7570244204 kJ/mol
Kinetic Energy: 41.138718873262405 kJ/mol
Temperature: 206.16044176366293 K
Total Energy: -2899485.618305547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3692 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899529.762886491 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.762886491 kJ/mol
Kinetic Energy: 43.137540340423584 kJ/mol
Temperature: 216.17723197888924 K
Total Energy: -2899486.6253461507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3694 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899530.1292134104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1292134104 kJ/mol
Kinetic Energy: 42.96743905544281 kJ/mol
Temperature: 215.32479522303794 K
Total Energy: -2899487.161774355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3696 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899528.1285507563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1285507563 kJ/mol
Kinetic Energy: 40.910808116197586 kJ/mol
Temperature: 205.01830161817307 K
Total Energy: -2899487.21774264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3698 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899526.8834029646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8834029646 kJ/mol
Kinetic Energy: 39.576343685388565 kJ/mol
Temperature: 198.3308357925834 K
Total Energy: -2899487.307059279 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3700 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899528.2328597456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2328597456 kJ/mol
Kinetic Energy: 41.64351832866669 kJ/mol
Temperature: 208.69016756890287 K
Total Energy: -2899486.589341417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3702 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899530.230796045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.230796045 kJ/mol
Kinetic Energy: 43.57636737823486 kJ/mol
Temperature: 218.37634703280534 K
Total Energy: -2899486.654428667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3704 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899529.7951846486 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7951846486 kJ/mol
Kinetic Energy: 43.77088677883148 kJ/mol
Temperature: 219.3511514666076 K
Total Energy: -2899486.0242978698 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3706 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899526.3214302515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3214302515 kJ/mol
Kinetic Energy: 40.33262372016907 kJ/mol
Temperature: 202.12081832820198 K
Total Energy: -2899485.9888065313 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3708 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899522.596563803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.596563803 kJ/mol
Kinetic Energy: 37.209262639284134 kJ/mol
Temperature: 186.46856862625094 K
Total Energy: -2899485.3873011637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3710 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899522.084861401 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.084861401 kJ/mol
Kinetic Energy: 36.51739913225174 kJ/mol
Temperature: 183.00139973629652 K
Total Energy: -2899485.5674622688 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3712 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899523.7368336143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7368336143 kJ/mol
Kinetic Energy: 37.757308065891266 kJ/mol
Temperature: 189.21501504826907 K
Total Energy: -2899485.9795255484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3714 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899523.573144238 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.573144238 kJ/mol
Kinetic Energy: 36.90805345773697 kJ/mol
Temperature: 184.95910455853553 K
Total Energy: -2899486.6650907802 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3716 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899521.030245849 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.030245849 kJ/mol
Kinetic Energy: 33.36638590693474 kJ/mol
Temperature: 167.21057551214437 K
Total Energy: -2899487.663859942 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3718 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899519.30485767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.30485767 kJ/mol
Kinetic Energy: 31.275674134492874 kJ/mol
Temperature: 156.73329098768042 K
Total Energy: -2899488.0291835354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3720 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899521.008944893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.008944893 kJ/mol
Kinetic Energy: 33.17466565966606 kJ/mol
Temperature: 166.24979861012864 K
Total Energy: -2899487.834279233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3722 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899525.4827903984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4827903984 kJ/mol
Kinetic Energy: 37.435762494802475 kJ/mol
Temperature: 187.60363825291876 K
Total Energy: -2899488.0470279036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3724 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899529.2077591647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2077591647 kJ/mol
Kinetic Energy: 41.74351832270622 kJ/mol
Temperature: 209.19130235171093 K
Total Energy: -2899487.464240842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3726 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899529.5672538253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5672538253 kJ/mol
Kinetic Energy: 42.709458380937576 kJ/mol
Temperature: 214.03196425311063 K
Total Energy: -2899486.8577954443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3728 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899527.7899549166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7899549166 kJ/mol
Kinetic Energy: 40.94208937883377 kJ/mol
Temperature: 205.17506291508823 K
Total Energy: -2899486.8478655377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3730 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899527.180419484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.180419484 kJ/mol
Kinetic Energy: 40.38398304581642 kJ/mol
Temperature: 202.37819778857755 K
Total Energy: -2899486.7964364383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3732 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899528.481470948 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.481470948 kJ/mol
Kinetic Energy: 41.91566628217697 kJ/mol
Temperature: 210.05399570593372 K
Total Energy: -2899486.565804666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.39837816862925596 kJ/mol
Step: 3734 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899528.770073216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.770073216 kJ/mol
Kinetic Energy: 42.08163595199585 kJ/mol
Temperature: 210.88572749988288 K
Total Energy: -2899486.688437264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3736 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899525.952068733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.952068733 kJ/mol
Kinetic Energy: 38.864841386675835 kJ/mol
Temperature: 194.76525008072952 K
Total Energy: -2899487.0872273464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3738 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899521.726097449 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.726097449 kJ/mol
Kinetic Energy: 35.104333862662315 kJ/mol
Temperature: 175.92003774452132 K
Total Energy: -2899486.6217635865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3740 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899519.45923884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.45923884 kJ/mol
Kinetic Energy: 33.471474785357714 kJ/mol
Temperature: 167.73721246617478 K
Total Energy: -2899485.9877640544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3742 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899520.7139895586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7139895586 kJ/mol
Kinetic Energy: 35.051455944776535 kJ/mol
Temperature: 175.6550480897764 K
Total Energy: -2899485.662533614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3744 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899523.1071357597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1071357597 kJ/mol
Kinetic Energy: 36.0773903504014 kJ/mol
Temperature: 180.79636255160398 K
Total Energy: -2899487.0297454093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3746 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899523.4272949374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4272949374 kJ/mol
Kinetic Energy: 36.14678058028221 kJ/mol
Temperature: 181.14410115013402 K
Total Energy: -2899487.280514357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3748 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899521.0653185453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0653185453 kJ/mol
Kinetic Energy: 34.07543456554413 kJ/mol
Temperature: 170.76386517926258 K
Total Energy: -2899486.98988398 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3750 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899519.639921283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.639921283 kJ/mol
Kinetic Energy: 32.47412669658661 kJ/mol
Temperature: 162.73915398976385 K
Total Energy: -2899487.1657945863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3752 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899521.411186772 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.411186772 kJ/mol
Kinetic Energy: 33.55327117443085 kJ/mol
Temperature: 168.14712264733382 K
Total Energy: -2899487.8579155975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3754 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899523.8822793188 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8822793188 kJ/mol
Kinetic Energy: 36.38394033908844 kJ/mol
Temperature: 182.33259126317526 K
Total Energy: -2899487.4983389797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3756 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899523.2101908373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2101908373 kJ/mol
Kinetic Energy: 35.63044732809067 kJ/mol
Temperature: 178.5565754739696 K
Total Energy: -2899487.579743509 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3758 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899519.858106522 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.858106522 kJ/mol
Kinetic Energy: 33.390609204769135 kJ/mol
Temperature: 167.3319668903712 K
Total Energy: -2899486.467497317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3760 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899518.3219389813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.3219389813 kJ/mol
Kinetic Energy: 31.656556755304337 kJ/mol
Temperature: 158.64202639600708 K
Total Energy: -2899486.665382226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3762 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899520.870322227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.870322227 kJ/mol
Kinetic Energy: 34.27190461754799 kJ/mol
Temperature: 171.74844500634055 K
Total Energy: -2899486.5984176095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3764 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899525.1184034077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1184034077 kJ/mol
Kinetic Energy: 39.20185813307762 kJ/mol
Temperature: 196.45415832150368 K
Total Energy: -2899485.9165452747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3766 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899526.6068619485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6068619485 kJ/mol
Kinetic Energy: 40.5821068584919 kJ/mol
Temperature: 203.37106518609934 K
Total Energy: -2899486.02475509 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3768 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899524.055772914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.055772914 kJ/mol
Kinetic Energy: 38.43193267285824 kJ/mol
Temperature: 192.59579380867285 K
Total Energy: -2899485.623840241 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3770 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899521.001260165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.001260165 kJ/mol
Kinetic Energy: 35.303117111325264 kJ/mol
Temperature: 176.9162098053437 K
Total Energy: -2899485.698143054 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.7722037892361608 kJ/mol
Step: 3772 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899521.0717803137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0717803137 kJ/mol
Kinetic Energy: 34.423903569579124 kJ/mol
Temperature: 172.51016466987434 K
Total Energy: -2899486.647876744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3774 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899522.9712718367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9712718367 kJ/mol
Kinetic Energy: 35.334393069148064 kJ/mol
Temperature: 177.07294451799223 K
Total Energy: -2899487.6368787675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3776 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899522.5556889228 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5556889228 kJ/mol
Kinetic Energy: 34.03921338915825 kJ/mol
Temperature: 170.58234825483143 K
Total Energy: -2899488.5164755336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3778 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899519.2835218934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2835218934 kJ/mol
Kinetic Energy: 30.459712147712708 kJ/mol
Temperature: 152.64422141370574 K
Total Energy: -2899488.8238097457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3780 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899516.417609944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.417609944 kJ/mol
Kinetic Energy: 27.621972501277924 kJ/mol
Temperature: 138.42332015225475 K
Total Energy: -2899488.7956374427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3782 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899517.409812479 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.409812479 kJ/mol
Kinetic Energy: 27.329186372458935 kJ/mol
Temperature: 136.95606693405045 K
Total Energy: -2899490.0806261064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3784 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899522.103756309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.103756309 kJ/mol
Kinetic Energy: 31.85808227956295 kJ/mol
Temperature: 159.6519409544989 K
Total Energy: -2899490.2456740295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3786 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899526.774299601 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.774299601 kJ/mol
Kinetic Energy: 36.43973350524902 kJ/mol
Temperature: 182.61219024190126 K
Total Energy: -2899490.334566096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3788 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899528.333510965 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.333510965 kJ/mol
Kinetic Energy: 38.66982279717922 kJ/mol
Temperature: 193.78794403756834 K
Total Energy: -2899489.663688168 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3790 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899527.9106835653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9106835653 kJ/mol
Kinetic Energy: 38.87150418758392 kJ/mol
Temperature: 194.7986396955794 K
Total Energy: -2899489.0391793777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3792 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899529.6176695684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6176695684 kJ/mol
Kinetic Energy: 41.164618983864784 kJ/mol
Temperature: 206.29023623441356 K
Total Energy: -2899488.4530505845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3794 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899533.9214286515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9214286515 kJ/mol
Kinetic Energy: 46.06229046359658 kJ/mol
Temperature: 230.83417302995255 K
Total Energy: -2899487.859138188 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3796 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899536.64199738 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.64199738 kJ/mol
Kinetic Energy: 48.727106384932995 kJ/mol
Temperature: 244.188493305556 K
Total Energy: -2899487.9148909952 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3798 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899534.9411969893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9411969893 kJ/mol
Kinetic Energy: 47.43044760078192 kJ/mol
Temperature: 237.6904847365273 K
Total Energy: -2899487.5107493885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3800 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899530.954538316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.954538316 kJ/mol
Kinetic Energy: 43.43191380798817 kJ/mol
Temperature: 217.65243990414282 K
Total Energy: -2899487.522624508 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3802 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899529.020008995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.020008995 kJ/mol
Kinetic Energy: 42.622344344854355 kJ/mol
Temperature: 213.5954054915687 K
Total Energy: -2899486.3976646503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3804 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899530.354316435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.354316435 kJ/mol
Kinetic Energy: 43.78026760928333 kJ/mol
Temperature: 219.3981620737201 K
Total Energy: -2899486.5740488255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3806 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899531.4981688703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4981688703 kJ/mol
Kinetic Energy: 45.01362782437354 kJ/mol
Temperature: 225.57895947725774 K
Total Energy: -2899486.484541046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.9192670538198896 kJ/mol
Step: 3808 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899528.7604473904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7604473904 kJ/mol
Kinetic Energy: 42.74799695983529 kJ/mol
Temperature: 214.22509448827847 K
Total Energy: -2899486.0124504305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3810 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899523.097109363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.097109363 kJ/mol
Kinetic Energy: 37.06797785311937 kJ/mol
Temperature: 185.7605413777616 K
Total Energy: -2899486.02913151 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3812 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899519.4149185065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4149185065 kJ/mol
Kinetic Energy: 32.74020241200924 kJ/mol
Temperature: 164.07255202782875 K
Total Energy: -2899486.6747160945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3814 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899519.5357732414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5357732414 kJ/mol
Kinetic Energy: 32.76161125302315 kJ/mol
Temperature: 164.17983918314036 K
Total Energy: -2899486.7741619884 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3816 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899519.7522463566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7522463566 kJ/mol
Kinetic Energy: 33.227307826280594 kJ/mol
Temperature: 166.51360683318202 K
Total Energy: -2899486.5249385303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3818 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899517.152870115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.152870115 kJ/mol
Kinetic Energy: 29.969006270170212 kJ/mol
Temperature: 150.18512343348308 K
Total Energy: -2899487.1838638447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3820 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899513.0271386905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.0271386905 kJ/mol
Kinetic Energy: 25.093918174505234 kJ/mol
Temperature: 125.7543598373837 K
Total Energy: -2899487.933220516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3822 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899511.14669924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.14669924 kJ/mol
Kinetic Energy: 23.274958342313766 kJ/mol
Temperature: 116.63891888964247 K
Total Energy: -2899487.8717408977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3824 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899513.340525265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.340525265 kJ/mol
Kinetic Energy: 25.418228968977928 kJ/mol
Temperature: 127.37959412975906 K
Total Energy: -2899487.922296296 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3826 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899517.6889053597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6889053597 kJ/mol
Kinetic Energy: 29.867381528019905 kJ/mol
Temperature: 149.67584647227363 K
Total Energy: -2899487.8215238317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3828 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899520.3281414015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3281414015 kJ/mol
Kinetic Energy: 33.090569853782654 kJ/mol
Temperature: 165.82836525084474 K
Total Energy: -2899487.2375715477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3830 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899520.5032037445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5032037445 kJ/mol
Kinetic Energy: 33.53821727633476 kJ/mol
Temperature: 168.07168232330926 K
Total Energy: -2899486.964986468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3832 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899521.268184685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.268184685 kJ/mol
Kinetic Energy: 34.516533613204956 kJ/mol
Temperature: 172.97436606548223 K
Total Energy: -2899486.751651072 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3834 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899524.7421851843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7421851843 kJ/mol
Kinetic Energy: 38.12309980392456 kJ/mol
Temperature: 191.0481247894539 K
Total Energy: -2899486.6190853803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3836 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899529.2539691753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2539691753 kJ/mol
Kinetic Energy: 42.58346080780029 kJ/mol
Temperature: 213.40054655099024 K
Total Energy: -2899486.6705083675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3838 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899531.197864953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.197864953 kJ/mol
Kinetic Energy: 45.0243826508522 kJ/mol
Temperature: 225.63285565678544 K
Total Energy: -2899486.173482302 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3840 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899529.686811808 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.686811808 kJ/mol
Kinetic Energy: 44.470800161361694 kJ/mol
Temperature: 222.85866108505883 K
Total Energy: -2899485.2160116467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3842 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899527.1030482855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1030482855 kJ/mol
Kinetic Energy: 41.705112278461456 kJ/mol
Temperature: 208.99883629382788 K
Total Energy: -2899485.397936007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3844 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899526.488137355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.488137355 kJ/mol
Kinetic Energy: 41.42639483511448 kJ/mol
Temperature: 207.60208615621002 K
Total Energy: -2899485.06174252 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3846 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899527.847268595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.847268595 kJ/mol
Kinetic Energy: 42.49590362608433 kJ/mol
Temperature: 212.96176703241179 K
Total Energy: -2899485.351364969 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3848 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899528.439088434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.439088434 kJ/mol
Kinetic Energy: 43.65939116477966 kJ/mol
Temperature: 218.7924081299848 K
Total Energy: -2899484.779697269 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3850 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899525.6903564218 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6903564218 kJ/mol
Kinetic Energy: 40.77571387588978 kJ/mol
Temperature: 204.34129735006775 K
Total Energy: -2899484.914642546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3852 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899521.0928121363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0928121363 kJ/mol
Kinetic Energy: 36.44829024374485 kJ/mol
Temperature: 182.65507103733367 K
Total Energy: -2899484.6445218925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3854 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899518.962853636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.962853636 kJ/mol
Kinetic Energy: 35.21971061825752 kJ/mol
Temperature: 176.49823083254736 K
Total Energy: -2899483.743143018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3856 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899520.2394154603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2394154603 kJ/mol
Kinetic Energy: 36.67910939455032 kJ/mol
Temperature: 183.81178615634767 K
Total Energy: -2899483.5603060657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3858 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899521.084662621 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.084662621 kJ/mol
Kinetic Energy: 36.96580357849598 kJ/mol
Temperature: 185.24851051802253 K
Total Energy: -2899484.1188590424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3860 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899518.590668397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.590668397 kJ/mol
Kinetic Energy: 34.30883900076151 kJ/mol
Temperature: 171.93353605847142 K
Total Energy: -2899484.2818293963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3862 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899514.1166588897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.1166588897 kJ/mol
Kinetic Energy: 28.60710149258375 kJ/mol
Temperature: 143.36014447747212 K
Total Energy: -2899485.509557397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3864 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899511.5483119725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.5483119725 kJ/mol
Kinetic Energy: 26.013937063515186 kJ/mol
Temperature: 130.3648947734262 K
Total Energy: -2899485.534374909 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3866 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899513.3057196904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.3057196904 kJ/mol
Kinetic Energy: 27.14718060567975 kJ/mol
Temperature: 136.04397267563837 K
Total Energy: -2899486.1585390847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3868 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899517.1787003097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.1787003097 kJ/mol
Kinetic Energy: 30.817294239997864 kJ/mol
Temperature: 154.4361897620491 K
Total Energy: -2899486.3614060697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3870 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899519.663673463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.663673463 kJ/mol
Kinetic Energy: 33.338075041770935 kJ/mol
Temperature: 167.0686999110382 K
Total Energy: -2899486.325598421 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3872 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899520.367578855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.367578855 kJ/mol
Kinetic Energy: 34.17805016040802 kJ/mol
Temperature: 171.2781076483622 K
Total Energy: -2899486.1895286944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3874 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899522.8367537614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8367537614 kJ/mol
Kinetic Energy: 37.638243705034256 kJ/mol
Temperature: 188.618342086522 K
Total Energy: -2899485.1985100564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3876 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899528.9999130573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9999130573 kJ/mol
Kinetic Energy: 43.06702855229378 kJ/mol
Temperature: 215.82387286152903 K
Total Energy: -2899485.932884505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3878 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899535.3573024743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3573024743 kJ/mol
Kinetic Energy: 49.02382066845894 kJ/mol
Temperature: 245.67543187449266 K
Total Energy: -2899486.333481806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3880 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899537.97246908 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.97246908 kJ/mol
Kinetic Energy: 51.612163096666336 kJ/mol
Temperature: 258.6465168535556 K
Total Energy: -2899486.360305983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.4508498877805332 kJ/mol
Step: 3882 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899536.3232514146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3232514146 kJ/mol
Kinetic Energy: 50.63802236318588 kJ/mol
Temperature: 253.76475851360803 K
Total Energy: -2899485.6852290514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3884 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899533.295688026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.295688026 kJ/mol
Kinetic Energy: 48.47039929032326 kJ/mol
Temperature: 242.90204468785228 K
Total Energy: -2899484.825288736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3886 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899531.7496731556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7496731556 kJ/mol
Kinetic Energy: 47.35069382190704 kJ/mol
Temperature: 237.29081078615908 K
Total Energy: -2899484.3989793337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3888 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899531.0664128354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0664128354 kJ/mol
Kinetic Energy: 46.31806206703186 kJ/mol
Temperature: 232.11593357571152 K
Total Energy: -2899484.7483507684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3890 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899528.2398269093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2398269093 kJ/mol
Kinetic Energy: 43.55253106355667 kJ/mol
Temperature: 218.25689496189344 K
Total Energy: -2899484.6872958457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3892 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899522.557976124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.557976124 kJ/mol
Kinetic Energy: 38.59364911913872 kJ/mol
Temperature: 193.4062112188101 K
Total Energy: -2899483.9643270047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3894 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899517.7540896563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.7540896563 kJ/mol
Kinetic Energy: 32.38339948654175 kJ/mol
Temperature: 162.28448835565754 K
Total Energy: -2899485.3706901697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3896 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899517.214404869 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.214404869 kJ/mol
Kinetic Energy: 31.63270927965641 kJ/mol
Temperature: 158.52251839359042 K
Total Energy: -2899485.5816955892 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3898 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899519.420034774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.420034774 kJ/mol
Kinetic Energy: 33.91380324959755 kJ/mol
Temperature: 169.95387438686467 K
Total Energy: -2899485.5062315245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3900 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899520.2758938903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2758938903 kJ/mol
Kinetic Energy: 35.08741953969002 kJ/mol
Temperature: 175.83527418377835 K
Total Energy: -2899485.1884743506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3902 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899518.7946982244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.7946982244 kJ/mol
Kinetic Energy: 33.664193481206894 kJ/mol
Temperature: 168.7029929416141 K
Total Energy: -2899485.130504743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3904 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899517.0937839327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.0937839327 kJ/mol
Kinetic Energy: 31.99499572813511 kJ/mol
Temperature: 160.338061908532 K
Total Energy: -2899485.0987882046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3906 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899518.122069044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.122069044 kJ/mol
Kinetic Energy: 33.079964116215706 kJ/mol
Temperature: 165.7752162077555 K
Total Energy: -2899485.042104928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3908 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899521.6329779257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6329779257 kJ/mol
Kinetic Energy: 37.32395154237747 kJ/mol
Temperature: 187.04331464593022 K
Total Energy: -2899484.3090263833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3910 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899523.9704928924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9704928924 kJ/mol
Kinetic Energy: 39.2957524061203 kJ/mol
Temperature: 196.92469521083152 K
Total Energy: -2899484.6747404863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3912 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899523.0014730967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0014730967 kJ/mol
Kinetic Energy: 37.74648144841194 kJ/mol
Temperature: 189.1607590990447 K
Total Energy: -2899485.2549916483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3914 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899521.681263725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.681263725 kJ/mol
Kinetic Energy: 36.8463394343853 kJ/mol
Temperature: 184.64983410321608 K
Total Energy: -2899484.8349242904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3916 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899523.223721209 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.223721209 kJ/mol
Kinetic Energy: 38.60197854042053 kJ/mol
Temperature: 193.44795284854789 K
Total Energy: -2899484.6217426686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3918 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899526.908068127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.908068127 kJ/mol
Kinetic Energy: 42.78146335482597 kJ/mol
Temperature: 214.3928062441251 K
Total Energy: -2899484.126604772 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3920 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899528.9677585033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9677585033 kJ/mol
Kinetic Energy: 45.82787084579468 kJ/mol
Temperature: 229.65941471740044 K
Total Energy: -2899483.1398876575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3922 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899527.734872932 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.734872932 kJ/mol
Kinetic Energy: 43.30778117477894 kJ/mol
Temperature: 217.03036806523747 K
Total Energy: -2899484.4270917573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3924 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899524.6320128045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6320128045 kJ/mol
Kinetic Energy: 39.915357276797295 kJ/mol
Temperature: 200.02975091884258 K
Total Energy: -2899484.7166555277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3926 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899522.392479522 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.392479522 kJ/mol
Kinetic Energy: 37.23850842565298 kJ/mol
Temperature: 186.61512944298667 K
Total Energy: -2899485.1539710965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3928 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899522.4534046515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4534046515 kJ/mol
Kinetic Energy: 36.54112869501114 kJ/mol
Temperature: 183.12031683618017 K
Total Energy: -2899485.9122759565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3930 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899522.989443144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.989443144 kJ/mol
Kinetic Energy: 37.83469718694687 kJ/mol
Temperature: 189.60283887510423 K
Total Energy: -2899485.154745957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3932 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899521.0333092427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0333092427 kJ/mol
Kinetic Energy: 35.96260568499565 kJ/mol
Temperature: 180.22113663363976 K
Total Energy: -2899485.0707035577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.11541493169235943 kJ/mol
Step: 3934 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899516.909104343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.909104343 kJ/mol
Kinetic Energy: 31.451007455587387 kJ/mol
Temperature: 157.61194729790958 K
Total Energy: -2899485.4580968875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3936 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899514.559182948 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.559182948 kJ/mol
Kinetic Energy: 29.64734860509634 kJ/mol
Temperature: 148.57318489615065 K
Total Energy: -2899484.911834343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3938 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899515.7267049863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.7267049863 kJ/mol
Kinetic Energy: 31.29099613428116 kJ/mol
Temperature: 156.81007486261797 K
Total Energy: -2899484.435708852 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3940 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899518.114390722 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.114390722 kJ/mol
Kinetic Energy: 33.29168012738228 kJ/mol
Temperature: 166.8361988437245 K
Total Energy: -2899484.8227105946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3942 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899518.6032142066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6032142066 kJ/mol
Kinetic Energy: 34.07703152298927 kJ/mol
Temperature: 170.77186808896386 K
Total Energy: -2899484.5261826837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3944 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899516.523389543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.523389543 kJ/mol
Kinetic Energy: 32.42036747932434 kJ/mol
Temperature: 162.46974783703942 K
Total Energy: -2899484.1030220636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3946 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899514.580407513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.580407513 kJ/mol
Kinetic Energy: 30.103154867887497 kJ/mol
Temperature: 150.85738875736382 K
Total Energy: -2899484.477252645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3948 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899515.4984907485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.4984907485 kJ/mol
Kinetic Energy: 31.199771754443645 kJ/mol
Temperature: 156.35291773760255 K
Total Energy: -2899484.298718994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3950 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899518.4675590517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4675590517 kJ/mol
Kinetic Energy: 35.022633999586105 kJ/mol
Temperature: 175.51061128873616 K
Total Energy: -2899483.444925052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3952 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899519.6878909506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.6878909506 kJ/mol
Kinetic Energy: 35.381936475634575 kJ/mol
Temperature: 177.31120107902916 K
Total Energy: -2899484.305954475 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3954 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899517.739730471 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.739730471 kJ/mol
Kinetic Energy: 33.20935498178005 kJ/mol
Temperature: 166.42363887952388 K
Total Energy: -2899484.530375489 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3956 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899515.2665874823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.2665874823 kJ/mol
Kinetic Energy: 31.730927623808384 kJ/mol
Temperature: 159.01472470857186 K
Total Energy: -2899483.5356598585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3958 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899515.346033044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.346033044 kJ/mol
Kinetic Energy: 31.08111046254635 kJ/mol
Temperature: 155.7582646947317 K
Total Energy: -2899484.2649225816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3960 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899517.8660946987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.8660946987 kJ/mol
Kinetic Energy: 33.5934644639492 kJ/mol
Temperature: 168.34854521347077 K
Total Energy: -2899484.2726302347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3962 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899520.4597435403 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4597435403 kJ/mol
Kinetic Energy: 37.26330089569092 kJ/mol
Temperature: 186.73937314126954 K
Total Energy: -2899483.1964426446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3964 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899520.904828841 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.904828841 kJ/mol
Kinetic Energy: 37.22417879104614 kJ/mol
Temperature: 186.54331865544225 K
Total Energy: -2899483.68065005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3966 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899519.8271680106 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8271680106 kJ/mol
Kinetic Energy: 35.96183329820633 kJ/mol
Temperature: 180.21726593454994 K
Total Energy: -2899483.8653347124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3968 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899520.215643168 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.215643168 kJ/mol
Kinetic Energy: 36.248061418533325 kJ/mol
Temperature: 181.65165468918246 K
Total Energy: -2899483.9675817494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3970 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899523.11395261 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.11395261 kJ/mol
Kinetic Energy: 39.68576091527939 kJ/mol
Temperature: 198.87916362263428 K
Total Energy: -2899483.428191695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 2.5024131069675613 kJ/mol
Step: 3972 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899525.951562438 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.951562438 kJ/mol
Kinetic Energy: 42.59231981635094 kJ/mol
Temperature: 213.44494212689565 K
Total Energy: -2899483.359242622 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3974 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899526.042779031 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.042779031 kJ/mol
Kinetic Energy: 42.15853534638882 kJ/mol
Temperature: 211.2710971359246 K
Total Energy: -2899483.884243685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3976 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899524.391824041 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.391824041 kJ/mol
Kinetic Energy: 41.55021423473954 kJ/mol
Temperature: 208.22258827258014 K
Total Energy: -2899482.8416098063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3978 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899523.726795029 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.726795029 kJ/mol
Kinetic Energy: 40.59497522935271 kJ/mol
Temperature: 203.4355530723074 K
Total Energy: -2899483.1318197995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3980 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899525.311930295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.311930295 kJ/mol
Kinetic Energy: 42.03228314593434 kJ/mol
Temperature: 210.63840340767518 K
Total Energy: -2899483.279647149 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3982 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899526.984445513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.984445513 kJ/mol
Kinetic Energy: 43.6402963809669 kJ/mol
Temperature: 218.69671752089346 K
Total Energy: -2899483.3441491323 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3984 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899526.5722811534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5722811534 kJ/mol
Kinetic Energy: 42.475731045007706 kJ/mol
Temperature: 212.8606752060211 K
Total Energy: -2899484.0965501084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3986 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899524.421005662 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.421005662 kJ/mol
Kinetic Energy: 39.311317913234234 kJ/mol
Temperature: 197.0026993857493 K
Total Energy: -2899485.109687749 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 2.843523621062207 kJ/mol
Step: 3988 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899523.2371055046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2371055046 kJ/mol
Kinetic Energy: 38.05809557437897 kJ/mol
Temperature: 190.7223659654878 K
Total Energy: -2899485.17900993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3990 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899524.986327974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.986327974 kJ/mol
Kinetic Energy: 40.17387533560395 kJ/mol
Temperature: 201.3252749085822 K
Total Energy: -2899484.8124526385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3992 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899527.833083604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.833083604 kJ/mol
Kinetic Energy: 43.148879304528236 kJ/mol
Temperature: 216.23405547541472 K
Total Energy: -2899484.6842042995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3994 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899528.13215351 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.13215351 kJ/mol
Kinetic Energy: 42.930418372154236 kJ/mol
Temperature: 215.13927169118762 K
Total Energy: -2899485.201735138 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3996 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899525.2839581743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2839581743 kJ/mol
Kinetic Energy: 39.27681565284729 kJ/mol
Temperature: 196.82979654778953 K
Total Energy: -2899486.0071425214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3998 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899521.9328427156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9328427156 kJ/mol
Kinetic Energy: 35.633760184049606 kJ/mol
Temperature: 178.5731773484737 K
Total Energy: -2899486.2990825316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4000 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899520.647695625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.647695625 kJ/mol
Kinetic Energy: 33.61851793527603 kJ/mol
Temperature: 168.47409688007383 K
Total Energy: -2899487.02917769 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4002 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899520.7288304116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7288304116 kJ/mol
Kinetic Energy: 33.21003884077072 kJ/mol
Temperature: 166.42706593499574 K
Total Energy: -2899487.518791571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4004 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899519.938099762 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.938099762 kJ/mol
Kinetic Energy: 32.039809823036194 kJ/mol
Temperature: 160.56264093906793 K
Total Energy: -2899487.898289939 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4006 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899517.3727914398 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.3727914398 kJ/mol
Kinetic Energy: 29.402369022369385 kJ/mol
Temperature: 147.3455069231525 K
Total Energy: -2899487.9704224174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4008 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899514.600896859 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.600896859 kJ/mol
Kinetic Energy: 26.383106350898743 kJ/mol
Temperature: 132.21493059022058 K
Total Energy: -2899488.217790508 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4010 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899514.0724268006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.0724268006 kJ/mol
Kinetic Energy: 26.67983451485634 kJ/mol
Temperature: 133.7019387188324 K
Total Energy: -2899487.3925922858 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4012 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899515.6163871405 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.6163871405 kJ/mol
Kinetic Energy: 27.193967580795288 kJ/mol
Temperature: 136.27843849574134 K
Total Energy: -2899488.4224195597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4014 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899516.9850929445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9850929445 kJ/mol
Kinetic Energy: 29.282252371311188 kJ/mol
Temperature: 146.7435605688769 K
Total Energy: -2899487.702840573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4016 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899517.021675808 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.021675808 kJ/mol
Kinetic Energy: 30.126866340637207 kJ/mol
Temperature: 150.97621520191126 K
Total Energy: -2899486.8948094673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4018 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899517.0857705083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.0857705083 kJ/mol
Kinetic Energy: 30.713716104626656 kJ/mol
Temperature: 153.91712366738122 K
Total Energy: -2899486.3720544036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4020 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899518.9500189694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.9500189694 kJ/mol
Kinetic Energy: 32.837491154670715 kJ/mol
Temperature: 164.56009978612215 K
Total Energy: -2899486.1125278147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4022 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899522.5574365114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5574365114 kJ/mol
Kinetic Energy: 36.923891589045525 kJ/mol
Temperature: 185.03847494820036 K
Total Energy: -2899485.6335449223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4024 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899525.8201696374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8201696374 kJ/mol
Kinetic Energy: 40.02950990200043 kJ/mol
Temperature: 200.60180946332136 K
Total Energy: -2899485.7906597354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4026 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899527.2323183273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2323183273 kJ/mol
Kinetic Energy: 42.32029414176941 kJ/mol
Temperature: 212.08172677214537 K
Total Energy: -2899484.9120241855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4028 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899551.4490708904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899551.4490708904 kJ/mol
Kinetic Energy: 40.842979431152344 kJ/mol
Temperature: 204.67838846442962 K
Total Energy: -2899510.6060914593 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4030 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899548.5430847323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899548.5430847323 kJ/mol
Kinetic Energy: 37.65008854866028 kJ/mol
Temperature: 188.67770072143927 K
Total Energy: -2899510.8929961836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4032 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899545.061985997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.061985997 kJ/mol
Kinetic Energy: 34.84596660733223 kJ/mol
Temperature: 174.62526948350154 K
Total Energy: -2899510.2160193897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4034 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899542.298075302 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.298075302 kJ/mol
Kinetic Energy: 31.953186482191086 kJ/mol
Temperature: 160.12854122218835 K
Total Energy: -2899510.34488882 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4036 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899539.9403705923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.9403705923 kJ/mol
Kinetic Energy: 29.082802176475525 kJ/mol
Temperature: 145.74404620860125 K
Total Energy: -2899510.857568416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4038 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899537.2636247654 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2636247654 kJ/mol
Kinetic Energy: 26.555161222815514 kJ/mol
Temperature: 133.0771574503041 K
Total Energy: -2899510.7084635426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4040 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899534.674306247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.674306247 kJ/mol
Kinetic Energy: 23.876683443784714 kJ/mol
Temperature: 119.65437284973557 K
Total Energy: -2899510.797622803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4042 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899533.6186112273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6186112273 kJ/mol
Kinetic Energy: 23.004411820322275 kJ/mol
Temperature: 115.2831160834535 K
Total Energy: -2899510.614199407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4044 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899534.950681812 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.950681812 kJ/mol
Kinetic Energy: 24.642625272274017 kJ/mol
Temperature: 123.49277399715807 K
Total Energy: -2899510.30805654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4046 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899537.5740381978 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5740381978 kJ/mol
Kinetic Energy: 27.91278612613678 kJ/mol
Temperature: 139.88068846643333 K
Total Energy: -2899509.6612520716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4048 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899538.8936340874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8936340874 kJ/mol
Kinetic Energy: 29.391489624977112 kJ/mol
Temperature: 147.29098647541025 K
Total Energy: -2899509.5021444624 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4050 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899537.9086751794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.9086751794 kJ/mol
Kinetic Energy: 28.77109396457672 kJ/mol
Temperature: 144.18196784480014 K
Total Energy: -2899509.137581215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4052 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899536.624907329 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.624907329 kJ/mol
Kinetic Energy: 26.266515910625458 kJ/mol
Temperature: 131.63065530575656 K
Total Energy: -2899510.3583914186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4054 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899536.6972082653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6972082653 kJ/mol
Kinetic Energy: 26.06254091858864 kJ/mol
Temperature: 130.60846561150282 K
Total Energy: -2899510.6346673467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4056 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899537.503148573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.503148573 kJ/mol
Kinetic Energy: 27.197994470596313 kJ/mol
Temperature: 136.29861864240246 K
Total Energy: -2899510.3051541024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4058 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899537.426900147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.426900147 kJ/mol
Kinetic Energy: 27.321361243724823 kJ/mol
Temperature: 136.91685248982694 K
Total Energy: -2899510.1055389033 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4060 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899536.328623855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.328623855 kJ/mol
Kinetic Energy: 26.748924896121025 kJ/mol
Temperature: 134.04817467156172 K
Total Energy: -2899509.579698959 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4062 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899535.6080500726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6080500726 kJ/mol
Kinetic Energy: 26.014267042279243 kJ/mol
Temperature: 130.36654841188732 K
Total Energy: -2899509.5937830303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4064 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899536.622539707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.622539707 kJ/mol
Kinetic Energy: 27.013212516903877 kJ/mol
Temperature: 135.37261194490307 K
Total Energy: -2899509.60932719 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4066 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899538.9673867514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9673867514 kJ/mol
Kinetic Energy: 29.60186231136322 kJ/mol
Temperature: 148.345237243257 K
Total Energy: -2899509.36552444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4068 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899540.4753805352 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4753805352 kJ/mol
Kinetic Energy: 31.138897240161896 kJ/mol
Temperature: 156.04785435448804 K
Total Energy: -2899509.336483295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4070 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899539.559150371 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.559150371 kJ/mol
Kinetic Energy: 30.26988309621811 kJ/mol
Temperature: 151.69292195208982 K
Total Energy: -2899509.2892672746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4072 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899537.4008084056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4008084056 kJ/mol
Kinetic Energy: 27.59876936674118 kJ/mol
Temperature: 138.3070411674586 K
Total Energy: -2899509.802039039 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4074 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899536.34672758 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.34672758 kJ/mol
Kinetic Energy: 27.219671964645386 kJ/mol
Temperature: 136.40725211159858 K
Total Energy: -2899509.127055615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4076 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899536.424270995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.424270995 kJ/mol
Kinetic Energy: 27.371735215187073 kJ/mol
Temperature: 137.16929399735278 K
Total Energy: -2899509.05253578 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4078 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899536.158433833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.158433833 kJ/mol
Kinetic Energy: 27.441872626543045 kJ/mol
Temperature: 137.52077698236874 K
Total Energy: -2899508.7165612066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4080 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899535.0514947367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0514947367 kJ/mol
Kinetic Energy: 26.83950701355934 kJ/mol
Temperature: 134.50211319610602 K
Total Energy: -2899508.211987723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4082 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899534.0860185563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0860185563 kJ/mol
Kinetic Energy: 24.834582895040512 kJ/mol
Temperature: 124.45474047043014 K
Total Energy: -2899509.251435661 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4084 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899534.750185512 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.750185512 kJ/mol
Kinetic Energy: 25.799751549959183 kJ/mol
Temperature: 129.29153660128384 K
Total Energy: -2899508.950433962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4086 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899537.18473966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.18473966 kJ/mol
Kinetic Energy: 27.948134303092957 kJ/mol
Temperature: 140.05783048680777 K
Total Energy: -2899509.236605357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4088 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899539.695925414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.695925414 kJ/mol
Kinetic Energy: 30.01719096302986 kJ/mol
Temperature: 150.4265937037848 K
Total Energy: -2899509.678734451 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4090 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899540.1301693097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1301693097 kJ/mol
Kinetic Energy: 30.136451855301857 kJ/mol
Temperature: 151.0242515528702 K
Total Energy: -2899509.9937174544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4092 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899538.7893656204 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7893656204 kJ/mol
Kinetic Energy: 29.277681544423103 kJ/mol
Temperature: 146.72065456411346 K
Total Energy: -2899509.511684076 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4094 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899537.81810784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.81810784 kJ/mol
Kinetic Energy: 29.67540767788887 kJ/mol
Temperature: 148.71379867802867 K
Total Energy: -2899508.1427001623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4096 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899537.790960912 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.790960912 kJ/mol
Kinetic Energy: 29.749931406229734 kJ/mol
Temperature: 149.08726302445035 K
Total Energy: -2899508.041029506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4098 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899537.3841120754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3841120754 kJ/mol
Kinetic Energy: 29.44000506028533 kJ/mol
Temperature: 147.534114211262 K
Total Energy: -2899507.944107015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4100 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899535.496218693 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.496218693 kJ/mol
Kinetic Energy: 26.244010316208005 kJ/mol
Temperature: 131.51787193733057 K
Total Energy: -2899509.252208377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4102 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899532.9265845553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9265845553 kJ/mol
Kinetic Energy: 23.824546582996845 kJ/mol
Temperature: 119.39309689009008 K
Total Energy: -2899509.1020379723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4104 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899531.8661745633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8661745633 kJ/mol
Kinetic Energy: 22.596534430980682 kJ/mol
Temperature: 113.23910049242049 K
Total Energy: -2899509.2696401323 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4106 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899532.971425937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.971425937 kJ/mol
Kinetic Energy: 23.717641055583954 kJ/mol
Temperature: 118.85735607554703 K
Total Energy: -2899509.2537848814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4108 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899534.9093452627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9093452627 kJ/mol
Kinetic Energy: 26.571305569261312 kJ/mol
Temperature: 133.15806239062334 K
Total Energy: -2899508.3380396934 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4110 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899535.9479794446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9479794446 kJ/mol
Kinetic Energy: 27.520116925239563 kJ/mol
Temperature: 137.91288640207276 K
Total Energy: -2899508.4278625194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4112 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899535.8564345916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8564345916 kJ/mol
Kinetic Energy: 26.991766646504402 kJ/mol
Temperature: 135.2651392224495 K
Total Energy: -2899508.864667945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4114 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899536.090337269 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.090337269 kJ/mol
Kinetic Energy: 27.083397060632706 kJ/mol
Temperature: 135.72433112664748 K
Total Energy: -2899509.0069402084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4116 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899537.41062726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.41062726 kJ/mol
Kinetic Energy: 28.37859096378088 kJ/mol
Temperature: 142.21499866700628 K
Total Energy: -2899509.032036296 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4118 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899538.8516781344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8516781344 kJ/mol
Kinetic Energy: 29.627918917685747 kJ/mol
Temperature: 148.47581596854164 K
Total Energy: -2899509.2237592167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4120 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899538.9737090254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9737090254 kJ/mol
Kinetic Energy: 30.495059579610825 kJ/mol
Temperature: 152.82135970033485 K
Total Energy: -2899508.478649446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4122 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899538.0552343074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0552343074 kJ/mol
Kinetic Energy: 29.021076168864965 kJ/mol
Temperature: 145.43471569598844 K
Total Energy: -2899509.0341581386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4124 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899537.2998899138 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2998899138 kJ/mol
Kinetic Energy: 28.062512098113075 kJ/mol
Temperature: 140.6310174356271 K
Total Energy: -2899509.237377816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4126 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899537.8585561914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8585561914 kJ/mol
Kinetic Energy: 29.598868288099766 kJ/mol
Temperature: 148.33023315038415 K
Total Energy: -2899508.2596879033 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4128 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899539.3149241456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.3149241456 kJ/mol
Kinetic Energy: 29.71440362930298 kJ/mol
Temperature: 148.90922096609978 K
Total Energy: -2899509.6005205163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4130 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899540.1598160737 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1598160737 kJ/mol
Kinetic Energy: 30.89286109805107 kJ/mol
Temperature: 154.81488159460073 K
Total Energy: -2899509.2669549757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4132 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899539.4246355966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4246355966 kJ/mol
Kinetic Energy: 29.63553822040558 kJ/mol
Temperature: 148.51399894695405 K
Total Energy: -2899509.789097376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4134 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899538.400099816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.400099816 kJ/mol
Kinetic Energy: 28.26121450215578 kJ/mol
Temperature: 141.62678435591323 K
Total Energy: -2899510.1388853136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4136 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899538.659150247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.659150247 kJ/mol
Kinetic Energy: 28.23318238556385 kJ/mol
Temperature: 141.4863056609406 K
Total Energy: -2899510.4259678614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4138 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899540.126563677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.126563677 kJ/mol
Kinetic Energy: 30.82075935602188 kJ/mol
Temperature: 154.45355466474516 K
Total Energy: -2899509.305804321 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4140 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899541.1612816555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.1612816555 kJ/mol
Kinetic Energy: 31.61389073729515 kJ/mol
Temperature: 158.42821212657958 K
Total Energy: -2899509.5473909182 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4142 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899541.0006496236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.0006496236 kJ/mol
Kinetic Energy: 31.458491504192352 kJ/mol
Temperature: 157.6494524708668 K
Total Energy: -2899509.5421581194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4144 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899540.4032507394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4032507394 kJ/mol
Kinetic Energy: 30.885749995708466 kJ/mol
Temperature: 154.77924538519676 K
Total Energy: -2899509.5175007437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4146 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899540.9020735994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.9020735994 kJ/mol
Kinetic Energy: 31.293368697166443 kJ/mol
Temperature: 156.8219646011888 K
Total Energy: -2899509.608704902 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4148 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899542.653722649 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.653722649 kJ/mol
Kinetic Energy: 32.74256283044815 kJ/mol
Temperature: 164.08438090635102 K
Total Energy: -2899509.9111598185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4150 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899543.7857058044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.7857058044 kJ/mol
Kinetic Energy: 34.03317528963089 kJ/mol
Temperature: 170.5520892360757 K
Total Energy: -2899509.7525305147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4152 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899543.0387685527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.0387685527 kJ/mol
Kinetic Energy: 33.15331298112869 kJ/mol
Temperature: 166.14279290453865 K
Total Energy: -2899509.8854555716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4154 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899541.327898886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.327898886 kJ/mol
Kinetic Energy: 30.619356483221054 kJ/mol
Temperature: 153.44425475540658 K
Total Energy: -2899510.708542403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4156 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899540.5773699246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.5773699246 kJ/mol
Kinetic Energy: 29.55091193318367 kJ/mol
Temperature: 148.08990716100817 K
Total Energy: -2899511.0264579915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4158 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899540.832704754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.832704754 kJ/mol
Kinetic Energy: 29.67689698934555 kJ/mol
Temperature: 148.72126213620732 K
Total Energy: -2899511.1558077647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4160 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899540.783796609 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.783796609 kJ/mol
Kinetic Energy: 29.686949968338013 kJ/mol
Temperature: 148.77164111364974 K
Total Energy: -2899511.0968466406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4162 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899539.497564953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.497564953 kJ/mol
Kinetic Energy: 28.523000717163086 kJ/mol
Temperature: 142.93868621410698 K
Total Energy: -2899510.9745642357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4164 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899537.8193268846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8193268846 kJ/mol
Kinetic Energy: 26.979229494929314 kJ/mol
Temperature: 135.20231119138853 K
Total Energy: -2899510.8400973896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4166 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899537.0680090846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0680090846 kJ/mol
Kinetic Energy: 26.248340398073196 kJ/mol
Temperature: 131.53957148497452 K
Total Energy: -2899510.8196686865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4168 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899537.40762114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.40762114 kJ/mol
Kinetic Energy: 25.447981223464012 kJ/mol
Temperature: 127.52869303454538 K
Total Energy: -2899511.9596399167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4170 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899537.89838107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.89838107 kJ/mol
Kinetic Energy: 25.74309514462948 kJ/mol
Temperature: 129.00761163056472 K
Total Energy: -2899512.155285925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4172 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899537.259522245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.259522245 kJ/mol
Kinetic Energy: 25.178168535232544 kJ/mol
Temperature: 126.17656772479506 K
Total Energy: -2899512.0813537096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4174 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899535.351273482 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.351273482 kJ/mol
Kinetic Energy: 23.992717683315277 kJ/mol
Temperature: 120.23586081864943 K
Total Energy: -2899511.358555799 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.42953791116633105 kJ/mol
Step: 4176 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899534.213010951 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.213010951 kJ/mol
Kinetic Energy: 22.78138107061386 kJ/mol
Temperature: 114.16543135368785 K
Total Energy: -2899511.4316298803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4178 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899534.6891013687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6891013687 kJ/mol
Kinetic Energy: 22.663509592413902 kJ/mol
Temperature: 113.57473634220966 K
Total Energy: -2899512.0255917762 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4180 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899535.931190249 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.931190249 kJ/mol
Kinetic Energy: 24.260512687265873 kJ/mol
Temperature: 121.57787481005835 K
Total Energy: -2899511.670677562 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4182 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899536.4648481444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4648481444 kJ/mol
Kinetic Energy: 24.100885324180126 kJ/mol
Temperature: 120.77792652307572 K
Total Energy: -2899512.3639628203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4184 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899536.221051316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.221051316 kJ/mol
Kinetic Energy: 24.94902522303164 kJ/mol
Temperature: 125.02825081643284 K
Total Energy: -2899511.2720260927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4186 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899536.519824723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.519824723 kJ/mol
Kinetic Energy: 25.350294828414917 kJ/mol
Temperature: 127.03915250170418 K
Total Energy: -2899511.1695298944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4188 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899538.192876275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.192876275 kJ/mol
Kinetic Energy: 27.368856012821198 kJ/mol
Temperature: 137.15486531196993 K
Total Energy: -2899510.8240202623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4190 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899540.18730819 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.18730819 kJ/mol
Kinetic Energy: 29.301636934280396 kJ/mol
Temperature: 146.84070336220108 K
Total Energy: -2899510.8856712556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4192 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899540.6566183977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.6566183977 kJ/mol
Kinetic Energy: 29.142102479934692 kJ/mol
Temperature: 146.04122067325883 K
Total Energy: -2899511.5145159177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4194 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899539.280036401 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.280036401 kJ/mol
Kinetic Energy: 28.25706434249878 kJ/mol
Temperature: 141.60598646109028 K
Total Energy: -2899511.0229720585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4196 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899537.835615924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.835615924 kJ/mol
Kinetic Energy: 26.624061055481434 kJ/mol
Temperature: 133.42243849766993 K
Total Energy: -2899511.2115548686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4198 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899537.5759002944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5759002944 kJ/mol
Kinetic Energy: 27.272731088101864 kJ/mol
Temperature: 136.6731498505408 K
Total Energy: -2899510.3031692063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4200 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899537.8599985214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8599985214 kJ/mol
Kinetic Energy: 27.448267206549644 kJ/mol
Temperature: 137.55282244890637 K
Total Energy: -2899510.411731315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4202 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899537.745198445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.745198445 kJ/mol
Kinetic Energy: 27.341202199459076 kJ/mol
Temperature: 137.01628242617932 K
Total Energy: -2899510.4039962455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4204 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899537.0590064875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0590064875 kJ/mol
Kinetic Energy: 26.61666664481163 kJ/mol
Temperature: 133.38538253161116 K
Total Energy: -2899510.4423398427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4206 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899536.9014994954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9014994954 kJ/mol
Kinetic Energy: 26.91024249792099 kJ/mol
Temperature: 134.85659333315866 K
Total Energy: -2899509.9912569975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4208 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899538.169860516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.169860516 kJ/mol
Kinetic Energy: 27.834994040429592 kJ/mol
Temperature: 139.4908452434463 K
Total Energy: -2899510.334866476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4210 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899540.0001480277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.0001480277 kJ/mol
Kinetic Energy: 30.051125690340996 kJ/mol
Temperature: 150.59665243592823 K
Total Energy: -2899509.9490223373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4212 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899540.727094565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.727094565 kJ/mol
Kinetic Energy: 30.127579517662525 kJ/mol
Temperature: 150.97978918026115 K
Total Energy: -2899510.5995150474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4214 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899539.553033544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.553033544 kJ/mol
Kinetic Energy: 29.799692165106535 kJ/mol
Temperature: 149.33663151023475 K
Total Energy: -2899509.753341379 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4216 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899537.630634232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.630634232 kJ/mol
Kinetic Energy: 27.71000835299492 kJ/mol
Temperature: 138.8644984528462 K
Total Energy: -2899509.920625879 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4218 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899536.638700123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.638700123 kJ/mol
Kinetic Energy: 25.95090465247631 kJ/mol
Temperature: 130.04901741844006 K
Total Energy: -2899510.6877954705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4220 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899536.3101582024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3101582024 kJ/mol
Kinetic Energy: 24.53255272656679 kJ/mol
Temperature: 122.94116215141824 K
Total Energy: -2899511.777605476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4222 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899535.5891177393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5891177393 kJ/mol
Kinetic Energy: 24.153066650032997 kJ/mol
Temperature: 121.03942531264141 K
Total Energy: -2899511.4360510893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4224 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899534.3371968577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3371968577 kJ/mol
Kinetic Energy: 22.59900411963463 kJ/mol
Temperature: 113.25147696203017 K
Total Energy: -2899511.738192738 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4226 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899533.1257565273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1257565273 kJ/mol
Kinetic Energy: 21.41030292212963 kJ/mol
Temperature: 107.29448144261207 K
Total Energy: -2899511.715453605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4228 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899533.5501314905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5501314905 kJ/mol
Kinetic Energy: 21.29834020882845 kJ/mol
Temperature: 106.73339730904095 K
Total Energy: -2899512.2517912816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4230 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899535.7914149216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7914149216 kJ/mol
Kinetic Energy: 22.384249083697796 kJ/mol
Temperature: 112.1752647149715 K
Total Energy: -2899513.407165838 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4232 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899538.381169613 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.381169613 kJ/mol
Kinetic Energy: 24.10941854119301 kJ/mol
Temperature: 120.82068944416864 K
Total Energy: -2899514.271751072 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4234 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899539.8149435995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8149435995 kJ/mol
Kinetic Energy: 25.07162493467331 kJ/mol
Temperature: 125.64264065171213 K
Total Energy: -2899514.743318665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4236 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899540.195116331 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.195116331 kJ/mol
Kinetic Energy: 25.885403096675873 kJ/mol
Temperature: 129.72076631947834 K
Total Energy: -2899514.309713234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4238 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899541.0945877163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.0945877163 kJ/mol
Kinetic Energy: 25.62059512734413 kJ/mol
Temperature: 128.39372139841126 K
Total Energy: -2899515.473992589 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4240 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899543.029429695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.029429695 kJ/mol
Kinetic Energy: 27.951558232307434 kJ/mol
Temperature: 140.07498898806296 K
Total Energy: -2899515.077871463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4242 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899544.7203154713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.7203154713 kJ/mol
Kinetic Energy: 29.62489825487137 kJ/mol
Temperature: 148.46067837560517 K
Total Energy: -2899515.0954172164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4244 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899545.1089240825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.1089240825 kJ/mol
Kinetic Energy: 30.182661294937134 kJ/mol
Temperature: 151.255823141626 K
Total Energy: -2899514.9262627875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4246 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899544.3505338863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.3505338863 kJ/mol
Kinetic Energy: 30.173688113689423 kJ/mol
Temperature: 151.21085540658902 K
Total Energy: -2899514.1768457727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4248 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899543.6726266746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.6726266746 kJ/mol
Kinetic Energy: 30.135000690817833 kJ/mol
Temperature: 151.0169792624515 K
Total Energy: -2899513.537625984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4250 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899544.0264294855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.0264294855 kJ/mol
Kinetic Energy: 29.88455330580473 kJ/mol
Temperature: 149.7619002287091 K
Total Energy: -2899514.1418761797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4252 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899544.5947676017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.5947676017 kJ/mol
Kinetic Energy: 30.15408094227314 kJ/mol
Temperature: 151.11259704484058 K
Total Energy: -2899514.4406866594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4254 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899543.897268025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.897268025 kJ/mol
Kinetic Energy: 29.11714369803667 kJ/mol
Temperature: 145.91614352834748 K
Total Energy: -2899514.780124327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4256 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899542.117180704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.117180704 kJ/mol
Kinetic Energy: 27.623014390468597 kJ/mol
Temperature: 138.42854142169872 K
Total Energy: -2899514.4941663137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4258 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899540.681694984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.681694984 kJ/mol
Kinetic Energy: 26.546431351453066 kJ/mol
Temperature: 133.03340902580484 K
Total Energy: -2899514.1352636325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4260 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899540.6785729933 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.6785729933 kJ/mol
Kinetic Energy: 25.873976603150368 kJ/mol
Temperature: 129.66350418255365 K
Total Energy: -2899514.80459639 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4262 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899541.322185079 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.322185079 kJ/mol
Kinetic Energy: 26.965692564845085 kJ/mol
Temperature: 135.13447292216856 K
Total Energy: -2899514.3564925143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4264 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899541.3524956047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.3524956047 kJ/mol
Kinetic Energy: 26.69193345308304 kJ/mol
Temperature: 133.7625707102508 K
Total Energy: -2899514.6605621516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4266 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899540.672671928 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.672671928 kJ/mol
Kinetic Energy: 25.989312529563904 kJ/mol
Temperature: 130.2414926613366 K
Total Energy: -2899514.6833593985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4268 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899540.4320702986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4320702986 kJ/mol
Kinetic Energy: 25.718763023614883 kJ/mol
Temperature: 128.88567490149762 K
Total Energy: -2899514.713307275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4270 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899541.3864183268 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.3864183268 kJ/mol
Kinetic Energy: 26.497358433902264 kJ/mol
Temperature: 132.787487552361 K
Total Energy: -2899514.889059893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4272 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899542.701779154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.701779154 kJ/mol
Kinetic Energy: 27.88454619050026 kJ/mol
Temperature: 139.73916831788085 K
Total Energy: -2899514.8172329636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4274 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899542.639745592 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.639745592 kJ/mol
Kinetic Energy: 27.579961851239204 kJ/mol
Temperature: 138.21279015987838 K
Total Energy: -2899515.059783741 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4276 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899541.1146216444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.1146216444 kJ/mol
Kinetic Energy: 25.817858025431633 kJ/mol
Temperature: 129.38227445322528 K
Total Energy: -2899515.296763619 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4278 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899539.5704620765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5704620765 kJ/mol
Kinetic Energy: 23.49290093034506 kJ/mol
Temperature: 117.73110506991873 K
Total Energy: -2899516.077561146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4280 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899539.2085730145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.2085730145 kJ/mol
Kinetic Energy: 22.789876564755104 kJ/mol
Temperature: 114.20800523233864 K
Total Energy: -2899516.4186964496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4282 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899539.1875176216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1875176216 kJ/mol
Kinetic Energy: 22.595509957522154 kJ/mol
Temperature: 113.23396649927317 K
Total Energy: -2899516.592007664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4284 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899538.5766094415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5766094415 kJ/mol
Kinetic Energy: 21.99686187505722 kJ/mol
Temperature: 110.23393255261193 K
Total Energy: -2899516.5797475665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4286 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899537.235794274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.235794274 kJ/mol
Kinetic Energy: 20.299332946538925 kJ/mol
Temperature: 101.72702413652648 K
Total Energy: -2899516.9364613276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4288 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899536.2893172773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2893172773 kJ/mol
Kinetic Energy: 19.245727628469467 kJ/mol
Temperature: 96.44704109945339 K
Total Energy: -2899517.043589649 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4290 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899536.7993003465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7993003465 kJ/mol
Kinetic Energy: 19.62666806578636 kJ/mol
Temperature: 98.35606624641626 K
Total Energy: -2899517.1726322807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4292 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899538.548798759 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.548798759 kJ/mol
Kinetic Energy: 21.43674529157579 kJ/mol
Temperature: 107.4269933612037 K
Total Energy: -2899517.1120534674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4294 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899539.88032008 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.88032008 kJ/mol
Kinetic Energy: 22.659793816506863 kJ/mol
Temperature: 113.55611529557838 K
Total Energy: -2899517.2205262636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4296 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899539.763594773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.763594773 kJ/mol
Kinetic Energy: 22.429469048976898 kJ/mol
Temperature: 112.401877703266 K
Total Energy: -2899517.334125724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4298 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899538.9234011928 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9234011928 kJ/mol
Kinetic Energy: 21.999031707644463 kJ/mol
Temperature: 110.24480633908342 K
Total Energy: -2899516.924369485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4300 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899538.5195318777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5195318777 kJ/mol
Kinetic Energy: 21.56878429558128 kJ/mol
Temperature: 108.08868677658856 K
Total Energy: -2899516.950747582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4302 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899538.6053990633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6053990633 kJ/mol
Kinetic Energy: 22.27354796230793 kJ/mol
Temperature: 111.62050285766193 K
Total Energy: -2899516.331851101 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4304 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899538.3409725376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.3409725376 kJ/mol
Kinetic Energy: 21.408393308520317 kJ/mol
Temperature: 107.28491170402816 K
Total Energy: -2899516.932579229 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4306 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899537.1516661863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1516661863 kJ/mol
Kinetic Energy: 19.966006696224213 kJ/mol
Temperature: 100.05661025640516 K
Total Energy: -2899517.18565949 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4308 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899535.6911564134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6911564134 kJ/mol
Kinetic Energy: 18.988618940114975 kJ/mol
Temperature: 95.15857995568918 K
Total Energy: -2899516.7025374733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4310 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899535.159939919 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.159939919 kJ/mol
Kinetic Energy: 18.668001785874367 kJ/mol
Temperature: 93.5518557803719 K
Total Energy: -2899516.4919381333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4312 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899535.9967004396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9967004396 kJ/mol
Kinetic Energy: 19.539131939411163 kJ/mol
Temperature: 97.91739224348031 K
Total Energy: -2899516.4575685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4314 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899536.894183822 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.894183822 kJ/mol
Kinetic Energy: 20.75842583179474 kJ/mol
Temperature: 104.02769840707134 K
Total Energy: -2899516.13575799 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4316 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899536.6291651702 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6291651702 kJ/mol
Kinetic Energy: 20.416389405727386 kJ/mol
Temperature: 102.3136348040081 K
Total Energy: -2899516.2127757645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4318 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899535.644950511 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.644950511 kJ/mol
Kinetic Energy: 19.509595723822713 kJ/mol
Temperature: 97.76937598481895 K
Total Energy: -2899516.135354787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4320 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899535.366310363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.366310363 kJ/mol
Kinetic Energy: 18.232531905174255 kJ/mol
Temperature: 91.36956460945616 K
Total Energy: -2899517.133778458 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4322 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899536.127655764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.127655764 kJ/mol
Kinetic Energy: 18.717885121703148 kJ/mol
Temperature: 93.801838541935 K
Total Energy: -2899517.4097706424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4324 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899536.903843263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.903843263 kJ/mol
Kinetic Energy: 19.441850751638412 kJ/mol
Temperature: 97.42988234536438 K
Total Energy: -2899517.4619925115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4326 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899537.084209567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.084209567 kJ/mol
Kinetic Energy: 19.39746654778719 kJ/mol
Temperature: 97.20745764853592 K
Total Energy: -2899517.686743019 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4328 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899537.25468918 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.25468918 kJ/mol
Kinetic Energy: 19.988810572773218 kJ/mol
Temperature: 100.17088842043235 K
Total Energy: -2899517.265878607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4330 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899538.165077973 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.165077973 kJ/mol
Kinetic Energy: 20.24366544932127 kJ/mol
Temperature: 101.44805492862224 K
Total Energy: -2899517.921412524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4332 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899540.4399075066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4399075066 kJ/mol
Kinetic Energy: 22.460017144680023 kJ/mol
Temperature: 112.55496484544456 K
Total Energy: -2899517.979890362 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4334 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899543.2256416543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.2256416543 kJ/mol
Kinetic Energy: 25.192868620157242 kJ/mol
Temperature: 126.25023496784597 K
Total Energy: -2899518.032773034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4336 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899545.2193435878 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.2193435878 kJ/mol
Kinetic Energy: 26.72689686715603 kJ/mol
Temperature: 133.93778454987134 K
Total Energy: -2899518.4924467206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4338 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899546.139355614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.139355614 kJ/mol
Kinetic Energy: 28.7923476472497 kJ/mol
Temperature: 144.28847744765056 K
Total Energy: -2899517.3470079666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4340 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899546.6027412065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.6027412065 kJ/mol
Kinetic Energy: 28.66587931662798 kJ/mol
Temperature: 143.65470061589238 K
Total Energy: -2899517.93686189 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4342 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899546.852783747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.852783747 kJ/mol
Kinetic Energy: 28.91815736889839 kJ/mol
Temperature: 144.91895376056547 K
Total Energy: -2899517.934626378 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4344 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899546.402645238 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.402645238 kJ/mol
Kinetic Energy: 28.13706725090742 kJ/mol
Temperature: 141.00463926092485 K
Total Energy: -2899518.2655779873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4346 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899544.9355833316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.9355833316 kJ/mol
Kinetic Energy: 26.81806419044733 kJ/mol
Temperature: 134.39465574467076 K
Total Energy: -2899518.117519141 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4348 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899542.787220093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.787220093 kJ/mol
Kinetic Energy: 25.14040993154049 kJ/mol
Temperature: 125.98734621691305 K
Total Energy: -2899517.6468101614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4350 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899540.864909236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.864909236 kJ/mol
Kinetic Energy: 23.280423045158386 kJ/mol
Temperature: 116.66630441800628 K
Total Energy: -2899517.5844861907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4352 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899539.8387102713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8387102713 kJ/mol
Kinetic Energy: 22.27030298858881 kJ/mol
Temperature: 111.60424116469316 K
Total Energy: -2899517.5684072827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4354 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899539.5383353457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5383353457 kJ/mol
Kinetic Energy: 22.328423261642456 kJ/mol
Temperature: 111.89550208618851 K
Total Energy: -2899517.209912084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4356 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899539.5003148946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5003148946 kJ/mol
Kinetic Energy: 22.873363256454468 kJ/mol
Temperature: 114.62638610839733 K
Total Energy: -2899516.626951638 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4358 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899539.0560375117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.0560375117 kJ/mol
Kinetic Energy: 22.614519983530045 kJ/mol
Temperature: 113.32923235749784 K
Total Energy: -2899516.441517528 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4360 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899538.573116397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.573116397 kJ/mol
Kinetic Energy: 21.722661212086678 kJ/mol
Temperature: 108.85981757387259 K
Total Energy: -2899516.850455185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4362 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899538.5901762005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5901762005 kJ/mol
Kinetic Energy: 22.189466506242752 kJ/mol
Temperature: 111.19914141031273 K
Total Energy: -2899516.4007096943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4364 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899538.9243224706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9243224706 kJ/mol
Kinetic Energy: 22.266862601041794 kJ/mol
Temperature: 111.58700018500403 K
Total Energy: -2899516.6574598695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4366 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899538.897981739 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.897981739 kJ/mol
Kinetic Energy: 22.36398610472679 kJ/mol
Temperature: 112.07371987326218 K
Total Energy: -2899516.5339956344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4368 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899538.18246235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.18246235 kJ/mol
Kinetic Energy: 21.772108644247055 kJ/mol
Temperature: 109.10761587040359 K
Total Energy: -2899516.4103537058 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4370 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899537.3404349186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3404349186 kJ/mol
Kinetic Energy: 20.646846666932106 kJ/mol
Temperature: 103.46853636824929 K
Total Energy: -2899516.6935882517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4372 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899537.074274224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.074274224 kJ/mol
Kinetic Energy: 20.975874304771423 kJ/mol
Temperature: 105.11740840479428 K
Total Energy: -2899516.0983999195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4374 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899537.601375141 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.601375141 kJ/mol
Kinetic Energy: 22.50672872364521 kJ/mol
Temperature: 112.7890528291907 K
Total Energy: -2899515.0946464175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4376 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899538.3950535855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.3950535855 kJ/mol
Kinetic Energy: 23.525660194456577 kJ/mol
Temperature: 117.89527314675868 K
Total Energy: -2899514.869393391 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4378 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899539.1314545963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1314545963 kJ/mol
Kinetic Energy: 24.544423952698708 kJ/mol
Temperature: 123.000652998257 K
Total Energy: -2899514.5870306436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4380 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899539.57697437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.57697437 kJ/mol
Kinetic Energy: 25.019809186458588 kJ/mol
Temperature: 125.38297389895857 K
Total Energy: -2899514.5571651836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4382 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899540.029262311 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.029262311 kJ/mol
Kinetic Energy: 24.81222517043352 kJ/mol
Temperature: 124.34269812910182 K
Total Energy: -2899515.2170371404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4384 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899540.6687374413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.6687374413 kJ/mol
Kinetic Energy: 25.543730348348618 kJ/mol
Temperature: 128.0085252321767 K
Total Energy: -2899515.125007093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4386 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899541.11276811 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.11276811 kJ/mol
Kinetic Energy: 25.830153733491898 kJ/mol
Temperature: 129.44389252678053 K
Total Energy: -2899515.2826143764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4388 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899540.6534665567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.6534665567 kJ/mol
Kinetic Energy: 25.374320700764656 kJ/mol
Temperature: 127.15955451209831 K
Total Energy: -2899515.279145856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4390 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899539.5096509783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5096509783 kJ/mol
Kinetic Energy: 23.820852644741535 kJ/mol
Temperature: 119.37458527953389 K
Total Energy: -2899515.6887983335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4392 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899538.6502670525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6502670525 kJ/mol
Kinetic Energy: 22.486028343439102 kJ/mol
Temperature: 112.68531601762118 K
Total Energy: -2899516.164238709 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4394 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899538.7903910787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7903910787 kJ/mol
Kinetic Energy: 22.89440295100212 kJ/mol
Temperature: 114.73182334225673 K
Total Energy: -2899515.8959881277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4396 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899539.5053928685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5053928685 kJ/mol
Kinetic Energy: 23.352490693330765 kJ/mol
Temperature: 117.02746049167638 K
Total Energy: -2899516.152902175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4398 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899539.7315513124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.7315513124 kJ/mol
Kinetic Energy: 23.74630580842495 kJ/mol
Temperature: 119.00100513100136 K
Total Energy: -2899515.985245504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4400 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899539.5555950697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5555950697 kJ/mol
Kinetic Energy: 23.182561457157135 kJ/mol
Temperature: 116.17588593229246 K
Total Energy: -2899516.3730336125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4402 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899539.6880062153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.6880062153 kJ/mol
Kinetic Energy: 24.432966619729996 kJ/mol
Temperature: 122.44210150146831 K
Total Energy: -2899515.2550395955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4404 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899540.1398659763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1398659763 kJ/mol
Kinetic Energy: 25.24502144753933 kJ/mol
Temperature: 126.51159094165348 K
Total Energy: -2899514.8948445288 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4406 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899540.1787776286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1787776286 kJ/mol
Kinetic Energy: 25.145355835556984 kJ/mol
Temperature: 126.01213186374135 K
Total Energy: -2899515.033421793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4408 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899538.9482161906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9482161906 kJ/mol
Kinetic Energy: 24.253227919340134 kJ/mol
Temperature: 121.54136830195966 K
Total Energy: -2899514.694988271 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4410 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899551.5866134455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899551.5866134455 kJ/mol
Kinetic Energy: 24.9167308062315 kJ/mol
Temperature: 124.866412251296 K
Total Energy: -2899526.6698826393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4412 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899549.368539013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899549.368539013 kJ/mol
Kinetic Energy: 23.12629082798958 kJ/mol
Temperature: 115.89389422022087 K
Total Energy: -2899526.242248185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4414 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899546.243510324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.243510324 kJ/mol
Kinetic Energy: 19.934635892510414 kJ/mol
Temperature: 99.89940023797843 K
Total Energy: -2899526.3088744315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4416 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899543.8545429073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.8545429073 kJ/mol
Kinetic Energy: 17.33322311937809 kJ/mol
Temperature: 86.86281521035953 K
Total Energy: -2899526.521319788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4418 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899542.4676583926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.4676583926 kJ/mol
Kinetic Energy: 16.790914431214333 kJ/mol
Temperature: 84.14511758179343 K
Total Energy: -2899525.6767439614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4420 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899541.286040962 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.286040962 kJ/mol
Kinetic Energy: 15.795485317707062 kJ/mol
Temperature: 79.15667575847624 K
Total Energy: -2899525.4905556445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4422 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899539.54513289 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.54513289 kJ/mol
Kinetic Energy: 14.237417936325073 kJ/mol
Temperature: 71.34865770539021 K
Total Energy: -2899525.3077149536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4424 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899537.4535208885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4535208885 kJ/mol
Kinetic Energy: 12.514290690422058 kJ/mol
Temperature: 62.71346720943012 K
Total Energy: -2899524.939230198 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4426 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899536.592299123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.592299123 kJ/mol
Kinetic Energy: 11.417303636670113 kJ/mol
Temperature: 57.216083192508115 K
Total Energy: -2899525.174995486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4428 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899537.7691859026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.7691859026 kJ/mol
Kinetic Energy: 12.971364706754684 kJ/mol
Temperature: 65.00402422497855 K
Total Energy: -2899524.797821196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4430 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899539.137374155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.137374155 kJ/mol
Kinetic Energy: 15.01084217429161 kJ/mol
Temperature: 75.22455581153025 K
Total Energy: -2899524.126531981 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4432 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899538.7731893244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7731893244 kJ/mol
Kinetic Energy: 14.781319618225098 kJ/mol
Temperature: 74.07433838013252 K
Total Energy: -2899523.991869706 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4434 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899537.3256654097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3256654097 kJ/mol
Kinetic Energy: 13.791011825203896 kJ/mol
Temperature: 69.11156127663983 K
Total Energy: -2899523.5346535845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4436 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899536.862536488 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.862536488 kJ/mol
Kinetic Energy: 13.806401282548904 kJ/mol
Temperature: 69.1886832048779 K
Total Energy: -2899523.0561352056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4438 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899537.913321949 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.913321949 kJ/mol
Kinetic Energy: 14.853910632431507 kJ/mol
Temperature: 74.43811722319688 K
Total Energy: -2899523.0594113166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4440 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899539.4422219996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4422219996 kJ/mol
Kinetic Energy: 16.39342124015093 kJ/mol
Temperature: 82.15314082334994 K
Total Energy: -2899523.0488007595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4442 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899539.800807519 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.800807519 kJ/mol
Kinetic Energy: 16.67232545465231 kJ/mol
Temperature: 83.55082693624254 K
Total Energy: -2899523.128482064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4444 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899539.208485172 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.208485172 kJ/mol
Kinetic Energy: 16.384525790810585 kJ/mol
Temperature: 82.10856262996134 K
Total Energy: -2899522.8239593813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4446 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899539.2688124483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.2688124483 kJ/mol
Kinetic Energy: 16.639349564909935 kJ/mol
Temperature: 83.3855732729532 K
Total Energy: -2899522.6294628833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4448 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899541.1706104856 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.1706104856 kJ/mol
Kinetic Energy: 18.92908189818263 kJ/mol
Temperature: 94.86021911212748 K
Total Energy: -2899522.2415285874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4450 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899543.441616277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.441616277 kJ/mol
Kinetic Energy: 20.47644428536296 kJ/mol
Temperature: 102.61459071257384 K
Total Energy: -2899522.965171992 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4452 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899543.839902966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.839902966 kJ/mol
Kinetic Energy: 20.27754107862711 kJ/mol
Temperature: 101.61781750008755 K
Total Energy: -2899523.562361887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4454 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899542.655049503 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.655049503 kJ/mol
Kinetic Energy: 19.60575652983971 kJ/mol
Temperature: 98.25127125992191 K
Total Energy: -2899523.0492929732 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4456 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899542.0086559434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.0086559434 kJ/mol
Kinetic Energy: 18.717637673020363 kJ/mol
Temperature: 93.80059849044206 K
Total Energy: -2899523.2910182704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4458 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899542.599780043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.599780043 kJ/mol
Kinetic Energy: 19.510701432824135 kJ/mol
Temperature: 97.77491707755199 K
Total Energy: -2899523.0890786103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4460 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899543.547318018 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.547318018 kJ/mol
Kinetic Energy: 21.184254989027977 kJ/mol
Temperature: 106.16167655650054 K
Total Energy: -2899522.363063029 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4462 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899543.3673235024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.3673235024 kJ/mol
Kinetic Energy: 20.763123031705618 kJ/mol
Temperature: 104.05123771104584 K
Total Energy: -2899522.6042004707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4464 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899541.8765987237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.8765987237 kJ/mol
Kinetic Energy: 19.6040921472013 kJ/mol
Temperature: 98.24293045910467 K
Total Energy: -2899522.2725065765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4466 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899540.5635573007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.5635573007 kJ/mol
Kinetic Energy: 18.688681975007057 kJ/mol
Temperature: 93.65549140744346 K
Total Energy: -2899521.8748753257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4468 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899541.300296997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.300296997 kJ/mol
Kinetic Energy: 19.35188902914524 kJ/mol
Temperature: 96.9790528358663 K
Total Energy: -2899521.948407968 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4470 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899543.484587306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.484587306 kJ/mol
Kinetic Energy: 20.9761512465775 kJ/mol
Temperature: 105.11879625659539 K
Total Energy: -2899522.5084360596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4472 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899544.5148414485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.5148414485 kJ/mol
Kinetic Energy: 22.100311756134033 kJ/mol
Temperature: 110.75235592036185 K
Total Energy: -2899522.4145296924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4474 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899543.6918004965 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.6918004965 kJ/mol
Kinetic Energy: 21.070930570364 kJ/mol
Temperature: 105.59376844331035 K
Total Energy: -2899522.620869926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4476 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899542.441745595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.441745595 kJ/mol
Kinetic Energy: 19.931841917335987 kJ/mol
Temperature: 99.88539865572179 K
Total Energy: -2899522.5099036777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4478 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899542.276347803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.276347803 kJ/mol
Kinetic Energy: 19.380048025399446 kJ/mol
Temperature: 97.12016736899682 K
Total Energy: -2899522.8962997776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4480 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899542.8084113584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.8084113584 kJ/mol
Kinetic Energy: 19.35729132592678 kJ/mol
Temperature: 97.00612562572277 K
Total Energy: -2899523.4511200325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4482 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899542.4786685645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.4786685645 kJ/mol
Kinetic Energy: 19.536992073059082 kJ/mol
Temperature: 97.90666862824524 K
Total Energy: -2899522.9416764914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4484 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899540.2459286395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.2459286395 kJ/mol
Kinetic Energy: 17.200795114040375 kJ/mol
Temperature: 86.19917237387713 K
Total Energy: -2899523.0451335255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4486 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899537.343388365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.343388365 kJ/mol
Kinetic Energy: 14.463172167539597 kJ/mol
Temperature: 72.47999074909983 K
Total Energy: -2899522.8802161976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4488 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899536.028794167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.028794167 kJ/mol
Kinetic Energy: 13.103030912578106 kJ/mol
Temperature: 65.66384941889201 K
Total Energy: -2899522.9257632545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4490 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899536.7036795774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7036795774 kJ/mol
Kinetic Energy: 13.58573354035616 kJ/mol
Temperature: 68.08284032839947 K
Total Energy: -2899523.117946037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4492 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899537.2433097637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2433097637 kJ/mol
Kinetic Energy: 13.883507706224918 kJ/mol
Temperature: 69.57509033672943 K
Total Energy: -2899523.3598020575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4494 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899536.4495146284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4495146284 kJ/mol
Kinetic Energy: 13.192654490470886 kJ/mol
Temperature: 66.11298436808035 K
Total Energy: -2899523.256860138 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4496 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899535.7701452603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7701452603 kJ/mol
Kinetic Energy: 12.36939725279808 kJ/mol
Temperature: 61.98735575221045 K
Total Energy: -2899523.4007480075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4498 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899536.834416182 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.834416182 kJ/mol
Kinetic Energy: 13.772077955305576 kJ/mol
Temperature: 69.01667706319219 K
Total Energy: -2899523.0623382265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4500 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899539.229503859 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.229503859 kJ/mol
Kinetic Energy: 16.734343819320202 kJ/mol
Temperature: 83.86162255184696 K
Total Energy: -2899522.4951600395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4502 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899541.1420636205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.1420636205 kJ/mol
Kinetic Energy: 18.66936792433262 kJ/mol
Temperature: 93.55870197577558 K
Total Energy: -2899522.472695696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4504 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899541.5843200795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.5843200795 kJ/mol
Kinetic Energy: 19.680375039577484 kJ/mol
Temperature: 98.62521058891944 K
Total Energy: -2899521.90394504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4506 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899541.053217078 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.053217078 kJ/mol
Kinetic Energy: 19.248292729258537 kJ/mol
Temperature: 96.4598957124877 K
Total Energy: -2899521.804924349 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4508 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899541.1103417166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.1103417166 kJ/mol
Kinetic Energy: 19.441858772188425 kJ/mol
Temperature: 97.42992253913266 K
Total Energy: -2899521.6684829444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4510 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899542.515847481 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.515847481 kJ/mol
Kinetic Energy: 21.326272927224636 kJ/mol
Temperature: 106.87337788505157 K
Total Energy: -2899521.1895745536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4512 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899543.5755066425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.5755066425 kJ/mol
Kinetic Energy: 23.374053806066513 kJ/mol
Temperature: 117.13552075629222 K
Total Energy: -2899520.2014528364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4514 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899542.529822214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.529822214 kJ/mol
Kinetic Energy: 22.377204060554504 kJ/mol
Temperature: 112.13995965143924 K
Total Energy: -2899520.1526181535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4516 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899540.2356780707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.2356780707 kJ/mol
Kinetic Energy: 19.789987206459045 kJ/mol
Temperature: 99.17451531609368 K
Total Energy: -2899520.445690864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4518 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899538.800531798 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.800531798 kJ/mol
Kinetic Energy: 18.579816978424788 kJ/mol
Temperature: 93.10993101074897 K
Total Energy: -2899520.2207148196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4520 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899538.9227082934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9227082934 kJ/mol
Kinetic Energy: 18.445419304072857 kJ/mol
Temperature: 92.4364174771418 K
Total Energy: -2899520.4772889894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4522 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899539.2456966196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.2456966196 kJ/mol
Kinetic Energy: 19.19769987463951 kJ/mol
Temperature: 96.20635730526418 K
Total Energy: -2899520.047996745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4524 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899538.3984704646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.3984704646 kJ/mol
Kinetic Energy: 18.118867993354797 kJ/mol
Temperature: 90.79995517787721 K
Total Energy: -2899520.2796024713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4526 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899536.3496658583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3496658583 kJ/mol
Kinetic Energy: 15.822492170613259 kJ/mol
Temperature: 79.29201650019795 K
Total Energy: -2899520.5271736877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4528 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899534.6942522824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6942522824 kJ/mol
Kinetic Energy: 14.746297493577003 kJ/mol
Temperature: 73.89883032138142 K
Total Energy: -2899519.947954789 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4530 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899535.430523206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.430523206 kJ/mol
Kinetic Energy: 15.169511422514915 kJ/mol
Temperature: 76.01970265139174 K
Total Energy: -2899520.2610117835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4532 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899537.4009510307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4009510307 kJ/mol
Kinetic Energy: 17.253373742103577 kJ/mol
Temperature: 86.46266218313033 K
Total Energy: -2899520.1475772886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4534 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899538.2486177133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2486177133 kJ/mol
Kinetic Energy: 18.004850417375565 kJ/mol
Temperature: 90.22857341207366 K
Total Energy: -2899520.243767296 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4536 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899537.6800100263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6800100263 kJ/mol
Kinetic Energy: 17.54450085759163 kJ/mol
Temperature: 87.92160150798632 K
Total Energy: -2899520.1355091687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4538 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899537.3348844945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3348844945 kJ/mol
Kinetic Energy: 17.167314738035202 kJ/mol
Temperature: 86.0313905542997 K
Total Energy: -2899520.1675697565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4540 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899538.485982862 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.485982862 kJ/mol
Kinetic Energy: 17.897171273827553 kJ/mol
Temperature: 89.68895573776103 K
Total Energy: -2899520.588811588 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4542 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899540.6325783124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.6325783124 kJ/mol
Kinetic Energy: 19.505395710468292 kJ/mol
Temperature: 97.74832825576283 K
Total Energy: -2899521.127182602 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4544 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899541.810822746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.810822746 kJ/mol
Kinetic Energy: 20.085321009159088 kJ/mol
Temperature: 100.65453581502942 K
Total Energy: -2899521.7255017366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4546 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899540.8836355144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.8836355144 kJ/mol
Kinetic Energy: 19.07405799627304 kJ/mol
Temperature: 95.58674480972077 K
Total Energy: -2899521.809577518 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4548 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899538.7887822906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7887822906 kJ/mol
Kinetic Energy: 17.14271292090416 kJ/mol
Temperature: 85.90810228410467 K
Total Energy: -2899521.6460693697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4550 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899537.628757109 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.628757109 kJ/mol
Kinetic Energy: 16.418394833803177 kJ/mol
Temperature: 82.2782921951181 K
Total Energy: -2899521.210362275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4552 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899538.247315326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.247315326 kJ/mol
Kinetic Energy: 16.962945863604546 kJ/mol
Temperature: 85.00722697824945 K
Total Energy: -2899521.284369462 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4554 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899538.6303279186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6303279186 kJ/mol
Kinetic Energy: 17.27503603696823 kJ/mol
Temperature: 86.57121948392208 K
Total Energy: -2899521.3552918816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4556 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899537.215971767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.215971767 kJ/mol
Kinetic Energy: 16.40454737097025 kJ/mol
Temperature: 82.20889773818965 K
Total Energy: -2899520.811424396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4558 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899535.0999095584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0999095584 kJ/mol
Kinetic Energy: 13.826319821178913 kJ/mol
Temperature: 69.2885019361296 K
Total Energy: -2899521.2735897372 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4560 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899534.836602286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.836602286 kJ/mol
Kinetic Energy: 13.27826128154993 kJ/mol
Temperature: 66.54198980019399 K
Total Energy: -2899521.5583410044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4562 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899537.1656370503 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1656370503 kJ/mol
Kinetic Energy: 15.415437005460262 kJ/mol
Temperature: 77.25212136081225 K
Total Energy: -2899521.750200045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4564 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899540.261883278 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.261883278 kJ/mol
Kinetic Energy: 19.100047543644905 kJ/mol
Temperature: 95.71698747925863 K
Total Energy: -2899521.1618357343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4566 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899541.532246833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.532246833 kJ/mol
Kinetic Energy: 20.352439731359482 kJ/mol
Temperature: 101.9931607231563 K
Total Energy: -2899521.179807102 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4568 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899540.9738760423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.9738760423 kJ/mol
Kinetic Energy: 18.891854375600815 kJ/mol
Temperature: 94.67365903657243 K
Total Energy: -2899522.0820216667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4570 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899541.398915825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.398915825 kJ/mol
Kinetic Energy: 19.78221306204796 kJ/mol
Temperature: 99.13555637206186 K
Total Energy: -2899521.616702763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4572 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899543.549309206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.549309206 kJ/mol
Kinetic Energy: 22.230549812316895 kJ/mol
Temperature: 111.40502415924934 K
Total Energy: -2899521.318759394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4574 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899545.6070256494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.6070256494 kJ/mol
Kinetic Energy: 24.52476304769516 kJ/mol
Temperature: 122.90212535879667 K
Total Energy: -2899521.0822626017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4576 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899544.9420027076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.9420027076 kJ/mol
Kinetic Energy: 24.14637377858162 kJ/mol
Temperature: 121.00588500383077 K
Total Energy: -2899520.795628929 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4578 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899542.0671361974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.0671361974 kJ/mol
Kinetic Energy: 21.600853696465492 kJ/mol
Temperature: 108.24939770863661 K
Total Energy: -2899520.466282501 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4580 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899539.878273874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.878273874 kJ/mol
Kinetic Energy: 19.099051121622324 kJ/mol
Temperature: 95.71199406162229 K
Total Energy: -2899520.7792227524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4582 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899540.058224154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.058224154 kJ/mol
Kinetic Energy: 18.91680011153221 kJ/mol
Temperature: 94.7986708036034 K
Total Energy: -2899521.1414240426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4584 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899541.072056469 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.072056469 kJ/mol
Kinetic Energy: 20.18858577311039 kJ/mol
Temperature: 101.17203149641918 K
Total Energy: -2899520.883470696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4586 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899540.383490321 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.383490321 kJ/mol
Kinetic Energy: 20.258025631308556 kJ/mol
Temperature: 101.52001879972444 K
Total Energy: -2899520.12546469 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4588 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899537.822998315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.822998315 kJ/mol
Kinetic Energy: 17.236153319478035 kJ/mol
Temperature: 86.37636465046346 K
Total Energy: -2899520.5868449956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4590 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899535.755375831 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.755375831 kJ/mol
Kinetic Energy: 14.942108735442162 kJ/mol
Temperature: 74.8801086215049 K
Total Energy: -2899520.8132670955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4592 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899536.2722690096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2722690096 kJ/mol
Kinetic Energy: 14.95646370947361 kJ/mol
Temperature: 74.95204639372739 K
Total Energy: -2899521.3158053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4594 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899538.0561505686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0561505686 kJ/mol
Kinetic Energy: 16.645038597285748 kJ/mol
Temperature: 83.4140829946929 K
Total Energy: -2899521.4111119714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4596 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899537.901984512 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.901984512 kJ/mol
Kinetic Energy: 16.642095163464546 kJ/mol
Temperature: 83.39933242312674 K
Total Energy: -2899521.2598893484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4598 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899535.479960604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.479960604 kJ/mol
Kinetic Energy: 14.017894253134727 kJ/mol
Temperature: 70.24854810685036 K
Total Energy: -2899521.462066351 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.6326718186091589 kJ/mol
Step: 4600 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899533.8049148535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8049148535 kJ/mol
Kinetic Energy: 11.419665172696114 kJ/mol
Temperature: 57.22791767164834 K
Total Energy: -2899522.385249681 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4602 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899535.4261138826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4261138826 kJ/mol
Kinetic Energy: 13.052302703261375 kJ/mol
Temperature: 65.40963270215771 K
Total Energy: -2899522.3738111793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4604 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899538.6521772617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6521772617 kJ/mol
Kinetic Energy: 15.985525205731392 kJ/mol
Temperature: 80.1090317953405 K
Total Energy: -2899522.666652056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4606 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899540.4169790866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4169790866 kJ/mol
Kinetic Energy: 17.999107472598553 kJ/mol
Temperature: 90.19979351652317 K
Total Energy: -2899522.417871614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4608 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899539.930598846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.930598846 kJ/mol
Kinetic Energy: 17.47812409698963 kJ/mol
Temperature: 87.58896445308176 K
Total Energy: -2899522.452474749 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4610 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899539.5157439574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5157439574 kJ/mol
Kinetic Energy: 17.695287317037582 kJ/mol
Temperature: 88.67724494907462 K
Total Energy: -2899521.8204566403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4612 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899541.6811243803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.6811243803 kJ/mol
Kinetic Energy: 19.79721961915493 kJ/mol
Temperature: 99.21075945390929 K
Total Energy: -2899521.883904761 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4614 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899545.1696453085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.1696453085 kJ/mol
Kinetic Energy: 23.677851021289825 kJ/mol
Temperature: 118.65795436172263 K
Total Energy: -2899521.491794287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4616 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899546.768243992 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.768243992 kJ/mol
Kinetic Energy: 25.186557054519653 kJ/mol
Temperature: 126.21860551521098 K
Total Energy: -2899521.5816869373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4618 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899545.194349399 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.194349399 kJ/mol
Kinetic Energy: 23.100183933973312 kJ/mol
Temperature: 115.76306348579641 K
Total Energy: -2899522.094165465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4620 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899542.3793017347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.3793017347 kJ/mol
Kinetic Energy: 19.729189574718475 kJ/mol
Temperature: 98.8698372181579 K
Total Energy: -2899522.65011216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4622 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899541.124693376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.124693376 kJ/mol
Kinetic Energy: 18.342818409204483 kJ/mol
Temperature: 91.92224867483719 K
Total Energy: -2899522.781874967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4624 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899541.6762839775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.6762839775 kJ/mol
Kinetic Energy: 19.484692335128784 kJ/mol
Temperature: 97.64457643453716 K
Total Energy: -2899522.1915916423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4626 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899541.2974195625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.2974195625 kJ/mol
Kinetic Energy: 18.581890881061554 kJ/mol
Temperature: 93.12032405884285 K
Total Energy: -2899522.7155286814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4628 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899538.4431996415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4431996415 kJ/mol
Kinetic Energy: 15.7732243090868 kJ/mol
Temperature: 79.04511809462686 K
Total Energy: -2899522.6699753325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4630 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899534.5790979434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5790979434 kJ/mol
Kinetic Energy: 11.901368953287601 kJ/mol
Temperature: 59.64190301017846 K
Total Energy: -2899522.67772899 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4632 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899532.9083724357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9083724357 kJ/mol
Kinetic Energy: 10.284964779391885 kJ/mol
Temperature: 51.54153898120638 K
Total Energy: -2899522.6234076563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4634 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899534.5107260803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5107260803 kJ/mol
Kinetic Energy: 12.02128367871046 kJ/mol
Temperature: 60.242837444799676 K
Total Energy: -2899522.4894424016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4636 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899536.446974816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.446974816 kJ/mol
Kinetic Energy: 14.22200657427311 kJ/mol
Temperature: 71.27142600503997 K
Total Energy: -2899522.2249682415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4638 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899536.4543176405 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4543176405 kJ/mol
Kinetic Energy: 14.178521145135164 kJ/mol
Temperature: 71.05350538118729 K
Total Energy: -2899522.2757964954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4640 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899535.7025173404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7025173404 kJ/mol
Kinetic Energy: 13.83001091144979 kJ/mol
Temperature: 69.30699927444434 K
Total Energy: -2899521.872506429 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4642 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899537.0243233535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0243233535 kJ/mol
Kinetic Energy: 15.160517577081919 kJ/mol
Temperature: 75.97463136092854 K
Total Energy: -2899521.8638057765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4644 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899540.576787005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.576787005 kJ/mol
Kinetic Energy: 18.574791349470615 kJ/mol
Temperature: 93.08474583450358 K
Total Energy: -2899522.0019956557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4646 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899543.5658734953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.5658734953 kJ/mol
Kinetic Energy: 21.984058331232518 kJ/mol
Temperature: 110.16976953724985 K
Total Energy: -2899521.581815164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4648 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899543.6870809775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.6870809775 kJ/mol
Kinetic Energy: 21.683267783373594 kJ/mol
Temperature: 108.66240338868383 K
Total Energy: -2899522.003813194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4650 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899541.383760363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.383760363 kJ/mol
Kinetic Energy: 19.45519258826971 kJ/mol
Temperature: 97.49674293337443 K
Total Energy: -2899521.9285677746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4652 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899539.69264911 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.69264911 kJ/mol
Kinetic Energy: 18.15796834230423 kJ/mol
Temperature: 90.99590063834141 K
Total Energy: -2899521.534680768 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4654 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899540.1733100126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1733100126 kJ/mol
Kinetic Energy: 18.50903284549713 kJ/mol
Temperature: 92.75520707879619 K
Total Energy: -2899521.664277167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4656 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899541.1074093543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.1074093543 kJ/mol
Kinetic Energy: 19.41469356417656 kJ/mol
Temperature: 97.2937882248488 K
Total Energy: -2899521.69271579 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4658 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899540.1586176194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1586176194 kJ/mol
Kinetic Energy: 18.370890870690346 kJ/mol
Temperature: 92.06292955211848 K
Total Energy: -2899521.7877267487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4660 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899537.72094959 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.72094959 kJ/mol
Kinetic Energy: 16.144898891448975 kJ/mol
Temperature: 80.90770881671938 K
Total Energy: -2899521.5760506988 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4662 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899536.6964464635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6964464635 kJ/mol
Kinetic Energy: 15.124025017023087 kJ/mol
Temperature: 75.7917544384363 K
Total Energy: -2899521.5724214464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4664 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899538.7475160584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7475160584 kJ/mol
Kinetic Energy: 17.157808631658554 kJ/mol
Temperature: 85.98375214591611 K
Total Energy: -2899521.5897074267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4666 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899542.297779548 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.297779548 kJ/mol
Kinetic Energy: 21.312883913517 kJ/mol
Temperature: 106.80628087628835 K
Total Energy: -2899520.9848956345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4668 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899543.9539395156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.9539395156 kJ/mol
Kinetic Energy: 22.91567152738571 kJ/mol
Temperature: 114.83840758267593 K
Total Energy: -2899521.0382679882 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4670 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899543.0207567834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.0207567834 kJ/mol
Kinetic Energy: 22.751011341810226 kJ/mol
Temperature: 114.01323807013692 K
Total Energy: -2899520.2697454416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4672 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899542.179869096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.179869096 kJ/mol
Kinetic Energy: 21.459138497710228 kJ/mol
Temperature: 107.53921351281812 K
Total Energy: -2899520.720730598 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4674 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899543.4744330123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.4744330123 kJ/mol
Kinetic Energy: 22.438382178544998 kJ/mol
Temperature: 112.44654449843085 K
Total Energy: -2899521.0360508338 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4676 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899545.5069158133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.5069158133 kJ/mol
Kinetic Energy: 24.896382838487625 kJ/mol
Temperature: 124.76444150125896 K
Total Energy: -2899520.610532975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4678 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899545.088926476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.088926476 kJ/mol
Kinetic Energy: 24.078510530292988 kJ/mol
Temperature: 120.66579864164231 K
Total Energy: -2899521.0104159457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4680 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899541.8655842813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.8655842813 kJ/mol
Kinetic Energy: 21.250648573040962 kJ/mol
Temperature: 106.49439791937425 K
Total Energy: -2899520.614935708 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4682 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899538.664459974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.664459974 kJ/mol
Kinetic Energy: 18.184551998972893 kJ/mol
Temperature: 91.12912059639088 K
Total Energy: -2899520.479907975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4684 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899538.137352125 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.137352125 kJ/mol
Kinetic Energy: 17.131945729255676 kJ/mol
Temperature: 85.85414413840635 K
Total Energy: -2899521.0054063955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4686 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899539.980334605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.980334605 kJ/mol
Kinetic Energy: 19.396392658352852 kJ/mol
Temperature: 97.20207601473078 K
Total Energy: -2899520.5839419467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4688 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899540.9938015114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.9938015114 kJ/mol
Kinetic Energy: 20.69188690185547 kJ/mol
Temperature: 103.69424866516222 K
Total Energy: -2899520.3019146095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4690 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899539.1023046463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1023046463 kJ/mol
Kinetic Energy: 19.1443909406662 kJ/mol
Temperature: 95.93920767885636 K
Total Energy: -2899519.9579137056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4692 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899536.380585993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.380585993 kJ/mol
Kinetic Energy: 16.57440146803856 kJ/mol
Temperature: 83.06009574935888 K
Total Energy: -2899519.806184525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4694 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899536.275900654 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.275900654 kJ/mol
Kinetic Energy: 16.26849652826786 kJ/mol
Temperature: 81.52709960246617 K
Total Energy: -2899520.0074041258 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4696 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899538.3764523305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.3764523305 kJ/mol
Kinetic Energy: 18.916071012616158 kJ/mol
Temperature: 94.79501703511619 K
Total Energy: -2899519.460381318 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4698 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899539.3238235293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.3238235293 kJ/mol
Kinetic Energy: 19.68065669760108 kJ/mol
Temperature: 98.62662207532837 K
Total Energy: -2899519.6431668317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4700 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899537.308246689 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.308246689 kJ/mol
Kinetic Energy: 17.73618845269084 kJ/mol
Temperature: 88.88221477861376 K
Total Energy: -2899519.572058236 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4702 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899534.18428007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.18428007 kJ/mol
Kinetic Energy: 15.134844658896327 kJ/mol
Temperature: 75.8459754304702 K
Total Energy: -2899519.049435411 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4704 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899533.104963167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.104963167 kJ/mol
Kinetic Energy: 14.114332683384418 kJ/mol
Temperature: 70.73183465363178 K
Total Energy: -2899518.9906304837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4706 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899535.1149789663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1149789663 kJ/mol
Kinetic Energy: 17.01702106744051 kJ/mol
Temperature: 85.27821664969807 K
Total Energy: -2899518.097957899 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4708 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899537.7872186517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.7872186517 kJ/mol
Kinetic Energy: 19.452054753899574 kJ/mol
Temperature: 97.4810181529815 K
Total Energy: -2899518.335163898 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4710 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899538.453255564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.453255564 kJ/mol
Kinetic Energy: 20.101657457649708 kJ/mol
Temperature: 100.73640344557113 K
Total Energy: -2899518.3515981063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4712 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899537.540121409 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.540121409 kJ/mol
Kinetic Energy: 19.374953016638756 kJ/mol
Temperature: 97.094634506388 K
Total Energy: -2899518.1651683925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4714 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899537.971834275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.971834275 kJ/mol
Kinetic Energy: 19.22239224612713 kJ/mol
Temperature: 96.33009937486442 K
Total Energy: -2899518.749442029 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4716 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899540.9919710434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.9919710434 kJ/mol
Kinetic Energy: 21.997191846370697 kJ/mol
Temperature: 110.23558615373561 K
Total Energy: -2899518.994779197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4718 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899544.63358592 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.63358592 kJ/mol
Kinetic Energy: 25.985886305570602 kJ/mol
Temperature: 130.22432266014582 K
Total Energy: -2899518.6476996145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4720 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899545.8628386017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.8628386017 kJ/mol
Kinetic Energy: 27.08526223897934 kJ/mol
Temperature: 135.733678184661 K
Total Energy: -2899518.7775763627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4722 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899544.183244631 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.183244631 kJ/mol
Kinetic Energy: 25.270026609301567 kJ/mol
Temperature: 126.63690051221052 K
Total Energy: -2899518.913218022 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4724 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899541.6509534344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.6509534344 kJ/mol
Kinetic Energy: 22.67544301226735 kJ/mol
Temperature: 113.63453886343832 K
Total Energy: -2899518.975510422 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4726 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899541.177745398 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.177745398 kJ/mol
Kinetic Energy: 22.34473767876625 kJ/mol
Temperature: 111.97725930988135 K
Total Energy: -2899518.8330077194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4728 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899542.625768879 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.625768879 kJ/mol
Kinetic Energy: 24.15537717938423 kJ/mol
Temperature: 121.0510041795776 K
Total Energy: -2899518.4703916996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4730 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899542.366321709 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.366321709 kJ/mol
Kinetic Energy: 24.140534356236458 kJ/mol
Temperature: 120.97662162559988 K
Total Energy: -2899518.225787353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4732 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899538.609509566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.609509566 kJ/mol
Kinetic Energy: 20.659019023180008 kJ/mol
Temperature: 103.5295362829307 K
Total Energy: -2899517.9504905427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4734 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899534.6308845845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6308845845 kJ/mol
Kinetic Energy: 17.17415627837181 kJ/mol
Temperature: 86.06567589464987 K
Total Energy: -2899517.456728306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4736 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899534.2573550567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2573550567 kJ/mol
Kinetic Energy: 16.428488731384277 kJ/mol
Temperature: 82.32887622985307 K
Total Energy: -2899517.8288663253 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4738 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899536.736483158 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.736483158 kJ/mol
Kinetic Energy: 18.10659260302782 kJ/mol
Temperature: 90.73843892355661 K
Total Energy: -2899518.629890555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4740 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899538.1369893104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1369893104 kJ/mol
Kinetic Energy: 18.96411681175232 kJ/mol
Temperature: 95.03579126061686 K
Total Energy: -2899519.1728724986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4742 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899536.726655283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.726655283 kJ/mol
Kinetic Energy: 17.289098285138607 kJ/mol
Temperature: 86.64169030494901 K
Total Energy: -2899519.437556998 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4744 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899534.14540933 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.14540933 kJ/mol
Kinetic Energy: 13.87704048678279 kJ/mol
Temperature: 69.54268084869264 K
Total Energy: -2899520.268368843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4746 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899533.9224226368 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9224226368 kJ/mol
Kinetic Energy: 13.59270653501153 kJ/mol
Temperature: 68.1177844321037 K
Total Energy: -2899520.3297161018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4748 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899537.0201543295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0201543295 kJ/mol
Kinetic Energy: 16.918513227254152 kJ/mol
Temperature: 84.78455956930699 K
Total Energy: -2899520.101641102 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4750 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899539.898507669 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.898507669 kJ/mol
Kinetic Energy: 19.022432658821344 kJ/mol
Temperature: 95.32803227158782 K
Total Energy: -2899520.8760750103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4752 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899539.2330313064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.2330313064 kJ/mol
Kinetic Energy: 17.993644561618567 kJ/mol
Temperature: 90.17241696781686 K
Total Energy: -2899521.239386745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4754 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899536.2644242262 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2644242262 kJ/mol
Kinetic Energy: 15.383970014750957 kJ/mol
Temperature: 77.09442931586577 K
Total Energy: -2899520.8804542115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4756 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899534.837493955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.837493955 kJ/mol
Kinetic Energy: 13.968626193702221 kJ/mol
Temperature: 70.00164870950317 K
Total Energy: -2899520.8688677615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4758 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899536.3792685843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3792685843 kJ/mol
Kinetic Energy: 15.540770567953587 kJ/mol
Temperature: 77.88021147443587 K
Total Energy: -2899520.8384980164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4760 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899538.560412113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.560412113 kJ/mol
Kinetic Energy: 17.752754494547844 kJ/mol
Temperature: 88.96523298144203 K
Total Energy: -2899520.8076576185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4762 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899538.4912140826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4912140826 kJ/mol
Kinetic Energy: 18.159849144518375 kJ/mol
Temperature: 91.0053259929941 K
Total Energy: -2899520.331364938 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4764 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899536.4144251565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4144251565 kJ/mol
Kinetic Energy: 15.838194269686937 kJ/mol
Temperature: 79.37070518497734 K
Total Energy: -2899520.576230887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4766 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899535.196961193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.196961193 kJ/mol
Kinetic Energy: 14.624333120882511 kJ/mol
Temperature: 73.28762439074495 K
Total Energy: -2899520.572628072 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4768 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899537.092631443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.092631443 kJ/mol
Kinetic Energy: 16.234016105532646 kJ/mol
Temperature: 81.35430620058146 K
Total Energy: -2899520.8586153374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4770 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899540.997914126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.997914126 kJ/mol
Kinetic Energy: 20.377733066678047 kJ/mol
Temperature: 102.11991443172502 K
Total Energy: -2899520.6201810595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4772 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899543.2070184154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.2070184154 kJ/mol
Kinetic Energy: 21.9453082382679 kJ/mol
Temperature: 109.97557933145904 K
Total Energy: -2899521.261710177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4774 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899542.678865103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.678865103 kJ/mol
Kinetic Energy: 22.233129531145096 kJ/mol
Temperature: 111.41795202836666 K
Total Energy: -2899520.445735572 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4776 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899542.0821558717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.0821558717 kJ/mol
Kinetic Energy: 21.753496944904327 kJ/mol
Temperature: 109.01434616576621 K
Total Energy: -2899520.3286589268 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4778 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899544.243242818 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.243242818 kJ/mol
Kinetic Energy: 23.867274701595306 kJ/mol
Temperature: 119.60722236718932 K
Total Energy: -2899520.3759681163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4780 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899547.9297021353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.9297021353 kJ/mol
Kinetic Energy: 27.3414057046175 kJ/mol
Temperature: 137.01730226137377 K
Total Energy: -2899520.5882964307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4782 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899549.310085557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899549.310085557 kJ/mol
Kinetic Energy: 29.427940018475056 kJ/mol
Temperature: 147.47365208658655 K
Total Energy: -2899519.8821455385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4784 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899547.0651151147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.0651151147 kJ/mol
Kinetic Energy: 27.27297455072403 kJ/mol
Temperature: 136.67436992649633 K
Total Energy: -2899519.792140564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4786 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899543.4239089387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.4239089387 kJ/mol
Kinetic Energy: 23.81792451441288 kJ/mol
Temperature: 119.3599113990964 K
Total Energy: -2899519.6059844242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4788 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899541.7599001974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.7599001974 kJ/mol
Kinetic Energy: 21.160205714404583 kJ/mol
Temperature: 106.04115726916618 K
Total Energy: -2899520.599694483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4790 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899542.618661261 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.618661261 kJ/mol
Kinetic Energy: 22.49636261165142 kJ/mol
Temperature: 112.73710463326863 K
Total Energy: -2899520.1222986495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4792 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899542.689883369 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.689883369 kJ/mol
Kinetic Energy: 21.986788004636765 kJ/mol
Temperature: 110.18344888095095 K
Total Energy: -2899520.7030953644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4794 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899539.771812889 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.771812889 kJ/mol
Kinetic Energy: 18.197928801178932 kJ/mol
Temperature: 91.19615640906842 K
Total Energy: -2899521.5738840876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4796 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899535.486071535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.486071535 kJ/mol
Kinetic Energy: 14.037716075778008 kJ/mol
Temperature: 70.34788216062314 K
Total Energy: -2899521.448355459 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4798 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899533.8238321748 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8238321748 kJ/mol
Kinetic Energy: 12.685939900577068 kJ/mol
Temperature: 63.57366115720374 K
Total Energy: -2899521.137892274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4800 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899535.663213336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.663213336 kJ/mol
Kinetic Energy: 14.443502992391586 kJ/mol
Temperature: 72.38142166506653 K
Total Energy: -2899521.2197103435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4802 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899537.4067869284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4067869284 kJ/mol
Kinetic Energy: 16.74065713584423 kJ/mol
Temperature: 83.89326077878343 K
Total Energy: -2899520.6661297926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4804 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899536.604718082 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.604718082 kJ/mol
Kinetic Energy: 15.820953339338303 kJ/mol
Temperature: 79.28430488097077 K
Total Energy: -2899520.783764743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4806 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899534.476139047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.476139047 kJ/mol
Kinetic Energy: 13.647127963602543 kJ/mol
Temperature: 68.39050915632998 K
Total Energy: -2899520.8290110836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4808 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899534.3245636886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3245636886 kJ/mol
Kinetic Energy: 14.058079928159714 kJ/mol
Temperature: 70.44993251411023 K
Total Energy: -2899520.2664837604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4810 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899536.9049277627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9049277627 kJ/mol
Kinetic Energy: 16.291754947975278 kJ/mol
Temperature: 81.64365564049879 K
Total Energy: -2899520.6131728147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4812 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899540.0950128697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.0950128697 kJ/mol
Kinetic Energy: 19.39893976598978 kJ/mol
Temperature: 97.21484045781581 K
Total Energy: -2899520.6960731037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4814 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899541.0530962646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.0530962646 kJ/mol
Kinetic Energy: 20.739457257092 kJ/mol
Temperature: 103.93264027576707 K
Total Energy: -2899520.3136390075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4816 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899539.7607612764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.7607612764 kJ/mol
Kinetic Energy: 19.28218039870262 kJ/mol
Temperature: 96.62971862127726 K
Total Energy: -2899520.4785808777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4818 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899539.274305215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.274305215 kJ/mol
Kinetic Energy: 19.02310472726822 kJ/mol
Temperature: 95.33140024054013 K
Total Energy: -2899520.251200488 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4820 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899541.3404862434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.3404862434 kJ/mol
Kinetic Energy: 21.347550585865974 kJ/mol
Temperature: 106.9800076398261 K
Total Energy: -2899519.9929356575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4822 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899544.041054142 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.041054142 kJ/mol
Kinetic Energy: 23.666721865534782 kJ/mol
Temperature: 118.60218228787694 K
Total Energy: -2899520.3743322766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4824 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899544.0988388504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.0988388504 kJ/mol
Kinetic Energy: 23.87261773645878 kJ/mol
Temperature: 119.6339981749437 K
Total Energy: -2899520.226221114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4826 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899541.4031748367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.4031748367 kJ/mol
Kinetic Energy: 21.564717337489128 kJ/mol
Temperature: 108.06830583377175 K
Total Energy: -2899519.838457499 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4828 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899538.8712365157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8712365157 kJ/mol
Kinetic Energy: 19.916558109223843 kJ/mol
Temperature: 99.80880617256892 K
Total Energy: -2899518.9546784065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4830 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899538.731582072 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.731582072 kJ/mol
Kinetic Energy: 19.704344742000103 kJ/mol
Temperature: 98.7453311122545 K
Total Energy: -2899519.02723733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4832 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899539.856968207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.856968207 kJ/mol
Kinetic Energy: 20.48054288700223 kJ/mol
Temperature: 102.63513023222121 K
Total Energy: -2899519.37642532 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4834 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899539.4128256445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4128256445 kJ/mol
Kinetic Energy: 20.28978329245001 kJ/mol
Temperature: 101.6791674953966 K
Total Energy: -2899519.123042352 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4836 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899536.4543956593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4543956593 kJ/mol
Kinetic Energy: 17.173091180622578 kJ/mol
Temperature: 86.0603383190394 K
Total Energy: -2899519.2813044786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4838 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899533.3880847963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3880847963 kJ/mol
Kinetic Energy: 14.326538272202015 kJ/mol
Temperature: 71.79527073364514 K
Total Energy: -2899519.061546524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4840 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899533.3391220686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3391220686 kJ/mol
Kinetic Energy: 14.789439335465431 kJ/mol
Temperature: 74.11502910991486 K
Total Energy: -2899518.549682733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4842 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899535.370100663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.370100663 kJ/mol
Kinetic Energy: 16.86894166469574 kJ/mol
Temperature: 84.53613921213832 K
Total Energy: -2899518.5011589983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4844 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899535.9491037587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9491037587 kJ/mol
Kinetic Energy: 17.311603218317032 kJ/mol
Temperature: 86.75447035967602 K
Total Energy: -2899518.6375005404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4846 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899533.8896482014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8896482014 kJ/mol
Kinetic Energy: 15.301518686115742 kJ/mol
Temperature: 76.68123700455914 K
Total Energy: -2899518.5881295153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4848 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899531.75901635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.75901635 kJ/mol
Kinetic Energy: 13.125649370253086 kJ/mol
Temperature: 65.7771983843922 K
Total Energy: -2899518.6333669797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4850 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899532.1560167726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1560167726 kJ/mol
Kinetic Energy: 13.462789244949818 kJ/mol
Temperature: 67.46672366391658 K
Total Energy: -2899518.6932275277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4852 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899535.08404311 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.08404311 kJ/mol
Kinetic Energy: 16.822840251028538 kJ/mol
Temperature: 84.30510897911527 K
Total Energy: -2899518.2612028588 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4854 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899537.8110517836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8110517836 kJ/mol
Kinetic Energy: 19.90202420204878 kJ/mol
Temperature: 99.73597170407237 K
Total Energy: -2899517.9090275816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4856 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899537.8216946363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8216946363 kJ/mol
Kinetic Energy: 20.44480064511299 kJ/mol
Temperature: 102.45601341528265 K
Total Energy: -2899517.376893991 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4858 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899535.9555275664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9555275664 kJ/mol
Kinetic Energy: 18.538005262613297 kJ/mol
Temperature: 92.90039794703958 K
Total Energy: -2899517.4175223038 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4860 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899535.658573452 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.658573452 kJ/mol
Kinetic Energy: 17.88722376525402 kJ/mol
Temperature: 89.63910530930492 K
Total Energy: -2899517.7713496867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4862 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899538.031174972 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.031174972 kJ/mol
Kinetic Energy: 20.043881975114346 kJ/mol
Temperature: 100.44687038939372 K
Total Energy: -2899517.987292997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4864 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899540.0981458975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.0981458975 kJ/mol
Kinetic Energy: 21.98870611935854 kJ/mol
Temperature: 110.19306122156887 K
Total Energy: -2899518.109439778 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4866 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899538.8913765526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8913765526 kJ/mol
Kinetic Energy: 20.44478602334857 kJ/mol
Temperature: 102.45594014053091 K
Total Energy: -2899518.4465905293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4868 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899535.8689757874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8689757874 kJ/mol
Kinetic Energy: 17.391808159649372 kJ/mol
Temperature: 87.15640524218037 K
Total Energy: -2899518.477167628 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4870 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899534.544720803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.544720803 kJ/mol
Kinetic Energy: 16.034743309020996 kJ/mol
Temperature: 80.35568084506454 K
Total Energy: -2899518.509977494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4872 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899536.358007898 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.358007898 kJ/mol
Kinetic Energy: 18.47181785106659 kJ/mol
Temperature: 92.56870978616855 K
Total Energy: -2899517.886190047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4874 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899539.167681405 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.167681405 kJ/mol
Kinetic Energy: 21.12774783372879 kJ/mol
Temperature: 105.87849952964228 K
Total Energy: -2899518.039933571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4876 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899539.943404129 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.943404129 kJ/mol
Kinetic Energy: 21.623320966959 kJ/mol
Temperature: 108.36198902253811 K
Total Energy: -2899518.320083162 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4878 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899538.915657081 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.915657081 kJ/mol
Kinetic Energy: 20.53591251373291 kJ/mol
Temperature: 102.91260670741853 K
Total Energy: -2899518.3797445674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4880 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899538.964723453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.964723453 kJ/mol
Kinetic Energy: 21.179503053426743 kJ/mol
Temperature: 106.13786295292671 K
Total Energy: -2899517.7852203995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4882 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899541.8271825304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.8271825304 kJ/mol
Kinetic Energy: 24.56682200729847 kJ/mol
Temperature: 123.11289744721904 K
Total Energy: -2899517.260360523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4884 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899544.9617961836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.9617961836 kJ/mol
Kinetic Energy: 27.878310292959213 kJ/mol
Temperature: 139.70791806441974 K
Total Energy: -2899517.0834858906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4886 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899544.396981916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.396981916 kJ/mol
Kinetic Energy: 27.247169226408005 kJ/mol
Temperature: 136.54505046282426 K
Total Energy: -2899517.1498126895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4888 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899540.6338903354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.6338903354 kJ/mol
Kinetic Energy: 23.56313879787922 kJ/mol
Temperature: 118.08309147581508 K
Total Energy: -2899517.0707515376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4890 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899537.3926875833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3926875833 kJ/mol
Kinetic Energy: 19.62695274502039 kJ/mol
Temperature: 98.35749287316244 K
Total Energy: -2899517.7657348383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4892 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899536.90219873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.90219873 kJ/mol
Kinetic Energy: 19.601647794246674 kJ/mol
Temperature: 98.23068095550431 K
Total Energy: -2899517.300550936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4894 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899537.535201154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.535201154 kJ/mol
Kinetic Energy: 19.98081699758768 kJ/mol
Temperature: 100.13082983240002 K
Total Energy: -2899517.5543841566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4896 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899536.4284105184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4284105184 kJ/mol
Kinetic Energy: 18.730463963001966 kJ/mol
Temperature: 93.86487549471491 K
Total Energy: -2899517.6979465554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4898 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899533.0215683687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0215683687 kJ/mol
Kinetic Energy: 15.40705085080117 kJ/mol
Temperature: 77.21009542037052 K
Total Energy: -2899517.614517518 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4900 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899530.514991355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.514991355 kJ/mol
Kinetic Energy: 12.800303798168898 kJ/mol
Temperature: 64.14677846117183 K
Total Energy: -2899517.714687557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4902 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899532.4760536556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4760536556 kJ/mol
Kinetic Energy: 14.881601355969906 kJ/mol
Temperature: 74.57688507873023 K
Total Energy: -2899517.5944522996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4904 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899537.020604108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.020604108 kJ/mol
Kinetic Energy: 19.1460168287158 kJ/mol
Temperature: 95.9473555698881 K
Total Energy: -2899517.8745872793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4906 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899539.198159989 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.198159989 kJ/mol
Kinetic Energy: 21.52274562418461 kJ/mol
Temperature: 107.8579709669254 K
Total Energy: -2899517.675414365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4908 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899537.9725530916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.9725530916 kJ/mol
Kinetic Energy: 20.57618822902441 kJ/mol
Temperature: 103.11444233779933 K
Total Energy: -2899517.3963648626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4910 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899536.4014915936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4014915936 kJ/mol
Kinetic Energy: 19.14254166185856 kJ/mol
Temperature: 95.92994029896781 K
Total Energy: -2899517.2589499317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4912 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899537.3601989467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3601989467 kJ/mol
Kinetic Energy: 19.442310789600015 kJ/mol
Temperature: 97.4321877557415 K
Total Energy: -2899517.917888157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4914 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899540.3324458236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.3324458236 kJ/mol
Kinetic Energy: 21.655454427935183 kJ/mol
Temperature: 108.52302098200808 K
Total Energy: -2899518.6769913957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4916 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899541.818063845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.818063845 kJ/mol
Kinetic Energy: 23.424397565424442 kJ/mol
Temperature: 117.38781086044565 K
Total Energy: -2899518.3936662795 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4918 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899539.617473394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.617473394 kJ/mol
Kinetic Energy: 21.803010128438473 kJ/mol
Temperature: 109.26247396532098 K
Total Energy: -2899517.8144632657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4920 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899536.1002239822 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1002239822 kJ/mol
Kinetic Energy: 18.89782328158617 kJ/mol
Temperature: 94.70357130240107 K
Total Energy: -2899517.2024007007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4922 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899535.797831832 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.797831832 kJ/mol
Kinetic Energy: 18.06576979160309 kJ/mol
Temperature: 90.53386160399339 K
Total Energy: -2899517.7320620404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4924 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899539.121572895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.121572895 kJ/mol
Kinetic Energy: 20.936628937721252 kJ/mol
Temperature: 104.9207362081426 K
Total Energy: -2899518.1849439573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4926 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899541.684576038 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.684576038 kJ/mol
Kinetic Energy: 23.712322771549225 kJ/mol
Temperature: 118.8307043028119 K
Total Energy: -2899517.9722532663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4928 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899541.1287433254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.1287433254 kJ/mol
Kinetic Energy: 23.590821340680122 kJ/mol
Temperature: 118.2218183348249 K
Total Energy: -2899517.5379219847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4930 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899539.373177563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.373177563 kJ/mol
Kinetic Energy: 21.942680299282074 kJ/mol
Temperature: 109.96240981434514 K
Total Energy: -2899517.4304972636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4932 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899539.568881477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.568881477 kJ/mol
Kinetic Energy: 22.25142966210842 kJ/mol
Temperature: 111.50966035538956 K
Total Energy: -2899517.317451815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4934 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899542.1660014032 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.1660014032 kJ/mol
Kinetic Energy: 24.612211272120476 kJ/mol
Temperature: 123.34035885446073 K
Total Energy: -2899517.553790131 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4936 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899544.09851791 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.09851791 kJ/mol
Kinetic Energy: 26.68858364224434 kJ/mol
Temperature: 133.74578364197922 K
Total Energy: -2899517.409934268 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4938 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899542.3565692143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.3565692143 kJ/mol
Kinetic Energy: 25.299964725971222 kJ/mol
Temperature: 126.78693083710232 K
Total Energy: -2899517.0566044883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4940 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899537.9992900263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.9992900263 kJ/mol
Kinetic Energy: 21.4153001755476 kJ/mol
Temperature: 107.31952441916725 K
Total Energy: -2899516.5839898507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4942 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899535.036625809 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.036625809 kJ/mol
Kinetic Energy: 19.029114611446857 kJ/mol
Temperature: 95.36151786236091 K
Total Energy: -2899516.0075111976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4944 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899535.8826713003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8826713003 kJ/mol
Kinetic Energy: 20.190934780985117 kJ/mol
Temperature: 101.18380319263198 K
Total Energy: -2899515.6917365193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4946 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899537.026686811 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.026686811 kJ/mol
Kinetic Energy: 21.591013252735138 kJ/mol
Temperature: 108.20008381938182 K
Total Energy: -2899515.435673558 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4948 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899534.989763869 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.989763869 kJ/mol
Kinetic Energy: 19.53622829914093 kJ/mol
Temperature: 97.90284109125123 K
Total Energy: -2899515.45353557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4950 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899531.183008934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.183008934 kJ/mol
Kinetic Energy: 15.762753576040268 kJ/mol
Temperature: 78.9926456061881 K
Total Energy: -2899515.420255358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4952 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899529.4045379283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4045379283 kJ/mol
Kinetic Energy: 13.975651852786541 kJ/mol
Temperature: 70.03685673299478 K
Total Energy: -2899515.4288860755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4954 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899531.350704698 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.350704698 kJ/mol
Kinetic Energy: 15.935657799243927 kJ/mol
Temperature: 79.85912886125216 K
Total Energy: -2899515.4150468986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4956 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899534.3432326964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3432326964 kJ/mol
Kinetic Energy: 19.5470255240798 kJ/mol
Temperature: 97.95694974422307 K
Total Energy: -2899514.7962071723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4958 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899534.117521611 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.117521611 kJ/mol
Kinetic Energy: 19.45413758698851 kJ/mol
Temperature: 97.49145595468013 K
Total Energy: -2899514.663384024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4960 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899530.2396917567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2396917567 kJ/mol
Kinetic Energy: 15.81147825717926 kJ/mol
Temperature: 79.23682194574195 K
Total Energy: -2899514.4282134995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4962 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899527.405327018 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.405327018 kJ/mol
Kinetic Energy: 12.461017664521933 kJ/mol
Temperature: 62.44649753087761 K
Total Energy: -2899514.9443093534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4964 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899529.2343054325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2343054325 kJ/mol
Kinetic Energy: 14.342789500951767 kJ/mol
Temperature: 71.87671129839809 K
Total Energy: -2899514.8915159316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4966 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899532.509796038 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.509796038 kJ/mol
Kinetic Energy: 17.56590335071087 kJ/mol
Temperature: 88.02885685178785 K
Total Energy: -2899514.943892687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4968 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899532.847754942 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.847754942 kJ/mol
Kinetic Energy: 17.935861445963383 kJ/mol
Temperature: 89.88284565941872 K
Total Energy: -2899514.911893496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4970 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899530.7633070927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7633070927 kJ/mol
Kinetic Energy: 15.804573114961386 kJ/mol
Temperature: 79.20221787422327 K
Total Energy: -2899514.9587339777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4972 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899530.4007494976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4007494976 kJ/mol
Kinetic Energy: 16.24190118908882 kJ/mol
Temperature: 81.3938210992902 K
Total Energy: -2899514.1588483085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4974 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899533.9221625645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9221625645 kJ/mol
Kinetic Energy: 20.173749804496765 kJ/mol
Temperature: 101.09768329289832 K
Total Energy: -2899513.74841276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4976 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899539.2754006158 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.2754006158 kJ/mol
Kinetic Energy: 25.672818809747696 kJ/mol
Temperature: 128.65543245139793 K
Total Energy: -2899513.602581806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4978 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899542.5368734132 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.5368734132 kJ/mol
Kinetic Energy: 28.523717552423477 kJ/mol
Temperature: 142.94227852514638 K
Total Energy: -2899514.013155861 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4980 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899542.1372287194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.1372287194 kJ/mol
Kinetic Energy: 28.24743741750717 kJ/mol
Temperature: 141.55774258856695 K
Total Energy: -2899513.889791302 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4982 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899541.3344642697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.3344642697 kJ/mol
Kinetic Energy: 26.813835471868515 kJ/mol
Temperature: 134.37346416374214 K
Total Energy: -2899514.520628798 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4984 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899543.7873095744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.7873095744 kJ/mol
Kinetic Energy: 29.14141020178795 kJ/mol
Temperature: 146.03775142646495 K
Total Energy: -2899514.6458993726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4986 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899547.982120612 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.982120612 kJ/mol
Kinetic Energy: 34.231266140937805 kJ/mol
Temperature: 171.5447914527049 K
Total Energy: -2899513.750854471 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4988 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899548.8096932736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899548.8096932736 kJ/mol
Kinetic Energy: 34.402706146240234 kJ/mol
Temperature: 172.40393700213244 K
Total Energy: -2899514.4069871274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4990 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899545.2681810386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.2681810386 kJ/mol
Kinetic Energy: 30.961601465940475 kJ/mol
Temperature: 155.1593635084575 K
Total Energy: -2899514.3065795726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4992 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899541.2445730777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.2445730777 kJ/mol
Kinetic Energy: 26.679966062307358 kJ/mol
Temperature: 133.70259794890464 K
Total Energy: -2899514.5646070153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4994 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899540.3364284975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.3364284975 kJ/mol
Kinetic Energy: 26.459205746650696 kJ/mol
Temperature: 132.59629115457122 K
Total Energy: -2899513.877222751 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4996 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899542.006222228 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.006222228 kJ/mol
Kinetic Energy: 28.219104915857315 kJ/mol
Temperature: 141.41575855949694 K
Total Energy: -2899513.787117312 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4998 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899542.1127475086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.1127475086 kJ/mol
Kinetic Energy: 27.783287316560745 kJ/mol
Temperature: 139.2317248496442 K
Total Energy: -2899514.329460192 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5000 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899538.4539902373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4539902373 kJ/mol
Kinetic Energy: 24.02324829995632 kJ/mol
Temperature: 120.38886036716296 K
Total Energy: -2899514.4307419374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5002 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899533.159392827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.159392827 kJ/mol
Kinetic Energy: 19.30780464410782 kJ/mol
Temperature: 96.75813063548875 K
Total Energy: -2899513.851588183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5004 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899531.2899595234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2899595234 kJ/mol
Kinetic Energy: 17.718094646930695 kJ/mol
Temperature: 88.79154041901133 K
Total Energy: -2899513.5718648764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5006 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899533.6206484586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6206484586 kJ/mol
Kinetic Energy: 20.05425852537155 kJ/mol
Temperature: 100.4988708950876 K
Total Energy: -2899513.566389933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5008 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899535.0711039617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0711039617 kJ/mol
Kinetic Energy: 21.726496770977974 kJ/mol
Temperature: 108.87903889473765 K
Total Energy: -2899513.3446071907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5010 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899532.8092193194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8092193194 kJ/mol
Kinetic Energy: 19.845708966255188 kJ/mol
Temperature: 99.45375645266897 K
Total Energy: -2899512.963510353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5012 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899529.5237382837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5237382837 kJ/mol
Kinetic Energy: 15.996948972344398 kJ/mol
Temperature: 80.16628026675737 K
Total Energy: -2899513.5267893113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5014 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899528.983648781 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.983648781 kJ/mol
Kinetic Energy: 15.80365152657032 kJ/mol
Temperature: 79.19759947396604 K
Total Energy: -2899513.1799972546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5016 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899531.838278517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.838278517 kJ/mol
Kinetic Energy: 18.899363733828068 kJ/mol
Temperature: 94.7112910448579 K
Total Energy: -2899512.9389147833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5018 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899534.667644297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.667644297 kJ/mol
Kinetic Energy: 21.882222834974527 kJ/mol
Temperature: 109.65943641383764 K
Total Energy: -2899512.785421462 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5020 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899534.0157957464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0157957464 kJ/mol
Kinetic Energy: 21.55037353001535 kJ/mol
Temperature: 107.99642402105714 K
Total Energy: -2899512.4654222163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5022 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899530.732305065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.732305065 kJ/mol
Kinetic Energy: 18.48920639976859 kJ/mol
Temperature: 92.65584985713376 K
Total Energy: -2899512.243098665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5024 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899529.450527445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.450527445 kJ/mol
Kinetic Energy: 18.12194310873747 kJ/mol
Temperature: 90.8153656515898 K
Total Energy: -2899511.328584336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5026 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899532.3151371824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3151371824 kJ/mol
Kinetic Energy: 21.113913908600807 kJ/mol
Temperature: 105.80917291486615 K
Total Energy: -2899511.2012232738 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5028 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899535.63327702 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.63327702 kJ/mol
Kinetic Energy: 24.484931156039238 kJ/mol
Temperature: 122.70251388316065 K
Total Energy: -2899511.148345864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5030 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899535.5487564844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5487564844 kJ/mol
Kinetic Energy: 24.450127460062504 kJ/mol
Temperature: 122.52810044652261 K
Total Energy: -2899511.0986290243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5032 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899533.7024089876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7024089876 kJ/mol
Kinetic Energy: 23.018265571445227 kJ/mol
Temperature: 115.35254205319238 K
Total Energy: -2899510.684143416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5034 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899533.9696579953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9696579953 kJ/mol
Kinetic Energy: 22.885736621916294 kJ/mol
Temperature: 114.68839335022642 K
Total Energy: -2899511.0839213734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5036 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899537.7852815622 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.7852815622 kJ/mol
Kinetic Energy: 26.693753451108932 kJ/mol
Temperature: 133.77169135394863 K
Total Energy: -2899511.091528111 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5038 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899542.50408171 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.50408171 kJ/mol
Kinetic Energy: 31.299637466669083 kJ/mol
Temperature: 156.85337958749307 K
Total Energy: -2899511.204444243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5040 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899543.9620374045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.9620374045 kJ/mol
Kinetic Energy: 33.39587886631489 kJ/mol
Temperature: 167.35837499888729 K
Total Energy: -2899510.566158538 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5042 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899541.286521053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.286521053 kJ/mol
Kinetic Energy: 31.358621925115585 kJ/mol
Temperature: 157.14897124283812 K
Total Energy: -2899509.927899128 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5044 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899538.6155910045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6155910045 kJ/mol
Kinetic Energy: 28.512551486492157 kJ/mol
Temperature: 142.88632148155793 K
Total Energy: -2899510.103039518 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5046 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899538.846198134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.846198134 kJ/mol
Kinetic Energy: 28.67486748099327 kJ/mol
Temperature: 143.69974343654758 K
Total Energy: -2899510.171330653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5048 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899540.2179992488 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.2179992488 kJ/mol
Kinetic Energy: 30.079106628894806 kJ/mol
Temperature: 150.7368746599354 K
Total Energy: -2899510.13889262 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5050 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899538.556941888 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.556941888 kJ/mol
Kinetic Energy: 28.718565553426743 kJ/mol
Temperature: 143.91872968998095 K
Total Energy: -2899509.8383763344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5052 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899533.4214824033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4214824033 kJ/mol
Kinetic Energy: 23.184570372104645 kJ/mol
Temperature: 116.18595330445152 K
Total Energy: -2899510.236912031 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5054 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899529.082411342 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.082411342 kJ/mol
Kinetic Energy: 18.730248652398586 kJ/mol
Temperature: 93.86379649832598 K
Total Energy: -2899510.3521626894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5056 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899528.402159762 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.402159762 kJ/mol
Kinetic Energy: 17.90578582882881 kJ/mol
Temperature: 89.73212627182963 K
Total Energy: -2899510.4963739333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5058 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899530.393436315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.393436315 kJ/mol
Kinetic Energy: 19.840989530086517 kJ/mol
Temperature: 99.43010571506565 K
Total Energy: -2899510.552446785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5060 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899531.5308476132 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5308476132 kJ/mol
Kinetic Energy: 20.967655777931213 kJ/mol
Temperature: 105.0762225057087 K
Total Energy: -2899510.5631918353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5062 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899529.542199273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.542199273 kJ/mol
Kinetic Energy: 18.16708873398602 kJ/mol
Temperature: 91.04160609611145 K
Total Energy: -2899511.375110539 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5064 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899525.9663515547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9663515547 kJ/mol
Kinetic Energy: 16.235764293000102 kJ/mol
Temperature: 81.36306697657174 K
Total Energy: -2899509.7305872617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5066 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899525.3178392467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3178392467 kJ/mol
Kinetic Energy: 15.463228978216648 kJ/mol
Temperature: 77.4916235739601 K
Total Energy: -2899509.8546102685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5068 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899528.6022492587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6022492587 kJ/mol
Kinetic Energy: 18.703860118985176 kJ/mol
Temperature: 93.73155437083621 K
Total Energy: -2899509.8983891397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5070 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899531.571744112 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.571744112 kJ/mol
Kinetic Energy: 21.971784461289644 kJ/mol
Temperature: 110.10826090210328 K
Total Energy: -2899509.5999596505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5072 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899530.989592609 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.989592609 kJ/mol
Kinetic Energy: 21.602913606911898 kJ/mol
Temperature: 108.25972063699353 K
Total Energy: -2899509.386679002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5074 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899529.1533428896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1533428896 kJ/mol
Kinetic Energy: 19.41852239333093 kJ/mol
Temperature: 97.31297582065932 K
Total Energy: -2899509.7348204963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5076 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899529.771443618 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.771443618 kJ/mol
Kinetic Energy: 19.55293869972229 kJ/mol
Temperature: 97.98658272590238 K
Total Energy: -2899510.2185049183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5078 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899533.839861705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.839861705 kJ/mol
Kinetic Energy: 24.00833135843277 kJ/mol
Temperature: 120.31410638020162 K
Total Energy: -2899509.8315303465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5080 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899538.049157635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.049157635 kJ/mol
Kinetic Energy: 27.850553169846535 kJ/mol
Temperature: 139.56881745750422 K
Total Energy: -2899510.198604465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5082 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899538.484603012 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.484603012 kJ/mol
Kinetic Energy: 28.11929903179407 kJ/mol
Temperature: 140.91559652935496 K
Total Energy: -2899510.36530398 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5084 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899535.8126101694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8126101694 kJ/mol
Kinetic Energy: 25.4099534265697 kJ/mol
Temperature: 127.33812250581349 K
Total Energy: -2899510.402656743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5086 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899534.2729882854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2729882854 kJ/mol
Kinetic Energy: 23.347111344337463 kJ/mol
Temperature: 117.0005027011755 K
Total Energy: -2899510.925876941 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5088 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899536.609183546 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.609183546 kJ/mol
Kinetic Energy: 25.410056110471487 kJ/mol
Temperature: 127.33863709059236 K
Total Energy: -2899511.1991274357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5090 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899539.4061992783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4061992783 kJ/mol
Kinetic Energy: 28.400543056428432 kJ/mol
Temperature: 142.3250082453745 K
Total Energy: -2899511.005656222 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5092 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899539.0898550535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.0898550535 kJ/mol
Kinetic Energy: 27.48756304383278 kJ/mol
Temperature: 137.74974756946546 K
Total Energy: -2899511.6022920096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5094 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899536.4924767436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4924767436 kJ/mol
Kinetic Energy: 24.109134525060654 kJ/mol
Temperature: 120.81926614045578 K
Total Energy: -2899512.3833422186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5096 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899534.8147773985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8147773985 kJ/mol
Kinetic Energy: 22.73420551419258 kJ/mol
Temperature: 113.92901821738624 K
Total Energy: -2899512.0805718843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5098 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899535.821450199 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.821450199 kJ/mol
Kinetic Energy: 23.940233051776886 kJ/mol
Temperature: 119.97284205870476 K
Total Energy: -2899511.881217147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5100 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899538.0279270196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0279270196 kJ/mol
Kinetic Energy: 25.95788472890854 kJ/mol
Temperature: 130.0839970113935 K
Total Energy: -2899512.0700422907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5102 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899538.624839493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.624839493 kJ/mol
Kinetic Energy: 26.225797921419144 kJ/mol
Temperature: 131.42660328682123 K
Total Energy: -2899512.3990415717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5104 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899536.456090135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.456090135 kJ/mol
Kinetic Energy: 24.490073814988136 kJ/mol
Temperature: 122.72828553745087 K
Total Energy: -2899511.96601632 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5106 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899533.7419552673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7419552673 kJ/mol
Kinetic Energy: 21.644066005945206 kJ/mol
Temperature: 108.46594963480162 K
Total Energy: -2899512.0978892613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5108 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899533.5584628293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5584628293 kJ/mol
Kinetic Energy: 21.60416804254055 kJ/mol
Temperature: 108.26600705063136 K
Total Energy: -2899511.954294787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5110 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899535.8728870237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8728870237 kJ/mol
Kinetic Energy: 24.41872002184391 kJ/mol
Temperature: 122.37070683983889 K
Total Energy: -2899511.454167002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5112 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899537.176036782 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.176036782 kJ/mol
Kinetic Energy: 25.35333988815546 kJ/mol
Temperature: 127.0544123561309 K
Total Energy: -2899511.822696894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5114 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899536.082816675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.082816675 kJ/mol
Kinetic Energy: 24.139592695981264 kJ/mol
Temperature: 120.97190263824395 K
Total Energy: -2899511.943223979 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5116 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899534.8526353617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8526353617 kJ/mol
Kinetic Energy: 22.969413205981255 kJ/mol
Temperature: 115.10772584303572 K
Total Energy: -2899511.8832221557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5118 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899535.684974886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.684974886 kJ/mol
Kinetic Energy: 23.40143693983555 kJ/mol
Temperature: 117.27274717241104 K
Total Energy: -2899512.283537946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5120 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899538.18927949 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.18927949 kJ/mol
Kinetic Energy: 25.58220548927784 kJ/mol
Temperature: 128.20133755759997 K
Total Energy: -2899512.607074001 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5122 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899539.895287858 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.895287858 kJ/mol
Kinetic Energy: 26.951139450073242 kJ/mol
Temperature: 135.06154219771787 K
Total Energy: -2899512.944148408 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5124 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899539.1878867643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1878867643 kJ/mol
Kinetic Energy: 25.69497736543417 kJ/mol
Temperature: 128.76647668792947 K
Total Energy: -2899513.492909399 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5126 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899536.6781329745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6781329745 kJ/mol
Kinetic Energy: 23.597588543780148 kJ/mol
Temperature: 118.25573114540376 K
Total Energy: -2899513.0805444308 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5128 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899534.7709994772 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7709994772 kJ/mol
Kinetic Energy: 21.716162361204624 kJ/mol
Temperature: 108.82724956967859 K
Total Energy: -2899513.054837116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5130 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899534.5427880636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5427880636 kJ/mol
Kinetic Energy: 20.758507944643497 kJ/mol
Temperature: 104.02810990314215 K
Total Energy: -2899513.784280119 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5132 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899534.3827742776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3827742776 kJ/mol
Kinetic Energy: 20.824023934081197 kJ/mol
Temperature: 104.35643333408493 K
Total Energy: -2899513.5587503435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5134 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899532.818672636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.818672636 kJ/mol
Kinetic Energy: 18.670495614409447 kJ/mol
Temperature: 93.56435322332968 K
Total Energy: -2899514.1481770216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5136 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899530.9796769056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9796769056 kJ/mol
Kinetic Energy: 16.628306061029434 kJ/mol
Temperature: 83.33023043046855 K
Total Energy: -2899514.3513708445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5138 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899530.9976207134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9976207134 kJ/mol
Kinetic Energy: 16.55418238043785 kJ/mol
Temperature: 82.95877086258587 K
Total Energy: -2899514.443438333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5140 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899533.0790225924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0790225924 kJ/mol
Kinetic Energy: 18.568817302584648 kJ/mol
Temperature: 93.0548078058323 K
Total Energy: -2899514.51020529 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5142 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899535.902878896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.902878896 kJ/mol
Kinetic Energy: 21.36264032125473 kJ/mol
Temperature: 107.05562755700015 K
Total Energy: -2899514.5402385746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5144 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899537.734966238 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.734966238 kJ/mol
Kinetic Energy: 22.791293561458588 kJ/mol
Temperature: 114.2151062961143 K
Total Energy: -2899514.9436726766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5146 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899537.5810958007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5810958007 kJ/mol
Kinetic Energy: 22.9054813683033 kJ/mol
Temperature: 114.78734114804668 K
Total Energy: -2899514.6756144324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5148 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899536.4175246838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4175246838 kJ/mol
Kinetic Energy: 22.501777853816748 kJ/mol
Temperature: 112.7642422969499 K
Total Energy: -2899513.91574683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5150 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899536.1837706394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1837706394 kJ/mol
Kinetic Energy: 22.029656171798706 kJ/mol
Temperature: 110.39827619015645 K
Total Energy: -2899514.1541144676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5152 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899536.8172117462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8172117462 kJ/mol
Kinetic Energy: 22.400110229849815 kJ/mol
Temperature: 112.25475044002901 K
Total Energy: -2899514.4171015164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5154 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899536.564474917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.564474917 kJ/mol
Kinetic Energy: 22.550673931837082 kJ/mol
Temperature: 113.009277565944 K
Total Energy: -2899514.013800985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5156 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899534.7609848636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7609848636 kJ/mol
Kinetic Energy: 21.478040158748627 kJ/mol
Temperature: 107.63393631645594 K
Total Energy: -2899513.282944705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5158 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899532.9732995457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9732995457 kJ/mol
Kinetic Energy: 20.003267273306847 kJ/mol
Temperature: 100.24333597957097 K
Total Energy: -2899512.9700322724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5160 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899533.050353992 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.050353992 kJ/mol
Kinetic Energy: 19.56659530289471 kJ/mol
Temperature: 98.05502071862867 K
Total Energy: -2899513.483758689 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5162 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899534.8461129176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8461129176 kJ/mol
Kinetic Energy: 20.856970109045506 kJ/mol
Temperature: 104.52153808627689 K
Total Energy: -2899513.9891428086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5164 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899536.6577495243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6577495243 kJ/mol
Kinetic Energy: 22.855456665158272 kJ/mol
Temperature: 114.53664994564811 K
Total Energy: -2899513.802292859 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5166 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899536.631633406 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.631633406 kJ/mol
Kinetic Energy: 23.411323189735413 kJ/mol
Temperature: 117.32229061232762 K
Total Energy: -2899513.2203102163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5168 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899534.800895646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.800895646 kJ/mol
Kinetic Energy: 22.129405453801155 kJ/mol
Temperature: 110.89815456766709 K
Total Energy: -2899512.6714901924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5170 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899533.1408646186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1408646186 kJ/mol
Kinetic Energy: 20.768497340381145 kJ/mol
Temperature: 104.07817024275968 K
Total Energy: -2899512.372367278 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5172 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899533.2721531484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2721531484 kJ/mol
Kinetic Energy: 21.18378133326769 kJ/mol
Temperature: 106.15930290259348 K
Total Energy: -2899512.088371815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5174 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899533.9137980687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9137980687 kJ/mol
Kinetic Energy: 21.54594224691391 kJ/mol
Temperature: 107.9742173187875 K
Total Energy: -2899512.3678558217 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5176 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899533.301625754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.301625754 kJ/mol
Kinetic Energy: 20.789076820015907 kJ/mol
Temperature: 104.18130117947746 K
Total Energy: -2899512.512548934 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5178 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899531.607065889 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.607065889 kJ/mol
Kinetic Energy: 20.031251549720764 kJ/mol
Temperature: 100.38357493075715 K
Total Energy: -2899511.5758143393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5180 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899530.525817434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.525817434 kJ/mol
Kinetic Energy: 18.92215383797884 kJ/mol
Temperature: 94.825500190603 K
Total Energy: -2899511.603663596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5182 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899531.698538382 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.698538382 kJ/mol
Kinetic Energy: 20.799550712108612 kJ/mol
Temperature: 104.23378949899633 K
Total Energy: -2899510.89898767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5184 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899534.5206177807 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5206177807 kJ/mol
Kinetic Energy: 23.821028977632523 kJ/mol
Temperature: 119.37546894503683 K
Total Energy: -2899510.699588803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5186 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899536.4626685395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4626685395 kJ/mol
Kinetic Energy: 26.112746864557266 kJ/mol
Temperature: 130.86006508478593 K
Total Energy: -2899510.349921675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5188 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899536.467839471 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.467839471 kJ/mol
Kinetic Energy: 26.17783072590828 kJ/mol
Temperature: 131.18622297145095 K
Total Energy: -2899510.290008745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5190 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899535.7454719846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7454719846 kJ/mol
Kinetic Energy: 25.996018290519714 kJ/mol
Temperature: 130.27509756394113 K
Total Energy: -2899509.749453694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5192 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899536.745718523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.745718523 kJ/mol
Kinetic Energy: 27.792349338531494 kJ/mol
Temperature: 139.27713779647215 K
Total Energy: -2899508.9533691844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5194 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899538.935255462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.935255462 kJ/mol
Kinetic Energy: 30.524158507585526 kJ/mol
Temperature: 152.96718455853218 K
Total Energy: -2899508.4110969543 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5196 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899539.831297638 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.831297638 kJ/mol
Kinetic Energy: 31.44083482027054 kJ/mol
Temperature: 157.56096868097006 K
Total Energy: -2899508.3904628176 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5198 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899539.172639813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.172639813 kJ/mol
Kinetic Energy: 30.717348396778107 kJ/mol
Temperature: 153.93532634785032 K
Total Energy: -2899508.455291416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5200 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899538.399996661 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.399996661 kJ/mol
Kinetic Energy: 29.951395332813263 kJ/mol
Temperature: 150.0968688955485 K
Total Energy: -2899508.4486013283 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5202 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899538.4390849224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4390849224 kJ/mol
Kinetic Energy: 29.799353897571564 kJ/mol
Temperature: 149.33493633385703 K
Total Energy: -2899508.639731025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5204 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899539.1271928726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1271928726 kJ/mol
Kinetic Energy: 31.548241436481476 kJ/mol
Temperature: 158.09922062592256 K
Total Energy: -2899507.578951436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5206 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899538.774062211 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.774062211 kJ/mol
Kinetic Energy: 30.56340056657791 kJ/mol
Temperature: 153.16384017735467 K
Total Energy: -2899508.2106616446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5208 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899536.411021754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.411021754 kJ/mol
Kinetic Energy: 27.97340354323387 kJ/mol
Temperature: 140.18446344605312 K
Total Energy: -2899508.437618211 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5210 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899532.511128056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.511128056 kJ/mol
Kinetic Energy: 24.342691212892532 kJ/mol
Temperature: 121.98970001051907 K
Total Energy: -2899508.168436843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5212 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899529.7558063455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7558063455 kJ/mol
Kinetic Energy: 21.48640315979719 kJ/mol
Temperature: 107.67584622609493 K
Total Energy: -2899508.2694031857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5214 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899529.016028016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.016028016 kJ/mol
Kinetic Energy: 20.83537559211254 kJ/mol
Temperature: 104.41332044429615 K
Total Energy: -2899508.1806524238 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5216 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899528.7585638687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7585638687 kJ/mol
Kinetic Energy: 21.096697010099888 kJ/mol
Temperature: 105.7228930428146 K
Total Energy: -2899507.6618668586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5218 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899527.5772170043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5772170043 kJ/mol
Kinetic Energy: 19.714874625205994 kJ/mol
Temperature: 98.79810002273356 K
Total Energy: -2899507.862342379 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5220 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899526.5487551703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5487551703 kJ/mol
Kinetic Energy: 18.73133371770382 kJ/mol
Temperature: 93.86923413831079 K
Total Energy: -2899507.8174214526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5222 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899527.848241719 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.848241719 kJ/mol
Kinetic Energy: 20.289740344509482 kJ/mol
Temperature: 101.67895226831529 K
Total Energy: -2899507.5585013744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5224 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899531.4144993275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4144993275 kJ/mol
Kinetic Energy: 23.953595831990242 kJ/mol
Temperature: 120.03980760229553 K
Total Energy: -2899507.4609034956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5226 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899535.3119586017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3119586017 kJ/mol
Kinetic Energy: 28.29624643921852 kJ/mol
Temperature: 141.8023415880901 K
Total Energy: -2899507.0157121625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5228 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899537.244700732 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.244700732 kJ/mol
Kinetic Energy: 30.74849358201027 kJ/mol
Temperature: 154.09140571352174 K
Total Energy: -2899506.49620715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5230 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899536.7608166896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7608166896 kJ/mol
Kinetic Energy: 29.508918434381485 kJ/mol
Temperature: 147.87946311944887 K
Total Energy: -2899507.251898255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5232 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899535.596349647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.596349647 kJ/mol
Kinetic Energy: 27.231407821178436 kJ/mol
Temperature: 136.46606457425165 K
Total Energy: -2899508.3649418256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5234 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899535.248315092 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.248315092 kJ/mol
Kinetic Energy: 27.009544104337692 kJ/mol
Temperature: 135.35422825246127 K
Total Energy: -2899508.238770988 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5236 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899534.6807871303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6807871303 kJ/mol
Kinetic Energy: 26.525468945503235 kJ/mol
Temperature: 132.92835911201536 K
Total Energy: -2899508.1553181848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5238 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899532.548665191 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.548665191 kJ/mol
Kinetic Energy: 24.914275862276554 kJ/mol
Temperature: 124.85410967250604 K
Total Energy: -2899507.634389329 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5240 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899529.8075876683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8075876683 kJ/mol
Kinetic Energy: 21.235215917229652 kJ/mol
Temperature: 106.417059508583 K
Total Energy: -2899508.572371751 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5242 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899528.8387133144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8387133144 kJ/mol
Kinetic Energy: 20.232283875346184 kJ/mol
Temperature: 101.39101789920238 K
Total Energy: -2899508.606429439 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5244 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899530.68274119 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.68274119 kJ/mol
Kinetic Energy: 22.488705411553383 kJ/mol
Temperature: 112.69873173790094 K
Total Energy: -2899508.1940357783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5246 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899533.947866897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.947866897 kJ/mol
Kinetic Energy: 25.839289754629135 kJ/mol
Temperature: 129.48967630919284 K
Total Energy: -2899508.1085771425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5248 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899536.8638889557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8638889557 kJ/mol
Kinetic Energy: 28.634430199861526 kJ/mol
Temperature: 143.49709814349592 K
Total Energy: -2899508.229458756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5250 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899538.6805911227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6805911227 kJ/mol
Kinetic Energy: 30.63494011759758 kJ/mol
Temperature: 153.5223497723478 K
Total Energy: -2899508.045651005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5252 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899539.67992368 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.67992368 kJ/mol
Kinetic Energy: 32.46315163373947 kJ/mol
Temperature: 162.68415412912356 K
Total Energy: -2899507.2167720464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5254 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899540.4560749955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4560749955 kJ/mol
Kinetic Energy: 32.99467842280865 kJ/mol
Temperature: 165.34781990785888 K
Total Energy: -2899507.4613965726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5256 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899540.308690502 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.308690502 kJ/mol
Kinetic Energy: 32.50622707605362 kJ/mol
Temperature: 162.9000201662748 K
Total Energy: -2899507.802463426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5258 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899538.1010073074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1010073074 kJ/mol
Kinetic Energy: 29.915822744369507 kJ/mol
Temperature: 149.91860227108617 K
Total Energy: -2899508.185184563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5260 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899534.3688309686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3688309686 kJ/mol
Kinetic Energy: 26.05400337278843 kJ/mol
Temperature: 130.56568099734963 K
Total Energy: -2899508.314827596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5262 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899530.3204404837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3204404837 kJ/mol
Kinetic Energy: 22.398810632526875 kJ/mol
Temperature: 112.24823770541913 K
Total Energy: -2899507.921629851 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5264 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899527.3937257263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3937257263 kJ/mol
Kinetic Energy: 19.868163596838713 kJ/mol
Temperature: 99.56628442358127 K
Total Energy: -2899507.5255621294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5266 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899526.2319893427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2319893427 kJ/mol
Kinetic Energy: 18.659815346822143 kJ/mol
Temperature: 93.51083068436253 K
Total Energy: -2899507.572173996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5268 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899526.007281916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.007281916 kJ/mol
Kinetic Energy: 18.36416128836572 kJ/mol
Temperature: 92.02920527234197 K
Total Energy: -2899507.643120628 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5270 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899525.830184715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.830184715 kJ/mol
Kinetic Energy: 18.6928373798728 kJ/mol
Temperature: 93.67631558783341 K
Total Energy: -2899507.137347335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5272 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899525.6828991524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6828991524 kJ/mol
Kinetic Energy: 18.474371507763863 kJ/mol
Temperature: 92.58150704887488 K
Total Energy: -2899507.2085276446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5274 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899526.7365105636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7365105636 kJ/mol
Kinetic Energy: 19.408074602484703 kJ/mol
Temperature: 97.26061830357308 K
Total Energy: -2899507.328435961 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5276 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899529.263886209 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.263886209 kJ/mol
Kinetic Energy: 21.490598395466805 kJ/mol
Temperature: 107.69687001250924 K
Total Energy: -2899507.7732878136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5278 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899531.691044108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.691044108 kJ/mol
Kinetic Energy: 23.749286979436874 kJ/mol
Temperature: 119.01594481676759 K
Total Energy: -2899507.9417571286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5280 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899532.429301453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.429301453 kJ/mol
Kinetic Energy: 24.813362263143063 kJ/mol
Temperature: 124.34839649652176 K
Total Energy: -2899507.6159391897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5282 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899532.190524834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.190524834 kJ/mol
Kinetic Energy: 24.69455310702324 kJ/mol
Temperature: 123.75300245455634 K
Total Energy: -2899507.495971727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5284 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899532.556263976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.556263976 kJ/mol
Kinetic Energy: 25.149574905633926 kJ/mol
Temperature: 126.03327509266819 K
Total Energy: -2899507.40668907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5286 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899534.4834643584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4834643584 kJ/mol
Kinetic Energy: 27.342820465564728 kJ/mol
Temperature: 137.0243921209965 K
Total Energy: -2899507.140643893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5288 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899537.0516541563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0516541563 kJ/mol
Kinetic Energy: 29.755456387996674 kJ/mol
Temperature: 149.1149506314786 K
Total Energy: -2899507.2961977683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5290 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899538.5717048915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5717048915 kJ/mol
Kinetic Energy: 30.786427795886993 kJ/mol
Temperature: 154.28150726517373 K
Total Energy: -2899507.7852770956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5292 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899538.563813963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.563813963 kJ/mol
Kinetic Energy: 30.593288153409958 kJ/mol
Temperature: 153.31361727963943 K
Total Energy: -2899507.9705258096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5294 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899538.707637723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.707637723 kJ/mol
Kinetic Energy: 30.80001100152731 kJ/mol
Temperature: 154.34957743731502 K
Total Energy: -2899507.9076267215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5296 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899540.167623809 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.167623809 kJ/mol
Kinetic Energy: 31.919624511152506 kJ/mol
Temperature: 159.9603505014931 K
Total Energy: -2899508.247999298 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5298 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899541.930528207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.930528207 kJ/mol
Kinetic Energy: 33.90033356100321 kJ/mol
Temperature: 169.8863730881591 K
Total Energy: -2899508.030194646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5300 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899541.562364027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.562364027 kJ/mol
Kinetic Energy: 34.298965845257044 kJ/mol
Temperature: 171.8840582391287 K
Total Energy: -2899507.2633981816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5302 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899539.156491283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.156491283 kJ/mol
Kinetic Energy: 32.37073015421629 kJ/mol
Temperature: 162.2209979208408 K
Total Energy: -2899506.7857611286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5304 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899536.751646323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.751646323 kJ/mol
Kinetic Energy: 29.399880792945623 kJ/mol
Temperature: 147.33303753929073 K
Total Energy: -2899507.35176553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5306 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899536.0525606778 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0525606778 kJ/mol
Kinetic Energy: 28.50730376690626 kJ/mol
Temperature: 142.8600233318413 K
Total Energy: -2899507.545256911 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5308 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899536.726772856 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.726772856 kJ/mol
Kinetic Energy: 29.226403288543224 kJ/mol
Temperature: 146.46368137256525 K
Total Energy: -2899507.5003695674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5310 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899536.3150158944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3150158944 kJ/mol
Kinetic Energy: 28.541099786758423 kJ/mol
Temperature: 143.02938695262006 K
Total Energy: -2899507.7739161076 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5312 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899533.421288046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.421288046 kJ/mol
Kinetic Energy: 25.684159494936466 kJ/mol
Temperature: 128.71226457287506 K
Total Energy: -2899507.737128551 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5314 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899529.5724590076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5724590076 kJ/mol
Kinetic Energy: 22.205786883831024 kJ/mol
Temperature: 111.28092850396807 K
Total Energy: -2899507.366672124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5316 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899528.0709688202 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0709688202 kJ/mol
Kinetic Energy: 21.106186360120773 kJ/mol
Temperature: 105.77044747926612 K
Total Energy: -2899506.96478246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5318 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899528.984898966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.984898966 kJ/mol
Kinetic Energy: 22.21245464682579 kJ/mol
Temperature: 111.31434298556171 K
Total Energy: -2899506.772444319 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5320 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899529.57219139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.57219139 kJ/mol
Kinetic Energy: 22.61610458791256 kJ/mol
Temperature: 113.33717336170184 K
Total Energy: -2899506.9560868023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5322 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899528.248675315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.248675315 kJ/mol
Kinetic Energy: 21.85405471920967 kJ/mol
Temperature: 109.5182761796645 K
Total Energy: -2899506.394620596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5324 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899526.4785599206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4785599206 kJ/mol
Kinetic Energy: 20.75513479858637 kJ/mol
Temperature: 104.0112058939674 K
Total Energy: -2899505.723425122 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5326 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899526.4891399355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4891399355 kJ/mol
Kinetic Energy: 21.127433270215988 kJ/mol
Temperature: 105.87692314237165 K
Total Energy: -2899505.3617066653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5328 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899529.5432496304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5432496304 kJ/mol
Kinetic Energy: 24.472915299236774 kJ/mol
Temperature: 122.64229824168196 K
Total Energy: -2899505.070334331 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5330 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899533.934273546 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.934273546 kJ/mol
Kinetic Energy: 28.707227006554604 kJ/mol
Temperature: 143.86190828435286 K
Total Energy: -2899505.2270465395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5332 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899536.307283709 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.307283709 kJ/mol
Kinetic Energy: 31.074377119541168 kJ/mol
Temperature: 155.72452156887573 K
Total Energy: -2899505.2329065893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5334 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899535.394941181 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.394941181 kJ/mol
Kinetic Energy: 30.343355238437653 kJ/mol
Temperature: 152.06111643437225 K
Total Energy: -2899505.0515859425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.3436827219614872 kJ/mol
Step: 5336 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899533.9447972137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9447972137 kJ/mol
Kinetic Energy: 28.644857704639435 kJ/mol
Temperature: 143.54935400003168 K
Total Energy: -2899505.299939509 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5338 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899534.1274725497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1274725497 kJ/mol
Kinetic Energy: 28.877406463027 kJ/mol
Temperature: 144.71473678476227 K
Total Energy: -2899505.2500660866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5340 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899534.770693384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.770693384 kJ/mol
Kinetic Energy: 28.984164655208588 kJ/mol
Temperature: 145.24973925116993 K
Total Energy: -2899505.786528729 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5342 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899533.674617363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.674617363 kJ/mol
Kinetic Energy: 28.639715790748596 kJ/mol
Temperature: 143.52358607948676 K
Total Energy: -2899505.0349015724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5344 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899530.5671881824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5671881824 kJ/mol
Kinetic Energy: 25.542565688490868 kJ/mol
Temperature: 128.00268871618022 K
Total Energy: -2899505.024622494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5346 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899527.715858009 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.715858009 kJ/mol
Kinetic Energy: 22.978536628186703 kJ/mol
Temperature: 115.15344648781482 K
Total Energy: -2899504.737321381 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5348 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899527.299274921 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.299274921 kJ/mol
Kinetic Energy: 22.74602034687996 kJ/mol
Temperature: 113.98822645704236 K
Total Energy: -2899504.553254574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5350 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899529.6594876084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6594876084 kJ/mol
Kinetic Energy: 24.72588238120079 kJ/mol
Temperature: 123.91000435401939 K
Total Energy: -2899504.933605227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5352 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899532.6931102774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6931102774 kJ/mol
Kinetic Energy: 27.77248915564269 kJ/mol
Temperature: 139.17761150615482 K
Total Energy: -2899504.920621122 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5354 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899534.06770575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.06770575 kJ/mol
Kinetic Energy: 29.523019049316645 kJ/mol
Temperature: 147.95012620969064 K
Total Energy: -2899504.5446867007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5356 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899533.9544079397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9544079397 kJ/mol
Kinetic Energy: 29.5193902105093 kJ/mol
Temperature: 147.93194083513106 K
Total Energy: -2899504.435017729 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5358 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899534.499739983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.499739983 kJ/mol
Kinetic Energy: 30.29377430677414 kJ/mol
Temperature: 151.81264912535627 K
Total Energy: -2899504.2059656763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5360 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899535.904421704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.904421704 kJ/mol
Kinetic Energy: 31.55307874083519 kJ/mol
Temperature: 158.1234620420342 K
Total Energy: -2899504.351342963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5362 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899536.256087192 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.256087192 kJ/mol
Kinetic Energy: 30.38328105211258 kJ/mol
Temperature: 152.26119858594228 K
Total Energy: -2899505.8728061398 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5364 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899534.021607777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.021607777 kJ/mol
Kinetic Energy: 27.989174246788025 kJ/mol
Temperature: 140.2634959317672 K
Total Energy: -2899506.0324335303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5366 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899529.931985315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.931985315 kJ/mol
Kinetic Energy: 23.958389163017273 kJ/mol
Temperature: 120.06382865275889 K
Total Energy: -2899505.973596152 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5368 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899526.644261205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.644261205 kJ/mol
Kinetic Energy: 20.957681596279144 kJ/mol
Temperature: 105.02623840917043 K
Total Energy: -2899505.686579609 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5370 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899526.1342626694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1342626694 kJ/mol
Kinetic Energy: 20.442127585411072 kJ/mol
Temperature: 102.44261778255267 K
Total Energy: -2899505.692135084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5372 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899527.833935692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.833935692 kJ/mol
Kinetic Energy: 22.352499961853027 kJ/mol
Temperature: 112.0161588126878 K
Total Energy: -2899505.48143573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5374 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899529.153973874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.153973874 kJ/mol
Kinetic Energy: 23.529622957110405 kJ/mol
Temperature: 117.91513192996082 K
Total Energy: -2899505.624350917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5376 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899529.017799762 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.017799762 kJ/mol
Kinetic Energy: 22.860603004693985 kJ/mol
Temperature: 114.56244004464018 K
Total Energy: -2899506.1571967574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5378 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899529.266277136 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.266277136 kJ/mol
Kinetic Energy: 22.964581221342087 kJ/mol
Temperature: 115.0835110858656 K
Total Energy: -2899506.3016959145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5380 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899531.611533289 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.611533289 kJ/mol
Kinetic Energy: 25.326696768403053 kJ/mol
Temperature: 126.92089440786808 K
Total Energy: -2899506.2848365204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5382 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899535.0015389007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0015389007 kJ/mol
Kinetic Energy: 29.049291536211967 kJ/mol
Temperature: 145.57611272428926 K
Total Energy: -2899505.9522473644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5384 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899536.8565054894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8565054894 kJ/mol
Kinetic Energy: 30.74743451923132 kJ/mol
Temperature: 154.08609838124832 K
Total Energy: -2899506.10907097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5386 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899535.924092713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.924092713 kJ/mol
Kinetic Energy: 29.759279623627663 kJ/mol
Temperature: 149.1341101961962 K
Total Energy: -2899506.164813089 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5388 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899533.7504209545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7504209545 kJ/mol
Kinetic Energy: 28.04942573234439 kJ/mol
Temperature: 140.56543710104583 K
Total Energy: -2899505.700995222 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5390 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899532.5486997664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5486997664 kJ/mol
Kinetic Energy: 26.964855030179024 kJ/mol
Temperature: 135.13027574438868 K
Total Energy: -2899505.583844736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5392 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899533.252407975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.252407975 kJ/mol
Kinetic Energy: 27.330084651708603 kJ/mol
Temperature: 136.9605685240856 K
Total Energy: -2899505.9223233233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5394 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899534.2303195484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2303195484 kJ/mol
Kinetic Energy: 28.604209631681442 kJ/mol
Temperature: 143.3456523557564 K
Total Energy: -2899505.6261099167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5396 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899533.5186007177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5186007177 kJ/mol
Kinetic Energy: 27.88364017009735 kJ/mol
Temperature: 139.73462793423192 K
Total Energy: -2899505.6349605476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5398 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899531.968384936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.968384936 kJ/mol
Kinetic Energy: 26.76871782541275 kJ/mol
Temperature: 134.1473639306913 K
Total Energy: -2899505.1996671106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5400 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899531.9554690784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9554690784 kJ/mol
Kinetic Energy: 26.5405885130167 kJ/mol
Temperature: 133.00412852835169 K
Total Energy: -2899505.4148805654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5402 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899533.9508518865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9508518865 kJ/mol
Kinetic Energy: 29.057450130581856 kJ/mol
Temperature: 145.61699828090195 K
Total Energy: -2899504.893401756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5404 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899535.373688592 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.373688592 kJ/mol
Kinetic Energy: 29.992817491292953 kJ/mol
Temperature: 150.3044497518529 K
Total Energy: -2899505.380871101 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5406 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899534.0284984554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0284984554 kJ/mol
Kinetic Energy: 28.131951600313187 kJ/mol
Temperature: 140.97900295490217 K
Total Energy: -2899505.896546855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5408 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899530.5981554743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5981554743 kJ/mol
Kinetic Energy: 25.107618938200176 kJ/mol
Temperature: 125.8230191338618 K
Total Energy: -2899505.490536536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5410 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899528.0141251017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0141251017 kJ/mol
Kinetic Energy: 21.70554369688034 kJ/mol
Temperature: 108.77403574610818 K
Total Energy: -2899506.308581405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5412 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899528.335126697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.335126697 kJ/mol
Kinetic Energy: 22.2082442343235 kJ/mol
Temperature: 111.2932431427554 K
Total Energy: -2899506.1268824628 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5414 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899530.2566560814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2566560814 kJ/mol
Kinetic Energy: 24.31486850976944 kJ/mol
Temperature: 121.8502707593412 K
Total Energy: -2899505.9417875716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5416 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899530.7519239425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7519239425 kJ/mol
Kinetic Energy: 24.82773894071579 kJ/mol
Temperature: 124.42044303274517 K
Total Energy: -2899505.9241850018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5418 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899529.061324126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.061324126 kJ/mol
Kinetic Energy: 23.283790469169617 kJ/mol
Temperature: 116.68317975201703 K
Total Energy: -2899505.777533657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5420 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899528.4664036953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4664036953 kJ/mol
Kinetic Energy: 22.99465924501419 kJ/mol
Temperature: 115.23424253345205 K
Total Energy: -2899505.4717444503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5422 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899531.030335283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.030335283 kJ/mol
Kinetic Energy: 25.434311419725418 kJ/mol
Temperature: 127.46018888918653 K
Total Energy: -2899505.596023863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5424 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899534.6291632997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6291632997 kJ/mol
Kinetic Energy: 28.490905672311783 kJ/mol
Temperature: 142.7778467712125 K
Total Energy: -2899506.1382576274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5426 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899535.8388430662 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8388430662 kJ/mol
Kinetic Energy: 28.860635235905647 kJ/mol
Temperature: 144.63069032714387 K
Total Energy: -2899506.9782078303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5428 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899534.054177334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.054177334 kJ/mol
Kinetic Energy: 26.376224502921104 kJ/mol
Temperature: 132.18044325424904 K
Total Energy: -2899507.677952831 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5430 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899531.6179407486 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6179407486 kJ/mol
Kinetic Energy: 24.060898691415787 kJ/mol
Temperature: 120.5775395858759 K
Total Energy: -2899507.557042057 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5432 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899530.967448523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.967448523 kJ/mol
Kinetic Energy: 23.547329306602478 kJ/mol
Temperature: 118.00386461132004 K
Total Energy: -2899507.420119216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5434 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899532.410159136 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.410159136 kJ/mol
Kinetic Energy: 24.870788276195526 kJ/mol
Temperature: 124.63617823946068 K
Total Energy: -2899507.53937086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5436 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899533.4693960412 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4693960412 kJ/mol
Kinetic Energy: 25.726938873529434 kJ/mol
Temperature: 128.92664693165176 K
Total Energy: -2899507.7424571677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5438 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899532.553569696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.553569696 kJ/mol
Kinetic Energy: 25.659720569849014 kJ/mol
Temperature: 128.58979261141755 K
Total Energy: -2899506.893849126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5440 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899530.9361891444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9361891444 kJ/mol
Kinetic Energy: 23.97969590127468 kJ/mol
Temperature: 120.17060413561295 K
Total Energy: -2899506.956493243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5442 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899531.179630426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.179630426 kJ/mol
Kinetic Energy: 24.26898816321045 kJ/mol
Temperature: 121.62034837055678 K
Total Energy: -2899506.910642263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5444 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899533.204529027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.204529027 kJ/mol
Kinetic Energy: 26.069684967398643 kJ/mol
Temperature: 130.64426692712448 K
Total Energy: -2899507.1348440596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5446 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899534.5282109524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5282109524 kJ/mol
Kinetic Energy: 27.84069600701332 kJ/mol
Temperature: 139.51941978300462 K
Total Energy: -2899506.6875149454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5448 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899533.518732833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.518732833 kJ/mol
Kinetic Energy: 26.9010112285614 kJ/mol
Temperature: 134.8103322287457 K
Total Energy: -2899506.6177216046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5450 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899530.9901023316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9901023316 kJ/mol
Kinetic Energy: 24.673761278390884 kJ/mol
Temperature: 123.64880736308726 K
Total Energy: -2899506.316341053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5452 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899529.8373108623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8373108623 kJ/mol
Kinetic Energy: 23.610973849892616 kJ/mol
Temperature: 118.32280957411686 K
Total Energy: -2899506.2263370124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5454 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899531.3235942223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3235942223 kJ/mol
Kinetic Energy: 24.99836991727352 kJ/mol
Temperature: 125.27553425748845 K
Total Energy: -2899506.325224305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5456 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899533.3639587145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3639587145 kJ/mol
Kinetic Energy: 27.087151914834976 kJ/mol
Temperature: 135.74314800822034 K
Total Energy: -2899506.2768067997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5458 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899533.1282340973 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1282340973 kJ/mol
Kinetic Energy: 27.645696371793747 kJ/mol
Temperature: 138.5422087263242 K
Total Energy: -2899505.4825377255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5460 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899531.8248055023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8248055023 kJ/mol
Kinetic Energy: 25.94973447173834 kJ/mol
Temperature: 130.04315323539083 K
Total Energy: -2899505.8750710306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5462 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899532.4161580675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4161580675 kJ/mol
Kinetic Energy: 26.360389031469822 kJ/mol
Temperature: 132.10108619405497 K
Total Energy: -2899506.055769036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5464 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899535.1415038663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1415038663 kJ/mol
Kinetic Energy: 29.958263359963894 kJ/mol
Temperature: 150.1312869705445 K
Total Energy: -2899505.1832405063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5466 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899537.4681176753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4681176753 kJ/mol
Kinetic Energy: 31.985831066966057 kJ/mol
Temperature: 160.2921346009499 K
Total Energy: -2899505.4822866083 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5468 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899537.1181830387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1181830387 kJ/mol
Kinetic Energy: 30.94947999715805 kJ/mol
Temperature: 155.09861860858086 K
Total Energy: -2899506.1687030415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5470 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899534.494287146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.494287146 kJ/mol
Kinetic Energy: 28.803074538707733 kJ/mol
Temperature: 144.34223363506496 K
Total Energy: -2899505.691212607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5472 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899532.038936471 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.038936471 kJ/mol
Kinetic Energy: 26.654340267181396 kJ/mol
Temperature: 133.57417816850293 K
Total Energy: -2899505.384596204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5474 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899531.5752396886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5752396886 kJ/mol
Kinetic Energy: 26.50129097700119 kJ/mol
Temperature: 132.8071948948533 K
Total Energy: -2899505.0739487116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5476 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899531.922908404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.922908404 kJ/mol
Kinetic Energy: 27.063129767775536 kJ/mol
Temperature: 135.6227646665528 K
Total Energy: -2899504.859778636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5478 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899530.643322062 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.643322062 kJ/mol
Kinetic Energy: 26.068791665136814 kJ/mol
Temperature: 130.639790278508 K
Total Energy: -2899504.574530397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5480 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899527.4046804896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4046804896 kJ/mol
Kinetic Energy: 22.72757652029395 kJ/mol
Temperature: 113.89579802122991 K
Total Energy: -2899504.6771039693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5482 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899524.75287953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.75287953 kJ/mol
Kinetic Energy: 20.711878180503845 kJ/mol
Temperature: 103.79443192196871 K
Total Energy: -2899504.0410013497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5484 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899524.6295223455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6295223455 kJ/mol
Kinetic Energy: 20.89653354883194 kJ/mol
Temperature: 104.71980425613961 K
Total Energy: -2899503.7329887967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5486 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899526.446425656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.446425656 kJ/mol
Kinetic Energy: 23.051230311393738 kJ/mol
Temperature: 115.51773984098315 K
Total Energy: -2899503.3951953445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5488 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899527.689939544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.689939544 kJ/mol
Kinetic Energy: 24.59510012716055 kJ/mol
Temperature: 123.25460895021874 K
Total Energy: -2899503.094839417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5490 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899527.4527882314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4527882314 kJ/mol
Kinetic Energy: 25.077955409884453 kJ/mol
Temperature: 125.67436486680312 K
Total Energy: -2899502.3748328215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5492 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899527.202675172 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.202675172 kJ/mol
Kinetic Energy: 24.4113347530365 kJ/mol
Temperature: 122.33369668683511 K
Total Energy: -2899502.791340419 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5494 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899528.951240966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.951240966 kJ/mol
Kinetic Energy: 26.342668525874615 kJ/mol
Temperature: 132.01228257153483 K
Total Energy: -2899502.60857244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5496 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899532.55089865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.55089865 kJ/mol
Kinetic Energy: 30.363878794014454 kJ/mol
Temperature: 152.16396711616693 K
Total Energy: -2899502.187019856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5498 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899535.353136348 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.353136348 kJ/mol
Kinetic Energy: 33.07331690937281 kJ/mol
Temperature: 165.74190474019503 K
Total Energy: -2899502.2798194387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5500 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899535.8031885475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8031885475 kJ/mol
Kinetic Energy: 33.94554588198662 kJ/mol
Temperature: 170.11294776822672 K
Total Energy: -2899501.8576426655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5502 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899535.3070609076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3070609076 kJ/mol
Kinetic Energy: 33.15175473690033 kJ/mol
Temperature: 166.13498400024378 K
Total Energy: -2899502.1553061707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5504 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899536.217502397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.217502397 kJ/mol
Kinetic Energy: 33.89820331335068 kJ/mol
Temperature: 169.87569767557602 K
Total Energy: -2899502.3192990837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5506 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899538.2189779645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2189779645 kJ/mol
Kinetic Energy: 35.698564887046814 kJ/mol
Temperature: 178.8979362754453 K
Total Energy: -2899502.5204130774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5508 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899539.082266788 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.082266788 kJ/mol
Kinetic Energy: 36.42654740810394 kJ/mol
Temperature: 182.5461101186737 K
Total Energy: -2899502.65571938 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5510 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899537.3654866987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3654866987 kJ/mol
Kinetic Energy: 35.34534305334091 kJ/mol
Temperature: 177.12781870076535 K
Total Energy: -2899502.0201436453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5512 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899533.931060372 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.931060372 kJ/mol
Kinetic Energy: 32.48606541752815 kJ/mol
Temperature: 162.79898307659042 K
Total Energy: -2899501.4449949544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5514 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899531.129256778 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.129256778 kJ/mol
Kinetic Energy: 30.009241864085197 kJ/mol
Temperature: 150.38675800167886 K
Total Energy: -2899501.120014914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5516 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899530.4214793714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4214793714 kJ/mol
Kinetic Energy: 29.541954543441534 kJ/mol
Temperature: 148.04501856270306 K
Total Energy: -2899500.879524828 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5518 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899530.127507789 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.127507789 kJ/mol
Kinetic Energy: 29.453248228877783 kJ/mol
Temperature: 147.60048033938043 K
Total Energy: -2899500.67425956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5520 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899527.801796116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.801796116 kJ/mol
Kinetic Energy: 27.915488839149475 kJ/mol
Temperature: 139.89423270222673 K
Total Energy: -2899499.886307277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5522 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899524.280194097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.280194097 kJ/mol
Kinetic Energy: 24.21404841542244 kJ/mol
Temperature: 121.34502616839356 K
Total Energy: -2899500.066145682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5524 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899522.668428549 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.668428549 kJ/mol
Kinetic Energy: 22.60067892819643 kJ/mol
Temperature: 113.25987001077908 K
Total Energy: -2899500.067749621 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5526 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899523.593024426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.593024426 kJ/mol
Kinetic Energy: 23.80039454996586 kJ/mol
Temperature: 119.2720626446023 K
Total Energy: -2899499.792629876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5528 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899524.8797400678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8797400678 kJ/mol
Kinetic Energy: 24.325240269303322 kJ/mol
Temperature: 121.90224725705274 K
Total Energy: -2899500.5544997985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5530 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899524.4672759306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4672759306 kJ/mol
Kinetic Energy: 24.234103493392467 kJ/mol
Temperature: 121.44552914581108 K
Total Energy: -2899500.233172437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5532 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899522.611572024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.611572024 kJ/mol
Kinetic Energy: 22.686557687819004 kJ/mol
Temperature: 113.69023837194388 K
Total Energy: -2899499.925014336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5534 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899522.1135556363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1135556363 kJ/mol
Kinetic Energy: 22.098022386431694 kJ/mol
Temperature: 110.74088309179253 K
Total Energy: -2899500.01553325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5536 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899524.292933227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.292933227 kJ/mol
Kinetic Energy: 24.432948231697083 kJ/mol
Temperature: 122.44200935263403 K
Total Energy: -2899499.8599849953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5538 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899527.533614766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.533614766 kJ/mol
Kinetic Energy: 27.48060730099678 kJ/mol
Temperature: 137.7148899206339 K
Total Energy: -2899500.053007465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5540 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899528.9258938427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9258938427 kJ/mol
Kinetic Energy: 29.34810470044613 kJ/mol
Temperature: 147.0735695151314 K
Total Energy: -2899499.5777891423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5542 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899528.3440935486 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3440935486 kJ/mol
Kinetic Energy: 28.931670576334 kJ/mol
Temperature: 144.9866731473347 K
Total Energy: -2899499.4124229723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5544 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899528.666513702 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.666513702 kJ/mol
Kinetic Energy: 28.978884499520063 kJ/mol
Temperature: 145.22327855285113 K
Total Energy: -2899499.6876292024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5546 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899531.5374309057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5374309057 kJ/mol
Kinetic Energy: 31.5314796641469 kJ/mol
Temperature: 158.01522154953216 K
Total Energy: -2899500.0059512416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5548 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899535.190732586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.190732586 kJ/mol
Kinetic Energy: 34.369396179914474 kJ/mol
Temperature: 172.23700916478273 K
Total Energy: -2899500.8213364063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5550 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899537.0017652833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0017652833 kJ/mol
Kinetic Energy: 36.140420496463776 kJ/mol
Temperature: 181.11222855600434 K
Total Energy: -2899500.861344787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5552 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899536.330509025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.330509025 kJ/mol
Kinetic Energy: 35.516809821128845 kJ/mol
Temperature: 177.98709836632446 K
Total Energy: -2899500.813699204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5554 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899534.6973305983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6973305983 kJ/mol
Kinetic Energy: 33.02184370160103 kJ/mol
Temperature: 165.48395457684856 K
Total Energy: -2899501.6754868967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5556 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899533.925910667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.925910667 kJ/mol
Kinetic Energy: 32.60991254448891 kJ/mol
Temperature: 163.4196241442923 K
Total Energy: -2899501.3159981226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5558 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899534.433942614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.433942614 kJ/mol
Kinetic Energy: 32.52480173110962 kJ/mol
Temperature: 162.99310422909525 K
Total Energy: -2899501.909140883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5560 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899533.965175582 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.965175582 kJ/mol
Kinetic Energy: 31.72557032108307 kJ/mol
Temperature: 158.98787739959477 K
Total Energy: -2899502.239605261 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5562 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899530.789460257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.789460257 kJ/mol
Kinetic Energy: 28.881538659334183 kJ/mol
Temperature: 144.73544465898576 K
Total Energy: -2899501.907921598 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5564 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899527.3548112595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3548112595 kJ/mol
Kinetic Energy: 25.719563215970993 kJ/mol
Temperature: 128.8896849439625 K
Total Energy: -2899501.6352480436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5566 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899527.3705988433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3705988433 kJ/mol
Kinetic Energy: 26.10233201086521 kJ/mol
Temperature: 130.80787262724556 K
Total Energy: -2899501.2682668325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5568 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899530.316857357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.316857357 kJ/mol
Kinetic Energy: 28.453527882695198 kJ/mol
Temperature: 142.59053365523422 K
Total Energy: -2899501.8633294743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5570 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899532.894036924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.894036924 kJ/mol
Kinetic Energy: 31.659203560091555 kJ/mol
Temperature: 158.65529045621946 K
Total Energy: -2899501.234833364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5572 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899532.9185203924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9185203924 kJ/mol
Kinetic Energy: 31.21399822831154 kJ/mol
Temperature: 156.4242115507711 K
Total Energy: -2899501.704522164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5574 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899531.490196805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.490196805 kJ/mol
Kinetic Energy: 29.596804477274418 kJ/mol
Temperature: 148.3198906758705 K
Total Energy: -2899501.8933923277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5576 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899531.1671156217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1671156217 kJ/mol
Kinetic Energy: 29.601285196840763 kJ/mol
Temperature: 148.34234512147594 K
Total Energy: -2899501.565830425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5578 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899532.1604603487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1604603487 kJ/mol
Kinetic Energy: 31.06376153230667 kJ/mol
Temperature: 155.67132316567347 K
Total Energy: -2899501.0966988164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5580 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899532.3038500263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3038500263 kJ/mol
Kinetic Energy: 31.27797258645296 kJ/mol
Temperature: 156.7448093306051 K
Total Energy: -2899501.02587744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5582 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899529.720278429 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.720278429 kJ/mol
Kinetic Energy: 28.446511656045914 kJ/mol
Temperature: 142.55537290095828 K
Total Energy: -2899501.273766773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5584 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899526.080579954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.080579954 kJ/mol
Kinetic Energy: 25.7364569157362 kJ/mol
Temperature: 128.97434515463524 K
Total Energy: -2899500.3441230385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5586 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899524.8047981667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8047981667 kJ/mol
Kinetic Energy: 24.830227985978127 kJ/mol
Temperature: 124.43291650505806 K
Total Energy: -2899499.9745701808 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5588 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899526.84648057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.84648057 kJ/mol
Kinetic Energy: 26.55318197607994 kJ/mol
Temperature: 133.06723875588335 K
Total Energy: -2899500.2932985937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5590 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899529.152165581 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.152165581 kJ/mol
Kinetic Energy: 28.79301682114601 kJ/mol
Temperature: 144.29183091100234 K
Total Energy: -2899500.35914876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5592 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899529.611555009 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.611555009 kJ/mol
Kinetic Energy: 28.89243277348578 kJ/mol
Temperature: 144.7900388575323 K
Total Energy: -2899500.7191222357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5594 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899528.9692491074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9692491074 kJ/mol
Kinetic Energy: 28.036935731768608 kJ/mol
Temperature: 140.5028453600569 K
Total Energy: -2899500.9323133756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5596 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899529.194917172 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.194917172 kJ/mol
Kinetic Energy: 28.214392133057117 kJ/mol
Temperature: 141.39214116423923 K
Total Energy: -2899500.980525039 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5598 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899530.7639088607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7639088607 kJ/mol
Kinetic Energy: 29.799541234970093 kJ/mol
Temperature: 149.33587514677822 K
Total Energy: -2899500.964367626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5600 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899531.9996073926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9996073926 kJ/mol
Kinetic Energy: 29.925016498658806 kJ/mol
Temperature: 149.96467537442192 K
Total Energy: -2899502.074590894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5602 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899530.9879045817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9879045817 kJ/mol
Kinetic Energy: 28.945504635572433 kJ/mol
Temperature: 145.056000434185 K
Total Energy: -2899502.042399946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5604 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899527.940599807 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.940599807 kJ/mol
Kinetic Energy: 26.270704746246338 kJ/mol
Temperature: 131.65164701929865 K
Total Energy: -2899501.669895061 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5606 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899526.1909295525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1909295525 kJ/mol
Kinetic Energy: 24.51338504254818 kJ/mol
Temperature: 122.84510621401685 K
Total Energy: -2899501.67754451 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5608 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899527.9466539295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9466539295 kJ/mol
Kinetic Energy: 26.173026591539383 kJ/mol
Temperature: 131.1621477816806 K
Total Energy: -2899501.773627338 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5610 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899531.4519979306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4519979306 kJ/mol
Kinetic Energy: 30.49413039535284 kJ/mol
Temperature: 152.81670323454418 K
Total Energy: -2899500.9578675353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5612 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899533.0587255284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0587255284 kJ/mol
Kinetic Energy: 31.81060390174389 kJ/mol
Temperature: 159.4140102747528 K
Total Energy: -2899501.2481216267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5614 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899532.7249397384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7249397384 kJ/mol
Kinetic Energy: 30.653401182964444 kJ/mol
Temperature: 153.61486459769242 K
Total Energy: -2899502.0715385554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5616 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899532.4938496123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4938496123 kJ/mol
Kinetic Energy: 29.693771976977587 kJ/mol
Temperature: 148.80582857386653 K
Total Energy: -2899502.8000776353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5618 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899533.706857073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.706857073 kJ/mol
Kinetic Energy: 30.502731800079346 kJ/mol
Temperature: 152.85980786800803 K
Total Energy: -2899503.204125273 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5620 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899534.8825743077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8825743077 kJ/mol
Kinetic Energy: 31.76721891760826 kJ/mol
Temperature: 159.1965930157743 K
Total Energy: -2899503.11535539 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5622 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899533.6249309485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6249309485 kJ/mol
Kinetic Energy: 30.942935474216938 kJ/mol
Temperature: 155.06582172579922 K
Total Energy: -2899502.6819954743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5624 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899529.552773236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.552773236 kJ/mol
Kinetic Energy: 27.161076992750168 kJ/mol
Temperature: 136.11361230895272 K
Total Energy: -2899502.391696243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5626 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899525.7976684505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7976684505 kJ/mol
Kinetic Energy: 23.587458670139313 kJ/mol
Temperature: 118.20496682210924 K
Total Energy: -2899502.2102097804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5628 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899524.807551462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.807551462 kJ/mol
Kinetic Energy: 22.53088502585888 kJ/mol
Temperature: 112.9101084690391 K
Total Energy: -2899502.2766664363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5630 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899526.2166226343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2166226343 kJ/mol
Kinetic Energy: 24.54424922168255 kJ/mol
Temperature: 122.99977736030648 K
Total Energy: -2899501.6723734126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5632 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899527.593837305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.593837305 kJ/mol
Kinetic Energy: 26.107440292835236 kJ/mol
Temperature: 130.8334720065271 K
Total Energy: -2899501.486397012 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5634 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899528.319266941 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.319266941 kJ/mol
Kinetic Energy: 26.944982782006264 kJ/mol
Temperature: 135.0306889907332 K
Total Energy: -2899501.374284159 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5636 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899529.396407513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.396407513 kJ/mol
Kinetic Energy: 27.816520994529128 kJ/mol
Temperature: 139.39827037947708 K
Total Energy: -2899501.5798865184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5638 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899531.9617394325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9617394325 kJ/mol
Kinetic Energy: 30.665674149990082 kJ/mol
Temperature: 153.67636870800638 K
Total Energy: -2899501.2960652825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5640 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899535.479959594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.479959594 kJ/mol
Kinetic Energy: 34.10764899663627 kJ/mol
Temperature: 170.9253029081715 K
Total Energy: -2899501.3723105974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5642 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899537.8597364165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8597364165 kJ/mol
Kinetic Energy: 36.58528307452798 kJ/mol
Temperature: 183.34158980326103 K
Total Energy: -2899501.274453342 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5644 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899536.8999214247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8999214247 kJ/mol
Kinetic Energy: 35.00068100914359 kJ/mol
Temperature: 175.40059721120485 K
Total Energy: -2899501.8992404155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5646 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899533.113706504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.113706504 kJ/mol
Kinetic Energy: 30.163358747959137 kJ/mol
Temperature: 151.15909135898573 K
Total Energy: -2899502.950347756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5648 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899530.1116489307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1116489307 kJ/mol
Kinetic Energy: 27.369676925241947 kJ/mol
Temperature: 137.1589791898919 K
Total Energy: -2899502.7419720055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5650 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899529.583110683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.583110683 kJ/mol
Kinetic Energy: 26.854669094085693 kJ/mol
Temperature: 134.57809565994984 K
Total Energy: -2899502.728441589 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5652 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899529.4633155344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4633155344 kJ/mol
Kinetic Energy: 26.676899939775467 kJ/mol
Temperature: 133.687232541498 K
Total Energy: -2899502.7864155946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.747483622461223 kJ/mol
Step: 5654 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899527.817980517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.817980517 kJ/mol
Kinetic Energy: 25.08352643251419 kJ/mol
Temperature: 125.7022832006229 K
Total Energy: -2899502.7344540847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5656 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899525.7305947407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7305947407 kJ/mol
Kinetic Energy: 22.91455002129078 kJ/mol
Temperature: 114.83278732520792 K
Total Energy: -2899502.8160447194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5658 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899525.4790561018 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4790561018 kJ/mol
Kinetic Energy: 22.443021923303604 kJ/mol
Temperature: 112.46979587463562 K
Total Energy: -2899503.0360341785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5660 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899527.4086729586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4086729586 kJ/mol
Kinetic Energy: 23.868433713912964 kJ/mol
Temperature: 119.61303058139633 K
Total Energy: -2899503.5402392447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5662 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899529.7964399047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7964399047 kJ/mol
Kinetic Energy: 26.375907473266125 kJ/mol
Temperature: 132.17885450828143 K
Total Energy: -2899503.4205324315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5664 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899530.3706179713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3706179713 kJ/mol
Kinetic Energy: 27.13943907432258 kJ/mol
Temperature: 136.00517716697323 K
Total Energy: -2899503.231178897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5666 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899529.040557269 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.040557269 kJ/mol
Kinetic Energy: 25.99708267301321 kJ/mol
Temperature: 130.28043155515607 K
Total Energy: -2899503.043474596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5668 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899528.126969394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.126969394 kJ/mol
Kinetic Energy: 25.6675940528512 kJ/mol
Temperature: 128.62924937571177 K
Total Energy: -2899502.459375341 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5670 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899529.5753381546 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5753381546 kJ/mol
Kinetic Energy: 26.45004278421402 kJ/mol
Temperature: 132.55037235992842 K
Total Energy: -2899503.1252953704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5672 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899531.9244965604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9244965604 kJ/mol
Kinetic Energy: 28.761607348918915 kJ/mol
Temperature: 144.1344271111939 K
Total Energy: -2899503.1628892114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5674 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899533.1826066733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1826066733 kJ/mol
Kinetic Energy: 30.14383637905121 kJ/mol
Temperature: 151.06125797212866 K
Total Energy: -2899503.0387702943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5676 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899533.1266247723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1266247723 kJ/mol
Kinetic Energy: 29.961797177791595 kJ/mol
Temperature: 150.14899616189572 K
Total Energy: -2899503.1648275945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5678 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899533.317822401 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.317822401 kJ/mol
Kinetic Energy: 30.29109637439251 kJ/mol
Temperature: 151.79922907393197 K
Total Energy: -2899503.0267260266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5680 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899534.754066274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.754066274 kJ/mol
Kinetic Energy: 32.279515609145164 kJ/mol
Temperature: 161.7638900812635 K
Total Energy: -2899502.474550665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5682 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899536.591097922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.591097922 kJ/mol
Kinetic Energy: 34.046468645334244 kJ/mol
Temperature: 170.61870686927833 K
Total Energy: -2899502.5446292767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5684 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899536.399756259 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.399756259 kJ/mol
Kinetic Energy: 33.31549662351608 kJ/mol
Temperature: 166.9555515970111 K
Total Energy: -2899503.0842596353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5686 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899533.3924756465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3924756465 kJ/mol
Kinetic Energy: 31.1041541993618 kJ/mol
Temperature: 155.87374488205586 K
Total Energy: -2899502.288321447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5688 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899529.346676135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.346676135 kJ/mol
Kinetic Energy: 26.30102076381445 kJ/mol
Temperature: 131.80357113715004 K
Total Energy: -2899503.045655371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5690 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899527.241992552 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.241992552 kJ/mol
Kinetic Energy: 24.095718026161194 kJ/mol
Temperature: 120.75203139382803 K
Total Energy: -2899503.1462745257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5692 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899527.0872415043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0872415043 kJ/mol
Kinetic Energy: 24.006674259901047 kJ/mol
Temperature: 120.30580208257878 K
Total Energy: -2899503.0805672444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5694 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899526.6178363897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6178363897 kJ/mol
Kinetic Energy: 23.85892355442047 kJ/mol
Temperature: 119.56537186143824 K
Total Energy: -2899502.7589128353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5696 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899525.281599037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.281599037 kJ/mol
Kinetic Energy: 22.433285027742386 kJ/mol
Temperature: 112.42100090130427 K
Total Energy: -2899502.848314009 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5698 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899524.595272722 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.595272722 kJ/mol
Kinetic Energy: 21.88819630816579 kJ/mol
Temperature: 109.68937156752503 K
Total Energy: -2899502.707076414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5700 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899525.9359911387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9359911387 kJ/mol
Kinetic Energy: 23.144688222557306 kJ/mol
Temperature: 115.9860899690255 K
Total Energy: -2899502.791302916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5702 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899529.0188386124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0188386124 kJ/mol
Kinetic Energy: 26.813763976097107 kJ/mol
Temperature: 134.37310587354202 K
Total Energy: -2899502.2050746363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5704 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899531.6651967787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6651967787 kJ/mol
Kinetic Energy: 29.32703870534897 kJ/mol
Temperature: 146.96800048006247 K
Total Energy: -2899502.3381580734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5706 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899532.247654375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.247654375 kJ/mol
Kinetic Energy: 29.992657527327538 kJ/mol
Temperature: 150.30364811673445 K
Total Energy: -2899502.254996848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5708 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899531.1097276816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1097276816 kJ/mol
Kinetic Energy: 29.760658532381058 kJ/mol
Temperature: 149.1410203879945 K
Total Energy: -2899501.3490691492 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5710 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899530.6679695686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6679695686 kJ/mol
Kinetic Energy: 29.460694208741188 kJ/mol
Temperature: 147.63779473662095 K
Total Energy: -2899501.20727536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5712 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899532.081896111 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.081896111 kJ/mol
Kinetic Energy: 30.696506589651108 kJ/mol
Temperature: 153.8308807967457 K
Total Energy: -2899501.3853895213 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5714 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899532.933127895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.933127895 kJ/mol
Kinetic Energy: 32.790376998484135 kJ/mol
Temperature: 164.3239943477717 K
Total Energy: -2899500.1427508965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5716 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899531.156492633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.156492633 kJ/mol
Kinetic Energy: 31.081207148730755 kJ/mol
Temperature: 155.7587492228608 K
Total Energy: -2899500.075285484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5718 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899527.8621961167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8621961167 kJ/mol
Kinetic Energy: 27.97851312160492 kJ/mol
Temperature: 140.21006932205148 K
Total Energy: -2899499.883682995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5720 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899525.7739647054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7739647054 kJ/mol
Kinetic Energy: 26.25205133855343 kJ/mol
Temperature: 131.55816829959872 K
Total Energy: -2899499.521913367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5722 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899525.9555672193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9555672193 kJ/mol
Kinetic Energy: 25.908328145742416 kJ/mol
Temperature: 129.83565172117432 K
Total Energy: -2899500.0472390736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5724 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899527.1423204765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1423204765 kJ/mol
Kinetic Energy: 27.54423677921295 kJ/mol
Temperature: 138.03375938710053 K
Total Energy: -2899499.5980836973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5726 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899526.8147759093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8147759093 kJ/mol
Kinetic Energy: 27.51932579278946 kJ/mol
Temperature: 137.90892176195092 K
Total Energy: -2899499.2954501165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5728 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899524.8355662473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8355662473 kJ/mol
Kinetic Energy: 25.736866682767868 kJ/mol
Temperature: 128.9763986398818 K
Total Energy: -2899499.0986995646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5730 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899523.673807638 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.673807638 kJ/mol
Kinetic Energy: 24.74158239364624 kJ/mol
Temperature: 123.98868258197832 K
Total Energy: -2899498.9322252446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5732 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899525.3800257226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3800257226 kJ/mol
Kinetic Energy: 26.946113973855972 kJ/mol
Temperature: 135.03635778689028 K
Total Energy: -2899498.4339117487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5734 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899528.459930422 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.459930422 kJ/mol
Kinetic Energy: 30.349120035767555 kJ/mol
Temperature: 152.09000584067272 K
Total Energy: -2899498.110810386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5736 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899529.687718251 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.687718251 kJ/mol
Kinetic Energy: 31.14010539650917 kJ/mol
Temperature: 156.05390884653582 K
Total Energy: -2899498.5476128543 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5738 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899528.2887444096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2887444096 kJ/mol
Kinetic Energy: 29.775408148765564 kJ/mol
Temperature: 149.21493585043373 K
Total Energy: -2899498.513336261 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5740 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899526.660567333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.660567333 kJ/mol
Kinetic Energy: 28.068996533751488 kJ/mol
Temperature: 140.6635132000169 K
Total Energy: -2899498.5915707992 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5742 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899526.6253400245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6253400245 kJ/mol
Kinetic Energy: 28.82996442168951 kJ/mol
Temperature: 144.476988199775 K
Total Energy: -2899497.795375603 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5744 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899527.6763418997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6763418997 kJ/mol
Kinetic Energy: 29.994873017072678 kJ/mol
Temperature: 150.31475070711866 K
Total Energy: -2899497.6814688826 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5746 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899528.0443550325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0443550325 kJ/mol
Kinetic Energy: 30.02481871843338 kJ/mol
Temperature: 150.46481904153774 K
Total Energy: -2899498.019536314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5748 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899527.163661972 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.163661972 kJ/mol
Kinetic Energy: 29.814558994024992 kJ/mol
Temperature: 149.41113436548645 K
Total Energy: -2899497.349102978 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5750 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899526.260541657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.260541657 kJ/mol
Kinetic Energy: 29.673854069784284 kJ/mol
Temperature: 148.706013006964 K
Total Energy: -2899496.586687587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5752 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899527.598247524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.598247524 kJ/mol
Kinetic Energy: 31.25584864243865 kJ/mol
Temperature: 156.63393854521198 K
Total Energy: -2899496.3423988814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5754 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899531.3110190914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3110190914 kJ/mol
Kinetic Energy: 34.62010407447815 kJ/mol
Temperature: 173.49339370257343 K
Total Energy: -2899496.690915017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5756 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899534.573597364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.573597364 kJ/mol
Kinetic Energy: 37.011238396167755 kJ/mol
Temperature: 185.47620020645257 K
Total Energy: -2899497.562358968 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5758 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899535.673121704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.673121704 kJ/mol
Kinetic Energy: 38.179410979151726 kJ/mol
Temperature: 191.33031969194536 K
Total Energy: -2899497.4937107246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5760 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899535.347234611 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.347234611 kJ/mol
Kinetic Energy: 36.52221621572971 kJ/mol
Temperature: 183.02553981856042 K
Total Energy: -2899498.825018395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5762 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899535.2658379055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2658379055 kJ/mol
Kinetic Energy: 36.52008794993162 kJ/mol
Temperature: 183.01487433773985 K
Total Energy: -2899498.7457499555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5764 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899535.922385535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.922385535 kJ/mol
Kinetic Energy: 36.615446120500565 kJ/mol
Temperature: 183.4927473271937 K
Total Energy: -2899499.3069394147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5766 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899535.879181799 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.879181799 kJ/mol
Kinetic Energy: 36.69644097983837 kJ/mol
Temperature: 183.89864076381508 K
Total Energy: -2899499.182740819 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5768 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899533.4921098505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4921098505 kJ/mol
Kinetic Energy: 32.95742616057396 kJ/mol
Temperature: 165.16113585329074 K
Total Energy: -2899500.53468369 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5770 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899529.514353221 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.514353221 kJ/mol
Kinetic Energy: 29.443659722805023 kJ/mol
Temperature: 147.55242899743408 K
Total Energy: -2899500.070693498 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5772 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899526.018050624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.018050624 kJ/mol
Kinetic Energy: 26.300738885998726 kJ/mol
Temperature: 131.80215854928622 K
Total Energy: -2899499.717311738 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5774 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899524.832216721 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.832216721 kJ/mol
Kinetic Energy: 25.45592787116766 kJ/mol
Temperature: 127.56851645262924 K
Total Energy: -2899499.37628885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5776 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899525.2810025266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2810025266 kJ/mol
Kinetic Energy: 25.89016755670309 kJ/mol
Temperature: 129.74464268731086 K
Total Energy: -2899499.39083497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5778 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899525.4217592636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4217592636 kJ/mol
Kinetic Energy: 26.133505284786224 kJ/mol
Temperature: 130.96409275511525 K
Total Energy: -2899499.288253979 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5780 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899524.746195806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.746195806 kJ/mol
Kinetic Energy: 25.71005129814148 kJ/mol
Temperature: 128.84201741236546 K
Total Energy: -2899499.036144508 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5782 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899524.5504940785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5504940785 kJ/mol
Kinetic Energy: 25.346489643561654 kJ/mol
Temperature: 127.02008339571773 K
Total Energy: -2899499.204004435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5784 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899525.851057388 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.851057388 kJ/mol
Kinetic Energy: 26.842270523309708 kJ/mol
Temperature: 134.51596210551685 K
Total Energy: -2899499.0087868646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5786 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899527.848716307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.848716307 kJ/mol
Kinetic Energy: 29.078088901937008 kJ/mol
Temperature: 145.72042634907163 K
Total Energy: -2899498.770627405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5788 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899529.1201084796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1201084796 kJ/mol
Kinetic Energy: 30.81277058646083 kJ/mol
Temperature: 154.4135201593701 K
Total Energy: -2899498.307337893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5790 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899528.679552474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.679552474 kJ/mol
Kinetic Energy: 30.097591042518616 kJ/mol
Temperature: 150.82950649152374 K
Total Energy: -2899498.5819614315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5792 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899527.2663842356 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2663842356 kJ/mol
Kinetic Energy: 27.14825588464737 kJ/mol
Temperature: 136.0493612728785 K
Total Energy: -2899500.118128351 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5794 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899527.2279314646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2279314646 kJ/mol
Kinetic Energy: 27.566281370818615 kJ/mol
Temperature: 138.1442325099492 K
Total Energy: -2899499.6616500937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5796 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899529.293816941 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.293816941 kJ/mol
Kinetic Energy: 29.59548331052065 kJ/mol
Temperature: 148.31326984933384 K
Total Energy: -2899499.6983336303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5798 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899531.384012291 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.384012291 kJ/mol
Kinetic Energy: 31.355003982782364 kJ/mol
Temperature: 157.1308404743037 K
Total Energy: -2899500.0290083084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5800 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899531.6872677645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6872677645 kJ/mol
Kinetic Energy: 31.330503165721893 kJ/mol
Temperature: 157.00805835062314 K
Total Energy: -2899500.3567645987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5802 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899531.330972084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.330972084 kJ/mol
Kinetic Energy: 32.15564902126789 kJ/mol
Temperature: 161.14315148813407 K
Total Energy: -2899499.1753230626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5804 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899532.19691217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.19691217 kJ/mol
Kinetic Energy: 32.86611722409725 kJ/mol
Temperature: 164.7035549855199 K
Total Energy: -2899499.330794946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5806 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899534.4197655837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4197655837 kJ/mol
Kinetic Energy: 34.70444989204407 kJ/mol
Temperature: 173.91607995743414 K
Total Energy: -2899499.7153156917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5808 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899536.191198183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.191198183 kJ/mol
Kinetic Energy: 37.20413474738598 kJ/mol
Temperature: 186.44287097479278 K
Total Energy: -2899498.987063436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5810 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899535.090471307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.090471307 kJ/mol
Kinetic Energy: 36.00032830238342 kJ/mol
Temperature: 180.41017780162323 K
Total Energy: -2899499.0901430044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5812 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899531.758502016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.758502016 kJ/mol
Kinetic Energy: 33.140429958701134 kJ/mol
Temperature: 166.07823159422904 K
Total Energy: -2899498.618072057 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5814 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899528.618134641 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.618134641 kJ/mol
Kinetic Energy: 30.972814679145813 kJ/mol
Temperature: 155.21555682344925 K
Total Energy: -2899497.645319962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5816 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899527.2566947574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2566947574 kJ/mol
Kinetic Energy: 29.8717360496521 kJ/mol
Temperature: 149.69766849609815 K
Total Energy: -2899497.3849587077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5818 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899526.1980379596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1980379596 kJ/mol
Kinetic Energy: 28.259813606739044 kJ/mol
Temperature: 141.61976398129076 K
Total Energy: -2899497.938224353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5820 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899523.9498567386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9498567386 kJ/mol
Kinetic Energy: 25.833896532654762 kJ/mol
Temperature: 129.46264899635426 K
Total Energy: -2899498.115960206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5822 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899521.748106483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.748106483 kJ/mol
Kinetic Energy: 23.728621661663055 kJ/mol
Temperature: 118.91238371525245 K
Total Energy: -2899498.0194848212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5824 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899521.897679324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.897679324 kJ/mol
Kinetic Energy: 23.64514911174774 kJ/mol
Temperature: 118.49407370859677 K
Total Energy: -2899498.252530212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5826 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899525.0468708775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0468708775 kJ/mol
Kinetic Energy: 27.078922890126705 kJ/mol
Temperature: 135.70190950066333 K
Total Energy: -2899497.9679479874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5828 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899529.524913796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.524913796 kJ/mol
Kinetic Energy: 31.373055830597878 kJ/mol
Temperature: 157.2213045680389 K
Total Energy: -2899498.1518579656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5830 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899532.829957201 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.829957201 kJ/mol
Kinetic Energy: 35.260583236813545 kJ/mol
Temperature: 176.70305775298468 K
Total Energy: -2899497.5693739643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5832 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899534.0631731506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0631731506 kJ/mol
Kinetic Energy: 37.478518947958946 kJ/mol
Temperature: 187.81790572435222 K
Total Energy: -2899496.5846542027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5834 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899534.69768788 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.69768788 kJ/mol
Kinetic Energy: 38.459134835749865 kJ/mol
Temperature: 192.7321133167242 K
Total Energy: -2899496.2385530444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5836 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899535.9432485886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9432485886 kJ/mol
Kinetic Energy: 40.08641304075718 kJ/mol
Temperature: 200.88697090113791 K
Total Energy: -2899495.856835548 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5838 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899536.543662938 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.543662938 kJ/mol
Kinetic Energy: 40.37048441171646 kJ/mol
Temperature: 202.3105514338666 K
Total Energy: -2899496.173178526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5840 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899534.38336582 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.38336582 kJ/mol
Kinetic Energy: 37.31148710846901 kJ/mol
Temperature: 186.98085102841165 K
Total Energy: -2899497.0718787117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5842 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899529.909588874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.909588874 kJ/mol
Kinetic Energy: 32.2697581499815 kJ/mol
Temperature: 161.71499205656153 K
Total Energy: -2899497.639830724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5844 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899525.9189553666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9189553666 kJ/mol
Kinetic Energy: 29.31683934852481 kJ/mol
Temperature: 146.91688795234737 K
Total Energy: -2899496.602116018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5846 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899524.9852928696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9852928696 kJ/mol
Kinetic Energy: 28.913390271365643 kJ/mol
Temperature: 144.89506417527454 K
Total Energy: -2899496.0719025983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5848 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899525.930714407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.930714407 kJ/mol
Kinetic Energy: 30.01266360282898 kJ/mol
Temperature: 150.40390552572282 K
Total Energy: -2899495.918050804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5850 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899526.2714375495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2714375495 kJ/mol
Kinetic Energy: 30.223260939121246 kJ/mol
Temperature: 151.459282092456 K
Total Energy: -2899496.0481766104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5852 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899525.091910694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.091910694 kJ/mol
Kinetic Energy: 28.601948276162148 kJ/mol
Temperature: 143.33431991601083 K
Total Energy: -2899496.4899624176 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5854 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899523.917534088 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.917534088 kJ/mol
Kinetic Energy: 28.28184847906232 kJ/mol
Temperature: 141.73018839743185 K
Total Energy: -2899495.6356856087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5856 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899524.933368009 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.933368009 kJ/mol
Kinetic Energy: 28.985751807689667 kJ/mol
Temperature: 145.2576930247829 K
Total Energy: -2899495.9476162014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5858 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899528.0572611634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0572611634 kJ/mol
Kinetic Energy: 32.7549152225256 kJ/mol
Temperature: 164.14628304324958 K
Total Energy: -2899495.302345941 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5860 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899530.115546254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.115546254 kJ/mol
Kinetic Energy: 35.9520416110754 kJ/mol
Temperature: 180.16819638158836 K
Total Energy: -2899494.163504643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5862 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899529.445908508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.445908508 kJ/mol
Kinetic Energy: 36.417703449726105 kJ/mol
Temperature: 182.5017899644236 K
Total Energy: -2899493.028205058 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5864 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899527.922679109 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.922679109 kJ/mol
Kinetic Energy: 34.527671471238136 kJ/mol
Temperature: 173.03018174947314 K
Total Energy: -2899493.395007638 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5866 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899528.3435898055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3435898055 kJ/mol
Kinetic Energy: 34.75437408685684 kJ/mol
Temperature: 174.16626747759014 K
Total Energy: -2899493.5892157187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5868 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899529.922905277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.922905277 kJ/mol
Kinetic Energy: 35.83041122555733 kJ/mol
Temperature: 179.5586641769628 K
Total Energy: -2899494.0924940514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5870 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899530.327395194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.327395194 kJ/mol
Kinetic Energy: 36.62508907914162 kJ/mol
Temperature: 183.54107154991618 K
Total Energy: -2899493.702306115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5872 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899528.508485669 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.508485669 kJ/mol
Kinetic Energy: 34.945609636604786 kJ/mol
Temperature: 175.1246153915933 K
Total Energy: -2899493.562876032 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5874 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899525.8607373633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8607373633 kJ/mol
Kinetic Energy: 32.625019788742065 kJ/mol
Temperature: 163.49533180448117 K
Total Energy: -2899493.2357175746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5876 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899524.2170004407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2170004407 kJ/mol
Kinetic Energy: 31.452509105205536 kJ/mol
Temperature: 157.61947258691055 K
Total Energy: -2899492.7644913355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5878 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899524.3438297277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3438297277 kJ/mol
Kinetic Energy: 31.99877679347992 kJ/mol
Temperature: 160.35701014326497 K
Total Energy: -2899492.3450529343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5880 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899524.5485648545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5485648545 kJ/mol
Kinetic Energy: 33.104711294174194 kJ/mol
Temperature: 165.89923293166086 K
Total Energy: -2899491.4438535604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5882 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899523.3500096677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3500096677 kJ/mol
Kinetic Energy: 31.465497195720673 kJ/mol
Temperature: 157.68456042998403 K
Total Energy: -2899491.884512472 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5884 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899522.121986004 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.121986004 kJ/mol
Kinetic Energy: 29.376975506544113 kJ/mol
Temperature: 147.21825117518915 K
Total Energy: -2899492.7450104975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5886 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899523.923514969 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.923514969 kJ/mol
Kinetic Energy: 31.481726199388504 kJ/mol
Temperature: 157.76588961711434 K
Total Energy: -2899492.44178877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5888 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899528.4375120793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4375120793 kJ/mol
Kinetic Energy: 35.94832879304886 kJ/mol
Temperature: 180.14959015792596 K
Total Energy: -2899492.489183286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5890 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899532.990614349 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.990614349 kJ/mol
Kinetic Energy: 40.150708734989166 kJ/mol
Temperature: 201.20917900798742 K
Total Energy: -2899492.839905614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5892 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899535.53493602 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.53493602 kJ/mol
Kinetic Energy: 42.19671058654785 kJ/mol
Temperature: 211.46240655418498 K
Total Energy: -2899493.3382254336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5894 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899536.224265398 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.224265398 kJ/mol
Kinetic Energy: 44.188485994935036 kJ/mol
Temperature: 221.44388651597305 K
Total Energy: -2899492.035779403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5896 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899536.319025217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.319025217 kJ/mol
Kinetic Energy: 44.42526602745056 kJ/mol
Temperature: 222.63047368837871 K
Total Energy: -2899491.8937591896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5898 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899536.885093826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.885093826 kJ/mol
Kinetic Energy: 44.2037895321846 kJ/mol
Temperature: 221.52057786870176 K
Total Energy: -2899492.6813042937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5900 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899536.317340571 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.317340571 kJ/mol
Kinetic Energy: 43.95746001601219 kJ/mol
Temperature: 220.28613490926048 K
Total Energy: -2899492.359880555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5902 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899531.828850597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.828850597 kJ/mol
Kinetic Energy: 39.8960263133049 kJ/mol
Temperature: 199.9328767311561 K
Total Energy: -2899491.932824284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5904 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899524.375069659 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.375069659 kJ/mol
Kinetic Energy: 32.68369381129742 kJ/mol
Temperature: 163.7893677575046 K
Total Energy: -2899491.691375848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5906 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899518.556660418 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.556660418 kJ/mol
Kinetic Energy: 27.754224941134453 kJ/mol
Temperature: 139.08608316899188 K
Total Energy: -2899490.802435477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5908 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899516.620288849 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.620288849 kJ/mol
Kinetic Energy: 25.200964376330376 kJ/mol
Temperature: 126.29080562037907 K
Total Energy: -2899491.4193244725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5910 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899552.5232863887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899552.5232863887 kJ/mol
Kinetic Energy: 63.30046001076698 kJ/mol
Temperature: 317.2206416992853 K
Total Energy: -2899489.222826378 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5912 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899549.7798623643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899549.7798623643 kJ/mol
Kinetic Energy: 61.075768172740936 kJ/mol
Temperature: 306.0719364241302 K
Total Energy: -2899488.7040941915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5914 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899543.1766089313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.1766089313 kJ/mol
Kinetic Energy: 54.40633511543274 kJ/mol
Temperature: 272.6490855657025 K
Total Energy: -2899488.770273816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5916 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899536.1760325907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1760325907 kJ/mol
Kinetic Energy: 47.60709837079048 kJ/mol
Temperature: 238.57574324190404 K
Total Energy: -2899488.56893422 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5918 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899530.9026868762 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9026868762 kJ/mol
Kinetic Energy: 42.618689090013504 kJ/mol
Temperature: 213.5770877370691 K
Total Energy: -2899488.283997786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5920 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899526.250009472 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.250009472 kJ/mol
Kinetic Energy: 39.2234662771225 kJ/mol
Temperature: 196.56244425368618 K
Total Energy: -2899487.026543195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5922 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899520.0880464246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0880464246 kJ/mol
Kinetic Energy: 32.77445378154516 kJ/mol
Temperature: 164.24419756439227 K
Total Energy: -2899487.313592643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5924 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899513.6301424867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.6301424867 kJ/mol
Kinetic Energy: 26.31655839458108 kJ/mol
Temperature: 131.88143561398698 K
Total Energy: -2899487.313584092 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5926 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899510.3901706715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.3901706715 kJ/mol
Kinetic Energy: 23.84051861613989 kJ/mol
Temperature: 119.47313830846234 K
Total Energy: -2899486.5496520554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5928 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899512.095553778 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.095553778 kJ/mol
Kinetic Energy: 25.442211091518402 kJ/mol
Temperature: 127.49977689462847 K
Total Energy: -2899486.6533426866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5930 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899515.3914565207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.3914565207 kJ/mol
Kinetic Energy: 29.267504051327705 kJ/mol
Temperature: 146.6696516031545 K
Total Energy: -2899486.1239524693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5932 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899516.4921320607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.4921320607 kJ/mol
Kinetic Energy: 30.156092330813408 kJ/mol
Temperature: 151.12267681303408 K
Total Energy: -2899486.33603973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5934 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899515.9389600656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.9389600656 kJ/mol
Kinetic Energy: 29.69381546974182 kJ/mol
Temperature: 148.8060465312491 K
Total Energy: -2899486.245144596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5936 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899516.677243238 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.677243238 kJ/mol
Kinetic Energy: 29.960326969623566 kJ/mol
Temperature: 150.1416284369469 K
Total Energy: -2899486.716916268 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5938 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899520.598834575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.598834575 kJ/mol
Kinetic Energy: 33.608946695923805 kJ/mol
Temperature: 168.42613206767507 K
Total Energy: -2899486.989887879 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5940 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899525.6858558133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6858558133 kJ/mol
Kinetic Energy: 37.819653898477554 kJ/mol
Temperature: 189.5274517196129 K
Total Energy: -2899487.866201915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5942 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899528.670250879 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.670250879 kJ/mol
Kinetic Energy: 41.37474352121353 kJ/mol
Temperature: 207.34324344104675 K
Total Energy: -2899487.295507358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5944 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899528.104883758 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.104883758 kJ/mol
Kinetic Energy: 40.705016285181046 kJ/mol
Temperature: 203.98700711130166 K
Total Energy: -2899487.3998674727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5946 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899527.445194513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.445194513 kJ/mol
Kinetic Energy: 39.93254612386227 kJ/mol
Temperature: 200.11589021538316 K
Total Energy: -2899487.512648389 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.3437692234394274 kJ/mol
Step: 5948 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899530.222924122 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.222924122 kJ/mol
Kinetic Energy: 42.30997125059366 kJ/mol
Temperature: 212.02999517078882 K
Total Energy: -2899487.9129528715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5950 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899534.285336599 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.285336599 kJ/mol
Kinetic Energy: 46.985985200852156 kJ/mol
Temperature: 235.46312892121506 K
Total Energy: -2899487.2993513984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5952 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899534.853764491 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.853764491 kJ/mol
Kinetic Energy: 47.315337896347046 kJ/mol
Temperature: 237.1136299348334 K
Total Energy: -2899487.538426595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5954 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899531.1539054997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1539054997 kJ/mol
Kinetic Energy: 42.8525792658329 kJ/mol
Temperature: 214.74919283153395 K
Total Energy: -2899488.301326234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5956 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899526.5003330205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5003330205 kJ/mol
Kinetic Energy: 38.7226587459445 kJ/mol
Temperature: 194.05272337043988 K
Total Energy: -2899487.7776742745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5958 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899524.1725536822 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1725536822 kJ/mol
Kinetic Energy: 36.038662642240524 kJ/mol
Temperature: 180.60228452385746 K
Total Energy: -2899488.13389104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5960 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899524.267047037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.267047037 kJ/mol
Kinetic Energy: 35.88611188530922 kJ/mol
Temperature: 179.83779957387085 K
Total Energy: -2899488.3809351516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5962 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899523.717254853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.717254853 kJ/mol
Kinetic Energy: 36.190214812755585 kJ/mol
Temperature: 181.3617652096776 K
Total Energy: -2899487.52704004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5964 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899520.182512413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.182512413 kJ/mol
Kinetic Energy: 32.999258667230606 kJ/mol
Temperature: 165.37077310716307 K
Total Energy: -2899487.1832537455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5966 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899516.5023531923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.5023531923 kJ/mol
Kinetic Energy: 29.28047752380371 kJ/mol
Temperature: 146.73466619014496 K
Total Energy: -2899487.2218756685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5968 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899517.3616014626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.3616014626 kJ/mol
Kinetic Energy: 30.11191862821579 kJ/mol
Temperature: 150.90130701126856 K
Total Energy: -2899487.2496828344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5970 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899522.4253113884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4253113884 kJ/mol
Kinetic Energy: 35.45962846279144 kJ/mol
Temperature: 177.7005426733336 K
Total Energy: -2899486.9656829257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5972 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899526.6962728323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6962728323 kJ/mol
Kinetic Energy: 40.006486773490906 kJ/mol
Temperature: 200.48643255139254 K
Total Energy: -2899486.689786059 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5974 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899527.3420056556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3420056556 kJ/mol
Kinetic Energy: 41.702518820762634 kJ/mol
Temperature: 208.985839574447 K
Total Energy: -2899485.639486835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5976 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899526.2416918515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2416918515 kJ/mol
Kinetic Energy: 41.447001338005066 kJ/mol
Temperature: 207.70535251587026 K
Total Energy: -2899484.7946905135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5978 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899526.6809447035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6809447035 kJ/mol
Kinetic Energy: 41.666209906339645 kJ/mol
Temperature: 208.80388296416794 K
Total Energy: -2899485.014734797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5980 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899529.2566139367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2566139367 kJ/mol
Kinetic Energy: 44.61152330040932 kJ/mol
Temperature: 223.56387372431976 K
Total Energy: -2899484.6450906363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5982 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899531.3359432607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3359432607 kJ/mol
Kinetic Energy: 45.91623431444168 kJ/mol
Temperature: 230.10223482048042 K
Total Energy: -2899485.4197089463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5984 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899529.5527454466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5527454466 kJ/mol
Kinetic Energy: 44.36215749382973 kJ/mol
Temperature: 222.3142148566341 K
Total Energy: -2899485.1905879527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5986 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899524.2754210243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2754210243 kJ/mol
Kinetic Energy: 39.83433377742767 kJ/mol
Temperature: 199.62371395705145 K
Total Energy: -2899484.441087247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5988 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899519.998402068 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.998402068 kJ/mol
Kinetic Energy: 35.56658515334129 kJ/mol
Temperature: 178.23653988416717 K
Total Energy: -2899484.4318169146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5990 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899519.962111002 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.962111002 kJ/mol
Kinetic Energy: 35.05450963973999 kJ/mol
Temperature: 175.67035121831125 K
Total Energy: -2899484.907601362 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5992 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899521.478178577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.478178577 kJ/mol
Kinetic Energy: 37.0994985178113 kJ/mol
Temperature: 185.91850240172036 K
Total Energy: -2899484.378680059 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5994 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899520.6523785368 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6523785368 kJ/mol
Kinetic Energy: 36.73789309710264 kJ/mol
Temperature: 184.10637175401845 K
Total Energy: -2899483.9144854397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5996 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899517.963270917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.963270917 kJ/mol
Kinetic Energy: 33.48338272422552 kJ/mol
Temperature: 167.7968872933138 K
Total Energy: -2899484.479888193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5998 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899516.8391712965 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.8391712965 kJ/mol
Kinetic Energy: 33.0577397197485 kJ/mol
Temperature: 165.66384202015072 K
Total Energy: -2899483.7814315767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6000 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899519.0628141463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0628141463 kJ/mol
Kinetic Energy: 36.45574700832367 kJ/mol
Temperature: 182.69243948053756 K
Total Energy: -2899482.607067138 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6002 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899523.325812581 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.325812581 kJ/mol
Kinetic Energy: 40.09836336970329 kJ/mol
Temperature: 200.94685815971644 K
Total Energy: -2899483.2274492113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6004 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899525.422165228 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.422165228 kJ/mol
Kinetic Energy: 42.229981899261475 kJ/mol
Temperature: 211.62914068482792 K
Total Energy: -2899483.192183329 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6006 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899523.6036162884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6036162884 kJ/mol
Kinetic Energy: 41.07704049348831 kJ/mol
Temperature: 205.85134993071918 K
Total Energy: -2899482.526575795 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6008 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899521.0467673745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0467673745 kJ/mol
Kinetic Energy: 37.87215185165405 kJ/mol
Temperature: 189.79053723892375 K
Total Energy: -2899483.174615523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 0
QM/MM simulation completed!
Number of steps: 10000
Trajectory saved as trajectory_0_1.pdb
============================================================
Simulation Averages:
============================================================
QM Potential Energy: -2899530.7244772376 ± 7.58587016722466 kJ/mol
QM/MM Interaction Energy: 0.0 ± 0.0 kJ/mol
MM Potential Energy: 0.0 ± 0.0 kJ/mol
Total Potential Energy: -2899530.7244772376 ± 7.58587016722466 kJ/mol
Kinetic Energy: 30.103477943882048 ± 8.29587949157408 kJ/mol
Temperature: 150.8590078036439 ± 41.57354015009446 K
Total Energy: -2899500.6209992934 ± 12.243455602224678 kJ/mol
============================================================
Elapsed time: 8 minutes, 30 seconds
Performance: 0.85 ns/day
Trajectory saved as trajectory_0_1.pdb
* Info * Using 6-31G* basis set for RESP charges...                                                                       
* Info * Using GAFF (v2.11) parameters.                                                                                   
         Reference: J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, D. A. Case, J. Comput. Chem. 2004,
         25, 1157-1174.
                                                                                                                          
* Info * Updated bond angle 4-6-7 (cd-cd-cc) to 126.500 deg                                                               
* Info * Updated bond angle 5-4-6 (cc-cd-cd) to 126.544 deg                                                               
* Info * Full molecule as QM region                                                                                       
QM region parameters written to qm_region.xml
No external MM atoms found in the system
* Info * System parameters written to qm_region_system.xml                                                                
* Info * System coordinates written to qm_region_system.pdb                                                               
QM/MM Simulation Parameters
============================================================
QM Driver: None
Ensemble: NVT
Integration method: LangevinIntegrator
Temperature: 250 K K
Friction: 1.0 /ps 1/ps
Timestep: 0.5 fs fs
Total simulation time in ns: 0.005
============================================================
current datapoints around the given starting structure 10 1 (2, 3, 5, 9) 
 allowed derivation from the given structure (54.0, 90.0) 
 ---------------------------------------
Step: 0 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 41.927437625825405 kJ/mol
Temperature: 210.11298600687596 K
Total Energy: -2899502.0653899782 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899540.973184377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.973184377 kJ/mol
Kinetic Energy: 35.54713332653046 kJ/mol
Temperature: 178.13906000831625 K
Total Energy: -2899505.4260510504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 4 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899536.8193940483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8193940483 kJ/mol
Kinetic Energy: 32.153432071208954 kJ/mol
Temperature: 161.13204157960905 K
Total Energy: -2899504.665961977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 6 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899536.2425974878 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2425974878 kJ/mol
Kinetic Energy: 30.442324578762054 kJ/mol
Temperature: 152.55708625261562 K
Total Energy: -2899505.800272909 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 8 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899537.4121376504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4121376504 kJ/mol
Kinetic Energy: 31.393865942955017 kJ/mol
Temperature: 157.32559128561795 K
Total Energy: -2899506.0182717075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 10 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899536.2759752977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2759752977 kJ/mol
Kinetic Energy: 30.175843685865402 kJ/mol
Temperature: 151.22165772917526 K
Total Energy: -2899506.100131612 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 12 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899531.860069664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.860069664 kJ/mol
Kinetic Energy: 25.966416716575623 kJ/mol
Temperature: 130.12675377180665 K
Total Energy: -2899505.8936529476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 14 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899527.286443801 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.286443801 kJ/mol
Kinetic Energy: 21.49383857101202 kJ/mol
Temperature: 107.7131076601582 K
Total Energy: -2899505.79260523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 16 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899526.3175398973 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3175398973 kJ/mol
Kinetic Energy: 20.62139631062746 kJ/mol
Temperature: 103.3409957728561 K
Total Energy: -2899505.6961435867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 18 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899529.5275251693 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5275251693 kJ/mol
Kinetic Energy: 24.54278740286827 kJ/mol
Temperature: 122.99245167732985 K
Total Energy: -2899504.9847377664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 20 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899532.868236085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.868236085 kJ/mol
Kinetic Energy: 27.99048513174057 kJ/mol
Temperature: 140.27006523261858 K
Total Energy: -2899504.877750953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 22 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899532.2287619063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2287619063 kJ/mol
Kinetic Energy: 27.035464614629745 kJ/mol
Temperature: 135.48412495315853 K
Total Energy: -2899505.1932972916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 24 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899529.3589060185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3589060185 kJ/mol
Kinetic Energy: 24.564379908144474 kJ/mol
Temperature: 123.10065923819825 K
Total Energy: -2899504.7945261104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 26 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899529.0509240455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0509240455 kJ/mol
Kinetic Energy: 23.919997215270996 kJ/mol
Temperature: 119.87143323733713 K
Total Energy: -2899505.13092683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 28 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899532.0867991014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0867991014 kJ/mol
Kinetic Energy: 26.90302050113678 kJ/mol
Temperature: 134.8204013931025 K
Total Energy: -2899505.1837786003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 30 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899535.2978833085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2978833085 kJ/mol
Kinetic Energy: 29.3779356777668 kJ/mol
Temperature: 147.22306292744736 K
Total Energy: -2899505.9199476307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 32 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899535.3222291144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3222291144 kJ/mol
Kinetic Energy: 28.771936982870102 kJ/mol
Temperature: 144.18619250294552 K
Total Energy: -2899506.5502921315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 34 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899532.8524823138 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8524823138 kJ/mol
Kinetic Energy: 26.388378277420998 kJ/mol
Temperature: 132.2413500493224 K
Total Energy: -2899506.4641040363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 36 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899531.741582911 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.741582911 kJ/mol
Kinetic Energy: 25.666792050004005 kJ/mol
Temperature: 128.62523026024581 K
Total Energy: -2899506.074790861 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 38 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899534.544997472 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.544997472 kJ/mol
Kinetic Energy: 28.698514357209206 kJ/mol
Temperature: 143.8182461653765 K
Total Energy: -2899505.8464831146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 40 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899538.535974349 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.535974349 kJ/mol
Kinetic Energy: 31.97286518663168 kJ/mol
Temperature: 160.22715806082417 K
Total Energy: -2899506.5631091623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 42 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899538.5737167126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5737167126 kJ/mol
Kinetic Energy: 32.15203569084406 kJ/mol
Temperature: 161.12504383148317 K
Total Energy: -2899506.421681022 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 44 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899534.403792085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.403792085 kJ/mol
Kinetic Energy: 28.18178739398718 kJ/mol
Temperature: 141.22874746617694 K
Total Energy: -2899506.222004691 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 46 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899530.5855036033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5855036033 kJ/mol
Kinetic Energy: 24.80159323848784 kJ/mol
Temperature: 124.28941781686179 K
Total Energy: -2899505.783910365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 48 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899530.2583350455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2583350455 kJ/mol
Kinetic Energy: 24.563975498080254 kJ/mol
Temperature: 123.09863259858047 K
Total Energy: -2899505.6943595475 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 50 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899531.798376767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.798376767 kJ/mol
Kinetic Energy: 26.41776877641678 kJ/mol
Temperature: 132.38863607141002 K
Total Energy: -2899505.3806079905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 52 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899531.4482362187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4482362187 kJ/mol
Kinetic Energy: 26.59653230011463 kJ/mol
Temperature: 133.2844823210299 K
Total Energy: -2899504.8517039185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 54 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899527.8133306755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8133306755 kJ/mol
Kinetic Energy: 24.49629084765911 kJ/mol
Temperature: 122.7594412524807 K
Total Energy: -2899503.317039828 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 56 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899523.665346262 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.665346262 kJ/mol
Kinetic Energy: 20.16327054798603 kJ/mol
Temperature: 101.0451680904132 K
Total Energy: -2899503.502075714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 58 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899524.058066929 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.058066929 kJ/mol
Kinetic Energy: 20.704377055168152 kJ/mol
Temperature: 103.75684117156894 K
Total Energy: -2899503.353689874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 60 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899528.980930467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.980930467 kJ/mol
Kinetic Energy: 25.806679844856262 kJ/mol
Temperature: 129.3262566989381 K
Total Energy: -2899503.1742506223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 62 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899532.597395502 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.597395502 kJ/mol
Kinetic Energy: 28.59125554561615 kJ/mol
Temperature: 143.28073492081896 K
Total Energy: -2899504.0061399564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 64 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899531.1928236275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1928236275 kJ/mol
Kinetic Energy: 28.06401488184929 kJ/mol
Temperature: 140.63854840808852 K
Total Energy: -2899503.1288087456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 66 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899528.2095230576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2095230576 kJ/mol
Kinetic Energy: 25.26781114935875 kJ/mol
Temperature: 126.62579807117612 K
Total Energy: -2899502.941711908 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 68 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899528.8568883846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8568883846 kJ/mol
Kinetic Energy: 26.19287522137165 kJ/mol
Temperature: 131.26161617560967 K
Total Energy: -2899502.664013163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 70 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899533.1274317564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1274317564 kJ/mol
Kinetic Energy: 30.280986666679382 kJ/mol
Temperature: 151.7485658091215 K
Total Energy: -2899502.8464450897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 72 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899535.9551534005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9551534005 kJ/mol
Kinetic Energy: 32.872942328453064 kJ/mol
Temperature: 164.7377579594485 K
Total Energy: -2899503.082211072 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 74 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899534.0886164685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0886164685 kJ/mol
Kinetic Energy: 31.122187048196793 kJ/mol
Temperature: 155.9641137652856 K
Total Energy: -2899502.9664294203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 76 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899529.409262203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.409262203 kJ/mol
Kinetic Energy: 27.44804087281227 kJ/mol
Temperature: 137.55168821175553 K
Total Energy: -2899501.9612213303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 78 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899527.338146026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.338146026 kJ/mol
Kinetic Energy: 25.04203364253044 kJ/mol
Temperature: 125.49434838526295 K
Total Energy: -2899502.2961123833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 80 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899530.485202999 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.485202999 kJ/mol
Kinetic Energy: 27.641570776700974 kJ/mol
Temperature: 138.52153393308416 K
Total Energy: -2899502.843632222 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 82 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899533.719500809 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.719500809 kJ/mol
Kinetic Energy: 30.87344691157341 kJ/mol
Temperature: 154.71759034756295 K
Total Energy: -2899502.8460538974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.528899238083551 kJ/mol
Step: 84 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899531.333352833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.333352833 kJ/mol
Kinetic Energy: 29.030480913817883 kJ/mol
Temperature: 145.48184614699107 K
Total Energy: -2899502.3028719192 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 86 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899526.037774418 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.037774418 kJ/mol
Kinetic Energy: 24.338201638311148 kJ/mol
Temperature: 121.9672011893506 K
Total Energy: -2899501.6995727797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 88 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899524.237141219 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.237141219 kJ/mol
Kinetic Energy: 22.699896588921547 kJ/mol
Temperature: 113.7570842489974 K
Total Energy: -2899501.53724463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 90 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899527.2395951916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2395951916 kJ/mol
Kinetic Energy: 25.499347120523453 kJ/mol
Temperature: 127.7861054265546 K
Total Energy: -2899501.740248071 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 92 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899530.5714335577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5714335577 kJ/mol
Kinetic Energy: 27.553479686379433 kJ/mol
Temperature: 138.08007881261528 K
Total Energy: -2899503.0179538713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 94 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899530.4131061444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4131061444 kJ/mol
Kinetic Energy: 27.281912103295326 kJ/mol
Temperature: 136.7191591138325 K
Total Energy: -2899503.131194041 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 96 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899526.862432926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.862432926 kJ/mol
Kinetic Energy: 23.397477000951767 kJ/mol
Temperature: 117.25290254010365 K
Total Energy: -2899503.464955925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 98 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899524.2356744464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2356744464 kJ/mol
Kinetic Energy: 20.651921212673187 kJ/mol
Temperature: 103.4939666835431 K
Total Energy: -2899503.583753234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 100 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899527.011581708 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.011581708 kJ/mol
Kinetic Energy: 23.07258066534996 kJ/mol
Temperature: 115.62473389728777 K
Total Energy: -2899503.939001043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 102 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899532.1547215474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1547215474 kJ/mol
Kinetic Energy: 28.081787064671516 kJ/mol
Temperature: 140.72761100318348 K
Total Energy: -2899504.0729344827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 104 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899533.199003462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.199003462 kJ/mol
Kinetic Energy: 29.140053689479828 kJ/mol
Temperature: 146.03095347105068 K
Total Energy: -2899504.0589497727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 106 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899529.7022488746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7022488746 kJ/mol
Kinetic Energy: 24.959974706172943 kJ/mol
Temperature: 125.08312248826223 K
Total Energy: -2899504.7422741684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 108 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899527.4249191745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4249191745 kJ/mol
Kinetic Energy: 22.482938706874847 kJ/mol
Temperature: 112.66983277321248 K
Total Energy: -2899504.9419804676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 110 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899529.841183661 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.841183661 kJ/mol
Kinetic Energy: 23.84182980656624 kJ/mol
Temperature: 119.47970914014928 K
Total Energy: -2899505.9993538545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 112 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899534.447530238 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.447530238 kJ/mol
Kinetic Energy: 28.634024769067764 kJ/mol
Temperature: 143.49506638864705 K
Total Energy: -2899505.813505469 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 114 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899536.02489631 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.02489631 kJ/mol
Kinetic Energy: 30.539392441511154 kJ/mol
Temperature: 153.0435271047739 K
Total Energy: -2899505.4855038687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 116 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899532.9071416305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9071416305 kJ/mol
Kinetic Energy: 28.507507234811783 kJ/mol
Temperature: 142.8610429803485 K
Total Energy: -2899504.3996343957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 118 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899528.969223256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.969223256 kJ/mol
Kinetic Energy: 25.02001455426216 kJ/mol
Temperature: 125.38400306851631 K
Total Energy: -2899503.949208702 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 120 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899530.1029778044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1029778044 kJ/mol
Kinetic Energy: 26.430286571383476 kJ/mol
Temperature: 132.45136709976782 K
Total Energy: -2899503.672691233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 122 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899535.1532180137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1532180137 kJ/mol
Kinetic Energy: 30.357043892145157 kJ/mol
Temperature: 152.1297150434875 K
Total Energy: -2899504.7961741216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 124 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899537.136830944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.136830944 kJ/mol
Kinetic Energy: 31.040217265486717 kJ/mol
Temperature: 155.55333464824886 K
Total Energy: -2899506.0966136786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 126 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899533.872411989 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.872411989 kJ/mol
Kinetic Energy: 27.74001993238926 kJ/mol
Temperature: 139.01489692502574 K
Total Energy: -2899506.1323920568 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 128 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899530.1232945477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1232945477 kJ/mol
Kinetic Energy: 24.429665192961693 kJ/mol
Temperature: 122.42555690261729 K
Total Energy: -2899505.6936293547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 130 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899530.941234427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.941234427 kJ/mol
Kinetic Energy: 25.696253806352615 kJ/mol
Temperature: 128.77287337773507 K
Total Energy: -2899505.2449806207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 132 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899534.6450602044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6450602044 kJ/mol
Kinetic Energy: 29.83544796705246 kJ/mol
Temperature: 149.515816281338 K
Total Energy: -2899504.8096122374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 134 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899536.2087509087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2087509087 kJ/mol
Kinetic Energy: 32.33307725191116 kJ/mol
Temperature: 162.03230611940617 K
Total Energy: -2899503.875673657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 136 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899532.772885426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.772885426 kJ/mol
Kinetic Energy: 28.68959768116474 kJ/mol
Temperature: 143.77356159758398 K
Total Energy: -2899504.083287745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 138 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899527.700199814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.700199814 kJ/mol
Kinetic Energy: 24.11303697526455 kJ/mol
Temperature: 120.83882267697493 K
Total Energy: -2899503.587162839 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 140 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899526.445132869 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.445132869 kJ/mol
Kinetic Energy: 23.22810237109661 kJ/mol
Temperature: 116.40410730605491 K
Total Energy: -2899503.2170304977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 142 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899529.5387653676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5387653676 kJ/mol
Kinetic Energy: 26.306787878274918 kJ/mol
Temperature: 131.83247215539842 K
Total Energy: -2899503.2319774893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 144 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899531.8390309354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8390309354 kJ/mol
Kinetic Energy: 28.346913993358612 kJ/mol
Temperature: 142.05625434061858 K
Total Energy: -2899503.492116942 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 146 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899529.739340245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.739340245 kJ/mol
Kinetic Energy: 25.353690773248672 kJ/mol
Temperature: 127.05617076348547 K
Total Energy: -2899504.3856494715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 148 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899525.718898916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.718898916 kJ/mol
Kinetic Energy: 20.92673210799694 kJ/mol
Temperature: 104.87113974904261 K
Total Energy: -2899504.792166808 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 150 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899525.253276917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.253276917 kJ/mol
Kinetic Energy: 20.096417248249054 kJ/mol
Temperature: 100.71014293200723 K
Total Energy: -2899505.156859669 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 152 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899529.625766661 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.625766661 kJ/mol
Kinetic Energy: 25.188451811671257 kJ/mol
Temperature: 126.22810080291337 K
Total Energy: -2899504.4373148493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 154 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899534.310840424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.310840424 kJ/mol
Kinetic Energy: 30.432251527905464 kJ/mol
Temperature: 152.5066066880745 K
Total Energy: -2899503.8785888962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 156 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899535.241788402 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.241788402 kJ/mol
Kinetic Energy: 31.11267200112343 kJ/mol
Temperature: 155.91643055195826 K
Total Energy: -2899504.129116401 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.8633487288557219 kJ/mol
Step: 158 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899533.277123975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.277123975 kJ/mol
Kinetic Energy: 28.159941226243973 kJ/mol
Temperature: 141.1192687143797 K
Total Energy: -2899505.117182749 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 160 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899532.0545947235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0545947235 kJ/mol
Kinetic Energy: 26.400483340024948 kJ/mol
Temperature: 132.30201273212725 K
Total Energy: -2899505.6541113835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 162 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899533.9082230385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9082230385 kJ/mol
Kinetic Energy: 27.546243607997894 kJ/mol
Temperature: 138.04381630477272 K
Total Energy: -2899506.3619794305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 164 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899536.098534764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.098534764 kJ/mol
Kinetic Energy: 29.86659476161003 kJ/mol
Temperature: 149.6719037118993 K
Total Energy: -2899506.231940002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 166 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899534.562660165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.562660165 kJ/mol
Kinetic Energy: 27.754213005304337 kJ/mol
Temperature: 139.08602335439198 K
Total Energy: -2899506.80844716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 168 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899529.970067962 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.970067962 kJ/mol
Kinetic Energy: 23.503303110599518 kJ/mol
Temperature: 117.78323401645135 K
Total Energy: -2899506.4667648515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 170 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899527.000840944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.000840944 kJ/mol
Kinetic Energy: 21.15759190917015 kJ/mol
Temperature: 106.02805858120084 K
Total Energy: -2899505.8432490346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 172 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899527.727468536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.727468536 kJ/mol
Kinetic Energy: 21.810940712690353 kJ/mol
Temperature: 109.30221688385592 K
Total Energy: -2899505.916527823 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 174 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899530.3195277224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3195277224 kJ/mol
Kinetic Energy: 24.240691035985947 kJ/mol
Temperature: 121.478541615047 K
Total Energy: -2899506.0788366864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 176 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899531.1492830566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1492830566 kJ/mol
Kinetic Energy: 25.36944378912449 kJ/mol
Temperature: 127.13511461008588 K
Total Energy: -2899505.7798392675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 178 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899529.515347816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.515347816 kJ/mol
Kinetic Energy: 24.53514352440834 kJ/mol
Temperature: 122.95414554132834 K
Total Energy: -2899504.9802042916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 180 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899528.232832421 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.232832421 kJ/mol
Kinetic Energy: 22.94945678859949 kJ/mol
Temperature: 115.00771728817237 K
Total Energy: -2899505.2833756325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 182 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899530.608889135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.608889135 kJ/mol
Kinetic Energy: 24.499166779220104 kJ/mol
Temperature: 122.77385354672163 K
Total Energy: -2899506.109722356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 184 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899535.0428599897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0428599897 kJ/mol
Kinetic Energy: 29.449934631586075 kJ/mol
Temperature: 147.58387474979972 K
Total Energy: -2899505.592925358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 186 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899536.6192856897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6192856897 kJ/mol
Kinetic Energy: 30.934585228562355 kJ/mol
Temperature: 155.02397573788 K
Total Energy: -2899505.684700461 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 188 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899533.7826844263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7826844263 kJ/mol
Kinetic Energy: 28.8749677836895 kJ/mol
Temperature: 144.70251571363247 K
Total Energy: -2899504.9077166426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 190 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899530.8956041494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8956041494 kJ/mol
Kinetic Energy: 25.768751174211502 kJ/mol
Temperature: 129.1361829263512 K
Total Energy: -2899505.126852975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 192 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899531.5508340844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5508340844 kJ/mol
Kinetic Energy: 26.396504297852516 kJ/mol
Temperature: 132.28207236659006 K
Total Energy: -2899505.1543297865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 194 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899534.146242796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.146242796 kJ/mol
Kinetic Energy: 29.661123678088188 kJ/mol
Temperature: 148.6422165823846 K
Total Energy: -2899504.485119118 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 196 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899534.989634853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.989634853 kJ/mol
Kinetic Energy: 30.75430002808571 kJ/mol
Temperature: 154.12050383618515 K
Total Energy: -2899504.235334825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 198 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899532.842856026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.842856026 kJ/mol
Kinetic Energy: 28.905283093452454 kJ/mol
Temperature: 144.85443628442582 K
Total Energy: -2899503.9375729323 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 200 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899529.8709788867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8709788867 kJ/mol
Kinetic Energy: 26.29585389792919 kJ/mol
Temperature: 131.7776781734746 K
Total Energy: -2899503.575124989 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 202 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899529.7564880587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7564880587 kJ/mol
Kinetic Energy: 26.50218567252159 kJ/mol
Temperature: 132.81167852557348 K
Total Energy: -2899503.254302386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 204 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899533.034531932 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.034531932 kJ/mol
Kinetic Energy: 28.76545511186123 kJ/mol
Temperature: 144.15370959080718 K
Total Energy: -2899504.26907682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 206 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899535.277634378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.277634378 kJ/mol
Kinetic Energy: 31.247129648923874 kJ/mol
Temperature: 156.5902446333943 K
Total Energy: -2899504.030504729 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 208 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899532.7756287353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7756287353 kJ/mol
Kinetic Energy: 28.367486119270325 kJ/mol
Temperature: 142.1593484252701 K
Total Energy: -2899504.408142616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 210 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899528.673880178 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.673880178 kJ/mol
Kinetic Energy: 24.953671902418137 kJ/mol
Temperature: 125.05153694447212 K
Total Energy: -2899503.7202082756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 212 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899527.8764139838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8764139838 kJ/mol
Kinetic Energy: 24.278829462826252 kJ/mol
Temperature: 121.66966654895151 K
Total Energy: -2899503.597584521 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 214 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899530.6209195415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6209195415 kJ/mol
Kinetic Energy: 26.97981622815132 kJ/mol
Temperature: 135.20525151582154 K
Total Energy: -2899503.6411033133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 216 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899532.7886137012 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7886137012 kJ/mol
Kinetic Energy: 29.019533395767212 kJ/mol
Temperature: 145.42698432291496 K
Total Energy: -2899503.7690803055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 218 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899531.9703701404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9703701404 kJ/mol
Kinetic Energy: 28.488952338695526 kJ/mol
Temperature: 142.7680579364537 K
Total Energy: -2899503.4814178017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 220 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899530.071191751 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.071191751 kJ/mol
Kinetic Energy: 26.156584203243256 kJ/mol
Temperature: 131.079749249893 K
Total Energy: -2899503.9146075477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 222 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899530.553441197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.553441197 kJ/mol
Kinetic Energy: 26.189819872379303 kJ/mol
Temperature: 131.24630475816022 K
Total Energy: -2899504.3636213248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 224 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899534.7461544042 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7461544042 kJ/mol
Kinetic Energy: 30.359317258000374 kJ/mol
Temperature: 152.14110767120752 K
Total Energy: -2899504.3868371462 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 226 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899538.866056647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.866056647 kJ/mol
Kinetic Energy: 33.458479553461075 kJ/mol
Temperature: 167.6720888351525 K
Total Energy: -2899505.4075770937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 228 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899538.7275756663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7275756663 kJ/mol
Kinetic Energy: 33.6924524307251 kJ/mol
Temperature: 168.84460837534695 K
Total Energy: -2899505.0351232355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 230 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899535.45774491 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.45774491 kJ/mol
Kinetic Energy: 30.38969759643078 kJ/mol
Temperature: 152.2933541232917 K
Total Energy: -2899505.0680473135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 232 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899534.164573076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.164573076 kJ/mol
Kinetic Energy: 29.18442539870739 kJ/mol
Temperature: 146.25331555297026 K
Total Energy: -2899504.9801476775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 234 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899536.3254314316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3254314316 kJ/mol
Kinetic Energy: 31.695640724152327 kJ/mol
Temperature: 158.8378897700806 K
Total Energy: -2899504.6297907075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 236 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899538.073018874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.073018874 kJ/mol
Kinetic Energy: 33.53646998759359 kJ/mol
Temperature: 168.06292605114925 K
Total Energy: -2899504.5365488864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 238 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899536.4144196864 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4144196864 kJ/mol
Kinetic Energy: 31.787830889225006 kJ/mol
Temperature: 159.29988678112514 K
Total Energy: -2899504.626588797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.8515575006585804 kJ/mol
Step: 240 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899532.4017763515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4017763515 kJ/mol
Kinetic Energy: 28.33047518134117 kJ/mol
Temperature: 141.97387373080846 K
Total Energy: -2899504.07130117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 242 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899529.3922006553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3922006553 kJ/mol
Kinetic Energy: 25.05241297930479 kJ/mol
Temperature: 125.54636285516432 K
Total Energy: -2899504.339787676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 244 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899530.253135365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.253135365 kJ/mol
Kinetic Energy: 25.484780460596085 kJ/mol
Temperature: 127.71310682261414 K
Total Energy: -2899504.7683549044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 246 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899533.073264124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.073264124 kJ/mol
Kinetic Energy: 27.623484700918198 kJ/mol
Temperature: 138.43089831108935 K
Total Energy: -2899505.449779423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 248 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899532.9974861797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9974861797 kJ/mol
Kinetic Energy: 27.266284599900246 kJ/mol
Temperature: 136.64084425396732 K
Total Energy: -2899505.73120158 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 250 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899529.0123761245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0123761245 kJ/mol
Kinetic Energy: 24.00931951403618 kJ/mol
Temperature: 120.31905837193374 K
Total Energy: -2899505.0030566105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 252 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899526.160181738 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.160181738 kJ/mol
Kinetic Energy: 22.028272576630116 kJ/mol
Temperature: 110.39134251310011 K
Total Energy: -2899504.1319091613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 254 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899527.358440813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.358440813 kJ/mol
Kinetic Energy: 23.636341851204634 kJ/mol
Temperature: 118.44993745997199 K
Total Energy: -2899503.722098962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 256 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899530.5539745223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5539745223 kJ/mol
Kinetic Energy: 26.19868528842926 kJ/mol
Temperature: 131.2907324442753 K
Total Energy: -2899504.355289234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 258 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899531.803672434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.803672434 kJ/mol
Kinetic Energy: 27.7501906696707 kJ/mol
Temperature: 139.06586603024908 K
Total Energy: -2899504.053481764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 260 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899529.957694232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.957694232 kJ/mol
Kinetic Energy: 26.445873968303204 kJ/mol
Temperature: 132.52948097212285 K
Total Energy: -2899503.5118202637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 262 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899527.9874550016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9874550016 kJ/mol
Kinetic Energy: 24.793467074632645 kJ/mol
Temperature: 124.24869478084814 K
Total Energy: -2899503.193987927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 264 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899529.574644819 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.574644819 kJ/mol
Kinetic Energy: 26.277074337005615 kJ/mol
Temperature: 131.6835672560185 K
Total Energy: -2899503.297570482 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 266 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899534.9129734132 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9129734132 kJ/mol
Kinetic Energy: 30.169429436326027 kJ/mol
Temperature: 151.1895136917614 K
Total Energy: -2899504.743543977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 268 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899539.0314496607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.0314496607 kJ/mol
Kinetic Energy: 34.46001294255257 kJ/mol
Temperature: 172.691121308484 K
Total Energy: -2899504.571436718 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 270 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899537.7309250347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.7309250347 kJ/mol
Kinetic Energy: 33.2521882802248 kJ/mol
Temperature: 166.6382914494488 K
Total Energy: -2899504.4787367545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 272 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899533.8894336107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8894336107 kJ/mol
Kinetic Energy: 30.40668796002865 kJ/mol
Temperature: 152.37849875008118 K
Total Energy: -2899503.4827456507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 274 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899533.2710836264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2710836264 kJ/mol
Kinetic Energy: 28.967631101608276 kJ/mol
Temperature: 145.166883858306 K
Total Energy: -2899504.303452525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 276 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899535.723432844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.723432844 kJ/mol
Kinetic Energy: 30.741192623972893 kJ/mol
Temperature: 154.05481807113742 K
Total Energy: -2899504.98224022 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 278 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899536.252880645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.252880645 kJ/mol
Kinetic Energy: 31.464592218399048 kJ/mol
Temperature: 157.68002527357854 K
Total Energy: -2899504.7882884266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 280 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899532.5992460228 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5992460228 kJ/mol
Kinetic Energy: 27.207407146692276 kJ/mol
Temperature: 136.34578883912397 K
Total Energy: -2899505.391838876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 282 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899527.423401631 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.423401631 kJ/mol
Kinetic Energy: 21.877621740102768 kJ/mol
Temperature: 109.63637872567091 K
Total Energy: -2899505.545779891 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.3663768614687919 kJ/mol
Step: 284 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899525.274073269 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.274073269 kJ/mol
Kinetic Energy: 19.41404102742672 kJ/mol
Temperature: 97.29051813602983 K
Total Energy: -2899505.860032242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 286 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899528.1981855268 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1981855268 kJ/mol
Kinetic Energy: 23.235462680459023 kJ/mol
Temperature: 116.44099237859076 K
Total Energy: -2899504.9627228463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 288 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899532.501834687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.501834687 kJ/mol
Kinetic Energy: 28.14185245335102 kJ/mol
Temperature: 141.02861957622684 K
Total Energy: -2899504.3599822335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 290 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899533.1049464494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1049464494 kJ/mol
Kinetic Energy: 29.53297647833824 kJ/mol
Temperature: 148.00002635296556 K
Total Energy: -2899503.571969971 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 292 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899530.5578399478 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5578399478 kJ/mol
Kinetic Energy: 26.35896362364292 kJ/mol
Temperature: 132.09394297921173 K
Total Energy: -2899504.198876324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 294 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899530.4630113603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4630113603 kJ/mol
Kinetic Energy: 26.747122198343277 kJ/mol
Temperature: 134.03914072543006 K
Total Energy: -2899503.715889162 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 296 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899534.662778422 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.662778422 kJ/mol
Kinetic Energy: 30.87519896775484 kJ/mol
Temperature: 154.72637051102578 K
Total Energy: -2899503.787579454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 298 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 60.217873215675354 kJ/mol
Temperature: 301.77272613806537 K
Total Energy: -2899483.7749543884 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 300 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899541.7423003963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.7423003963 kJ/mol
Kinetic Energy: 54.54264010488987 kJ/mol
Temperature: 273.33215731928925 K
Total Energy: -2899487.1996602914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 302 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899536.5900838636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5900838636 kJ/mol
Kinetic Energy: 49.34231114387512 kJ/mol
Temperature: 247.2714985218669 K
Total Energy: -2899487.2477727197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 304 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899531.1393884597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1393884597 kJ/mol
Kinetic Energy: 44.38550737500191 kJ/mol
Temperature: 222.43122923990683 K
Total Energy: -2899486.7538810847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 306 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899526.5384775815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5384775815 kJ/mol
Kinetic Energy: 39.74292451143265 kJ/mol
Temperature: 199.16563030313694 K
Total Energy: -2899486.79555307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 308 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899522.4181374954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4181374954 kJ/mol
Kinetic Energy: 35.214273899793625 kJ/mol
Temperature: 176.47098554365746 K
Total Energy: -2899487.2038635956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 310 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899518.2404190716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.2404190716 kJ/mol
Kinetic Energy: 31.741013564169407 kJ/mol
Temperature: 159.0652688669069 K
Total Energy: -2899486.4994055075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 312 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899515.125379736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.125379736 kJ/mol
Kinetic Energy: 28.150394855067134 kJ/mol
Temperature: 141.0714285250651 K
Total Energy: -2899486.974984881 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 314 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899514.9141325722 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.9141325722 kJ/mol
Kinetic Energy: 27.85208733379841 kJ/mol
Temperature: 139.57650568715061 K
Total Energy: -2899487.0620452384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 316 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899517.672409137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.672409137 kJ/mol
Kinetic Energy: 31.026552885770798 kJ/mol
Temperature: 155.4848576845559 K
Total Energy: -2899486.645856251 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 318 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899521.433172872 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.433172872 kJ/mol
Kinetic Energy: 34.773121654987335 kJ/mol
Temperature: 174.26021806802257 K
Total Energy: -2899486.660051217 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 320 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899523.2610816676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2610816676 kJ/mol
Kinetic Energy: 36.41108510270715 kJ/mol
Temperature: 182.4686231234878 K
Total Energy: -2899486.849996565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 322 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899522.922129168 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.922129168 kJ/mol
Kinetic Energy: 36.92841223999858 kJ/mol
Temperature: 185.06112950388578 K
Total Energy: -2899485.993716928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 324 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899522.358578025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.358578025 kJ/mol
Kinetic Energy: 36.2285441160202 kJ/mol
Temperature: 181.55384669179352 K
Total Energy: -2899486.130033909 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 326 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899522.5895049805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5895049805 kJ/mol
Kinetic Energy: 36.17021653056145 kJ/mol
Temperature: 181.2615468556652 K
Total Energy: -2899486.41928845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 328 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899523.0180498892 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0180498892 kJ/mol
Kinetic Energy: 36.185256242752075 kJ/mol
Temperature: 181.336916089179 K
Total Energy: -2899486.8327936465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 330 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899522.501270423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.501270423 kJ/mol
Kinetic Energy: 36.74846351146698 kJ/mol
Temperature: 184.15934378024247 K
Total Energy: -2899485.7528069117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 332 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899521.574692478 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.574692478 kJ/mol
Kinetic Energy: 36.135629922151566 kJ/mol
Temperature: 181.08822132039865 K
Total Energy: -2899485.439062556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 334 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899521.5650171256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5650171256 kJ/mol
Kinetic Energy: 36.16930632293224 kJ/mol
Temperature: 181.2569854883676 K
Total Energy: -2899485.3957108026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 336 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899523.418851024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.418851024 kJ/mol
Kinetic Energy: 36.68810581788421 kJ/mol
Temperature: 183.85687036556965 K
Total Energy: -2899486.730745206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 338 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899526.1558285174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1558285174 kJ/mol
Kinetic Energy: 39.63185543939471 kJ/mol
Temperature: 198.6090245170364 K
Total Energy: -2899486.523973078 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 340 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899527.753153183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.753153183 kJ/mol
Kinetic Energy: 41.086273334920406 kJ/mol
Temperature: 205.89761891333475 K
Total Energy: -2899486.666879848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 342 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899527.278445562 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.278445562 kJ/mol
Kinetic Energy: 41.136557549238205 kJ/mol
Temperature: 206.14961061656288 K
Total Energy: -2899486.1418880126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 344 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899525.7527268687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7527268687 kJ/mol
Kinetic Energy: 39.226925909519196 kJ/mol
Temperature: 196.57978167601672 K
Total Energy: -2899486.525800959 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 346 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899524.3401257275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3401257275 kJ/mol
Kinetic Energy: 37.51213502883911 kJ/mol
Temperature: 187.98636760830072 K
Total Energy: -2899486.8279906986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 348 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899523.30750399 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.30750399 kJ/mol
Kinetic Energy: 36.61341440677643 kJ/mol
Temperature: 183.4825657024281 K
Total Energy: -2899486.694089583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 350 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899522.2184383655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2184383655 kJ/mol
Kinetic Energy: 35.607635855674744 kJ/mol
Temperature: 178.44225924440894 K
Total Energy: -2899486.61080251 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 352 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899520.6675407025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6675407025 kJ/mol
Kinetic Energy: 35.3809198141098 kJ/mol
Temperature: 177.30610623420142 K
Total Energy: -2899485.2866208884 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 354 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899519.5547680445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5547680445 kJ/mol
Kinetic Energy: 34.26668831706047 kJ/mol
Temperature: 171.7223043086637 K
Total Energy: -2899485.2880797274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.4022713685212075 kJ/mol
Step: 356 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899520.4100493095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4100493095 kJ/mol
Kinetic Energy: 35.18974083662033 kJ/mol
Temperature: 176.3480418234798 K
Total Energy: -2899485.220308473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 358 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899523.287796211 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.287796211 kJ/mol
Kinetic Energy: 37.811897933483124 kJ/mol
Temperature: 189.4885838789667 K
Total Energy: -2899485.4758982775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 360 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899527.006088145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.006088145 kJ/mol
Kinetic Energy: 41.82751333899796 kJ/mol
Temperature: 209.61223061926339 K
Total Energy: -2899485.178574806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 362 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899529.436655082 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.436655082 kJ/mol
Kinetic Energy: 43.78324802964926 kJ/mol
Temperature: 219.41309799773794 K
Total Energy: -2899485.653407052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 364 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899530.3657766418 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3657766418 kJ/mol
Kinetic Energy: 44.44649347662926 kJ/mol
Temperature: 222.7368518260567 K
Total Energy: -2899485.919283165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 366 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899530.3736013984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3736013984 kJ/mol
Kinetic Energy: 44.859380424022675 kJ/mol
Temperature: 224.8059720564487 K
Total Energy: -2899485.5142209744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 368 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899529.84425378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.84425378 kJ/mol
Kinetic Energy: 43.50445078313351 kJ/mol
Temperature: 218.01594793865974 K
Total Energy: -2899486.3398029967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 370 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899528.452871098 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.452871098 kJ/mol
Kinetic Energy: 41.01066915690899 kJ/mol
Temperature: 205.5187400574805 K
Total Energy: -2899487.4422019413 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 372 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899525.997653967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.997653967 kJ/mol
Kinetic Energy: 39.419254560023546 kJ/mol
Temperature: 197.54360749844787 K
Total Energy: -2899486.5783994067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 374 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899523.0337073836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0337073836 kJ/mol
Kinetic Energy: 36.86609276011586 kJ/mol
Temperature: 184.74882489511361 K
Total Energy: -2899486.1676146234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 376 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899520.7973173964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7973173964 kJ/mol
Kinetic Energy: 34.615211218595505 kJ/mol
Temperature: 173.46887389841132 K
Total Energy: -2899486.182106178 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 378 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899520.402306597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.402306597 kJ/mol
Kinetic Energy: 33.24060532450676 kJ/mol
Temperature: 166.5802452260086 K
Total Energy: -2899487.1617012727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 380 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899521.4805329405 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4805329405 kJ/mol
Kinetic Energy: 34.96443983912468 kJ/mol
Temperature: 175.21898009171824 K
Total Energy: -2899486.5160931014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 382 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899522.4270918965 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4270918965 kJ/mol
Kinetic Energy: 35.247862696647644 kJ/mol
Temperature: 176.63931069785266 K
Total Energy: -2899487.1792292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 384 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899522.717890521 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.717890521 kJ/mol
Kinetic Energy: 35.51300090551376 kJ/mol
Temperature: 177.96801056419176 K
Total Energy: -2899487.2048896155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 386 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899522.8994418085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8994418085 kJ/mol
Kinetic Energy: 36.24278688430786 kJ/mol
Temperature: 181.62522216197206 K
Total Energy: -2899486.656654924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 388 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899523.1962466873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1962466873 kJ/mol
Kinetic Energy: 36.93598848581314 kJ/mol
Temperature: 185.0990967091566 K
Total Energy: -2899486.2602582015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 390 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899523.157208062 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.157208062 kJ/mol
Kinetic Energy: 37.86648514866829 kJ/mol
Temperature: 189.76213941753105 K
Total Energy: -2899485.290722913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 392 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899521.8813043297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8813043297 kJ/mol
Kinetic Energy: 36.12591128051281 kJ/mol
Temperature: 181.03951782382742 K
Total Energy: -2899485.755393049 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.7837550829213994 kJ/mol
Step: 394 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899519.251908368 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.251908368 kJ/mol
Kinetic Energy: 34.032936818897724 kJ/mol
Temperature: 170.55089417621375 K
Total Energy: -2899485.218971549 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 396 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899516.369924398 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.369924398 kJ/mol
Kinetic Energy: 30.855323925614357 kJ/mol
Temperature: 154.62676975582536 K
Total Energy: -2899485.5146004725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 398 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899515.1662133937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.1662133937 kJ/mol
Kinetic Energy: 29.06616598367691 kJ/mol
Temperature: 145.66067645498313 K
Total Energy: -2899486.10004741 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 400 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899516.098429608 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.098429608 kJ/mol
Kinetic Energy: 30.097707226872444 kJ/mol
Temperature: 150.83008873176766 K
Total Energy: -2899486.0007223813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 402 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899517.581518977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.581518977 kJ/mol
Kinetic Energy: 31.647951185703278 kJ/mol
Temperature: 158.59890089090695 K
Total Energy: -2899485.9335677912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 404 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899518.256247181 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.256247181 kJ/mol
Kinetic Energy: 32.70087492465973 kJ/mol
Temperature: 163.87546829776883 K
Total Energy: -2899485.5553722563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 406 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899519.1389833954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1389833954 kJ/mol
Kinetic Energy: 33.84795504063368 kJ/mol
Temperature: 169.62388608822175 K
Total Energy: -2899485.291028355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 408 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899521.381556955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.381556955 kJ/mol
Kinetic Energy: 36.37208502739668 kJ/mol
Temperature: 182.27318016913637 K
Total Energy: -2899485.009471928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 410 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899524.525319891 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.525319891 kJ/mol
Kinetic Energy: 38.72688655555248 kJ/mol
Temperature: 194.07391039619924 K
Total Energy: -2899485.7984333355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 412 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899526.6973339124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6973339124 kJ/mol
Kinetic Energy: 41.049526151269674 kJ/mol
Temperature: 205.7134659833822 K
Total Energy: -2899485.647807761 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 414 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899526.748512431 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.748512431 kJ/mol
Kinetic Energy: 41.819928381592035 kJ/mol
Temperature: 209.5742197571755 K
Total Energy: -2899484.9285840495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 416 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899524.823001793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.823001793 kJ/mol
Kinetic Energy: 39.353583823889494 kJ/mol
Temperature: 197.2145085779382 K
Total Energy: -2899485.469417969 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 418 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899522.940237499 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.940237499 kJ/mol
Kinetic Energy: 37.97143945097923 kJ/mol
Temperature: 190.2881019638145 K
Total Energy: -2899484.968798048 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 420 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899521.8414806034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8414806034 kJ/mol
Kinetic Energy: 36.482825465500355 kJ/mol
Temperature: 182.82813905618605 K
Total Energy: -2899485.358655138 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 422 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899520.4510566588 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4510566588 kJ/mol
Kinetic Energy: 35.70023568160832 kJ/mol
Temperature: 178.90630920864135 K
Total Energy: -2899484.750820977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 424 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899517.687842797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.687842797 kJ/mol
Kinetic Energy: 32.47109475173056 kJ/mol
Temperature: 162.72395985858898 K
Total Energy: -2899485.2167480453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 426 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899514.046164832 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.046164832 kJ/mol
Kinetic Energy: 29.254225805401802 kJ/mol
Temperature: 146.6031096903068 K
Total Energy: -2899484.7919390267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 428 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899511.4834559457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.4834559457 kJ/mol
Kinetic Energy: 27.431632176041603 kJ/mol
Temperature: 137.46945851993095 K
Total Energy: -2899484.0518237697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 430 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899511.453808536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.453808536 kJ/mol
Kinetic Energy: 26.902649953961372 kJ/mol
Temperature: 134.81854445220912 K
Total Energy: -2899484.551158582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 432 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899513.2063746452 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.2063746452 kJ/mol
Kinetic Energy: 29.23394186794758 kJ/mol
Temperature: 146.50145981834186 K
Total Energy: -2899483.9724327773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 5.3396394776254 kJ/mol
Step: 434 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899514.2792265248 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.2792265248 kJ/mol
Kinetic Energy: 29.89938387274742 kJ/mol
Temperature: 149.83622136257645 K
Total Energy: -2899484.379842652 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 436 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899514.013124335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.013124335 kJ/mol
Kinetic Energy: 30.377993375062943 kJ/mol
Temperature: 152.23470019546457 K
Total Energy: -2899483.63513096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 438 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899514.20304215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.20304215 kJ/mol
Kinetic Energy: 30.21555534005165 kJ/mol
Temperature: 151.42066665299285 K
Total Energy: -2899483.98748681 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 440 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899516.399846649 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.399846649 kJ/mol
Kinetic Energy: 33.182682156562805 kJ/mol
Temperature: 166.28997206683547 K
Total Energy: -2899483.2171644922 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 442 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899519.414219931 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.414219931 kJ/mol
Kinetic Energy: 37.84434533119202 kJ/mol
Temperature: 189.65118908469407 K
Total Energy: -2899481.5698745996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 444 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899543.1324409046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.1324409046 kJ/mol
Kinetic Energy: 45.24267555773258 kJ/mol
Temperature: 226.72679740676983 K
Total Energy: -2899497.889765347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 446 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899535.9677450606 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9677450606 kJ/mol
Kinetic Energy: 37.74690021574497 kJ/mol
Temperature: 189.16285768793463 K
Total Energy: -2899498.220844845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 448 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899529.0966592412 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0966592412 kJ/mol
Kinetic Energy: 30.48906732723117 kJ/mol
Temperature: 152.79133043759688 K
Total Energy: -2899498.607591914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 450 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899527.9551678775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9551678775 kJ/mol
Kinetic Energy: 28.77137117832899 kJ/mol
Temperature: 144.18335705941828 K
Total Energy: -2899499.183796699 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 452 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899529.687176207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.687176207 kJ/mol
Kinetic Energy: 30.27188877016306 kJ/mol
Temperature: 151.70297308245677 K
Total Energy: -2899499.415287437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 454 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899528.7460597954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7460597954 kJ/mol
Kinetic Energy: 29.53024435043335 kJ/mol
Temperature: 147.98633470890726 K
Total Energy: -2899499.215815445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 456 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899523.3352905847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3352905847 kJ/mol
Kinetic Energy: 24.27790731191635 kJ/mol
Temperature: 121.66504532971658 K
Total Energy: -2899499.057383273 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 458 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899517.9263519254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.9263519254 kJ/mol
Kinetic Energy: 19.47000913321972 kJ/mol
Temperature: 97.57099379815502 K
Total Energy: -2899498.456342792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 460 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899519.7092797123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7092797123 kJ/mol
Kinetic Energy: 21.102494686841965 kJ/mol
Temperature: 105.75194721929569 K
Total Energy: -2899498.6067850254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 462 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899527.7734912764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7734912764 kJ/mol
Kinetic Energy: 28.778629660606384 kJ/mol
Temperature: 144.21973184098238 K
Total Energy: -2899498.994861616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 464 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899532.2357719685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2357719685 kJ/mol
Kinetic Energy: 32.720133274793625 kJ/mol
Temperature: 163.9719785946372 K
Total Energy: -2899499.5156386937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 466 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899529.1367902076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1367902076 kJ/mol
Kinetic Energy: 28.606787860393524 kJ/mol
Temperature: 143.35857275738312 K
Total Energy: -2899500.530002347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 468 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899524.5330282785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5330282785 kJ/mol
Kinetic Energy: 23.185793079435825 kJ/mol
Temperature: 116.19208071654523 K
Total Energy: -2899501.347235199 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 470 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899524.908435255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.908435255 kJ/mol
Kinetic Energy: 23.51633721590042 kJ/mol
Temperature: 117.84855245563529 K
Total Energy: -2899501.392098039 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 472 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899529.359816164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.359816164 kJ/mol
Kinetic Energy: 27.900913685560226 kJ/mol
Temperature: 139.8211915335897 K
Total Energy: -2899501.458902478 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 474 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899532.930522562 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.930522562 kJ/mol
Kinetic Energy: 31.511830389499664 kJ/mol
Temperature: 157.91675219383615 K
Total Energy: -2899501.4186921725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 476 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899531.450708042 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.450708042 kJ/mol
Kinetic Energy: 31.038623452186584 kJ/mol
Temperature: 155.5453474949528 K
Total Energy: -2899500.4120845897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 478 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899526.2606787635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2606787635 kJ/mol
Kinetic Energy: 26.177869245409966 kJ/mol
Temperature: 131.1864160060836 K
Total Energy: -2899500.082809518 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 480 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899524.233367036 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.233367036 kJ/mol
Kinetic Energy: 24.439829990267754 kJ/mol
Temperature: 122.47649624055612 K
Total Energy: -2899499.793537046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 482 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899529.353376991 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.353376991 kJ/mol
Kinetic Energy: 29.45484708249569 kJ/mol
Temperature: 147.60849275146353 K
Total Energy: -2899499.8985299086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 484 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899535.8589273463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8589273463 kJ/mol
Kinetic Energy: 35.60295827686787 kJ/mol
Temperature: 178.41881826861723 K
Total Energy: -2899500.2559690694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 486 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899536.114224433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.114224433 kJ/mol
Kinetic Energy: 35.54855874180794 kJ/mol
Temperature: 178.14620326049692 K
Total Energy: -2899500.565665691 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 488 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899530.900711494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.900711494 kJ/mol
Kinetic Energy: 29.789836794137955 kJ/mol
Temperature: 149.28724281539263 K
Total Energy: -2899501.1108747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 490 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899527.289209966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.289209966 kJ/mol
Kinetic Energy: 25.998525455594063 kJ/mol
Temperature: 130.28766184094 K
Total Energy: -2899501.2906845105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 492 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899528.8807538333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8807538333 kJ/mol
Kinetic Energy: 27.133159823715687 kJ/mol
Temperature: 135.97370965620678 K
Total Energy: -2899501.7475940096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 494 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899532.8957285876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8957285876 kJ/mol
Kinetic Energy: 31.503489911556244 kJ/mol
Temperature: 157.87495515531793 K
Total Energy: -2899501.392238676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 496 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899533.7793524247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7793524247 kJ/mol
Kinetic Energy: 32.348523795604706 kJ/mol
Temperature: 162.10971412721003 K
Total Energy: -2899501.430828629 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 498 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899529.008801217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.008801217 kJ/mol
Kinetic Energy: 27.121356695890427 kJ/mol
Temperature: 135.9145600736895 K
Total Energy: -2899501.8874445213 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 500 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899523.752432214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.752432214 kJ/mol
Kinetic Energy: 21.35440155863762 kJ/mol
Temperature: 107.0143402493919 K
Total Energy: -2899502.3980306555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 502 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899525.4130397234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4130397234 kJ/mol
Kinetic Energy: 23.37080591917038 kJ/mol
Temperature: 117.11924446437929 K
Total Energy: -2899502.0422338042 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 504 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899532.098758563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.098758563 kJ/mol
Kinetic Energy: 30.112661004066467 kJ/mol
Temperature: 150.90502731509721 K
Total Energy: -2899501.986097559 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 506 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899534.911154498 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.911154498 kJ/mol
Kinetic Energy: 32.69178396463394 kJ/mol
Temperature: 163.82991033227296 K
Total Energy: -2899502.2193705332 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 508 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899531.1507158014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1507158014 kJ/mol
Kinetic Energy: 29.541255578398705 kJ/mol
Temperature: 148.041515805545 K
Total Energy: -2899501.609460223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 510 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899526.375813094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.375813094 kJ/mol
Kinetic Energy: 24.880635738372803 kJ/mol
Temperature: 124.68552730059632 K
Total Energy: -2899501.4951773556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 512 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899526.3450145633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3450145633 kJ/mol
Kinetic Energy: 25.845526725053787 kJ/mol
Temperature: 129.52093193924722 K
Total Energy: -2899500.4994878382 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 514 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899530.300868746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.300868746 kJ/mol
Kinetic Energy: 29.80023902654648 kJ/mol
Temperature: 149.33937202328744 K
Total Energy: -2899500.5006297193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 516 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899532.309412477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.309412477 kJ/mol
Kinetic Energy: 31.64599669724703 kJ/mol
Temperature: 158.58910626884293 K
Total Energy: -2899500.66341578 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 518 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899528.34790622 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.34790622 kJ/mol
Kinetic Energy: 27.3800253495574 kJ/mol
Temperature: 137.21083874670026 K
Total Energy: -2899500.96788087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 520 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899521.249823772 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.249823772 kJ/mol
Kinetic Energy: 19.979542694985867 kJ/mol
Temperature: 100.12444385844347 K
Total Energy: -2899501.270281077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 522 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899519.3950565387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.3950565387 kJ/mol
Kinetic Energy: 18.067792281508446 kJ/mol
Temperature: 90.54399700499204 K
Total Energy: -2899501.3272642572 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 524 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899524.9597111368 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9597111368 kJ/mol
Kinetic Energy: 23.209191724658012 kJ/mol
Temperature: 116.30933947344863 K
Total Energy: -2899501.750519412 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 526 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899530.018059419 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.018059419 kJ/mol
Kinetic Energy: 28.67532593756914 kJ/mol
Temperature: 143.70204092205026 K
Total Energy: -2899501.3427334814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 528 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899528.572397941 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.572397941 kJ/mol
Kinetic Energy: 27.885138243436813 kJ/mol
Temperature: 139.74213530125542 K
Total Energy: -2899500.6872596974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 530 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899523.6453652317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6453652317 kJ/mol
Kinetic Energy: 23.41244864463806 kJ/mol
Temperature: 117.32793065864578 K
Total Energy: -2899500.232916587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 532 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899522.3605965315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3605965315 kJ/mol
Kinetic Energy: 22.02102582156658 kJ/mol
Temperature: 110.35502650068723 K
Total Energy: -2899500.33957071 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 534 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899526.930281808 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.930281808 kJ/mol
Kinetic Energy: 26.178833298385143 kJ/mol
Temperature: 131.19124721115486 K
Total Energy: -2899500.7514485097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 536 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899532.22243768 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.22243768 kJ/mol
Kinetic Energy: 30.89270880818367 kJ/mol
Temperature: 154.814118417059 K
Total Energy: -2899501.3297288716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 538 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899532.358626255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.358626255 kJ/mol
Kinetic Energy: 29.91272646188736 kJ/mol
Temperature: 149.90308572166927 K
Total Energy: -2899502.445899793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 540 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899526.859027804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.859027804 kJ/mol
Kinetic Energy: 24.74873447418213 kJ/mol
Temperature: 124.02452414737444 K
Total Energy: -2899502.1102933297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 542 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899522.426898744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.426898744 kJ/mol
Kinetic Energy: 20.830209132283926 kJ/mol
Temperature: 104.38742951551194 K
Total Energy: -2899501.5966896117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 544 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899525.442339576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.442339576 kJ/mol
Kinetic Energy: 23.06387397646904 kJ/mol
Temperature: 115.5811016482739 K
Total Energy: -2899502.3784655994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 546 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899532.0613421663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0613421663 kJ/mol
Kinetic Energy: 29.355948463082314 kJ/mol
Temperature: 147.11287734032516 K
Total Energy: -2899502.705393703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 548 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899533.8836338436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8836338436 kJ/mol
Kinetic Energy: 31.07775516062975 kJ/mol
Temperature: 155.7414501087572 K
Total Energy: -2899502.805878683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.505319488348994 kJ/mol
Step: 550 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899530.2302521714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2302521714 kJ/mol
Kinetic Energy: 26.446335315704346 kJ/mol
Temperature: 132.53179294455737 K
Total Energy: -2899503.7839168557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 552 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899527.5336469198 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5336469198 kJ/mol
Kinetic Energy: 23.709638625383377 kJ/mol
Temperature: 118.81725311195167 K
Total Energy: -2899503.8240082944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 554 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899530.162819153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.162819153 kJ/mol
Kinetic Energy: 25.93576116859913 kJ/mol
Temperature: 129.97312814887923 K
Total Energy: -2899504.2270579846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 556 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899535.53580969 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.53580969 kJ/mol
Kinetic Energy: 31.2193703353405 kJ/mol
Temperature: 156.45113304926755 K
Total Energy: -2899504.316439355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 558 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899537.69509108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.69509108 kJ/mol
Kinetic Energy: 33.18537002801895 kJ/mol
Temperature: 166.30344192642227 K
Total Energy: -2899504.509721052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 560 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899533.362000505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.362000505 kJ/mol
Kinetic Energy: 30.20641928911209 kJ/mol
Temperature: 151.37488272123073 K
Total Energy: -2899503.155581216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 562 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899526.236734397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.236734397 kJ/mol
Kinetic Energy: 23.361411958932877 kJ/mol
Temperature: 117.07216805934003 K
Total Energy: -2899502.875322438 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 564 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899524.4985311828 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4985311828 kJ/mol
Kinetic Energy: 21.506327092647552 kJ/mol
Temperature: 107.77569198966268 K
Total Energy: -2899502.99220409 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 566 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899528.4792471705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4792471705 kJ/mol
Kinetic Energy: 25.960625886917114 kJ/mol
Temperature: 130.09773390844498 K
Total Energy: -2899502.5186212836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 568 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899530.187911779 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.187911779 kJ/mol
Kinetic Energy: 27.18976518511772 kJ/mol
Temperature: 136.25737882803458 K
Total Energy: -2899502.998146594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 570 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899526.2430491988 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2430491988 kJ/mol
Kinetic Energy: 22.892967849969864 kJ/mol
Temperature: 114.72463155138699 K
Total Energy: -2899503.350081349 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 572 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899521.956455151 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.956455151 kJ/mol
Kinetic Energy: 17.8775115609169 kJ/mol
Temperature: 89.59043407229319 K
Total Energy: -2899504.07894359 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 574 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899524.0093422974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0093422974 kJ/mol
Kinetic Energy: 19.505055710673332 kJ/mol
Temperature: 97.74662439842724 K
Total Energy: -2899504.504286587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 576 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899531.2763106576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2763106576 kJ/mol
Kinetic Energy: 26.57372796535492 kJ/mol
Temperature: 133.17020186074936 K
Total Energy: -2899504.7025826923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 578 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899537.2918259674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2918259674 kJ/mol
Kinetic Energy: 32.43761706352234 kJ/mol
Temperature: 162.5561915084978 K
Total Energy: -2899504.854208904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 580 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899536.778399898 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.778399898 kJ/mol
Kinetic Energy: 31.47769883275032 kJ/mol
Temperature: 157.74570708085622 K
Total Energy: -2899505.3007010655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 582 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899532.201091865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.201091865 kJ/mol
Kinetic Energy: 26.02148645091802 kJ/mol
Temperature: 130.4027273818457 K
Total Energy: -2899506.179605414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 584 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899530.744631805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.744631805 kJ/mol
Kinetic Energy: 24.171028196811676 kJ/mol
Temperature: 121.12943687644483 K
Total Energy: -2899506.573603608 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 586 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899534.565242667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.565242667 kJ/mol
Kinetic Energy: 27.97869884967804 kJ/mol
Temperature: 140.2110000700828 K
Total Energy: -2899506.5865438175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 588 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899537.430792602 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.430792602 kJ/mol
Kinetic Energy: 31.028095245361328 kJ/mol
Temperature: 155.49258698540072 K
Total Energy: -2899506.4026973564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 590 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899534.5422539297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5422539297 kJ/mol
Kinetic Energy: 27.831490576267242 kJ/mol
Temperature: 139.47328816487905 K
Total Energy: -2899506.7107633534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 592 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899529.146796857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.146796857 kJ/mol
Kinetic Energy: 21.897250145673752 kJ/mol
Temperature: 109.73474349916074 K
Total Energy: -2899507.2495467113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 594 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899527.424022035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.424022035 kJ/mol
Kinetic Energy: 20.016668148338795 kJ/mol
Temperature: 100.31049242955955 K
Total Energy: -2899507.407353887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 596 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899531.423412124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.423412124 kJ/mol
Kinetic Energy: 23.88543812930584 kJ/mol
Temperature: 119.69824562662241 K
Total Energy: -2899507.537973995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 598 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899536.834159077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.834159077 kJ/mol
Kinetic Energy: 29.659003496170044 kJ/mol
Temperature: 148.63159161270067 K
Total Energy: -2899507.175155581 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 600 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899537.8022605674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8022605674 kJ/mol
Kinetic Energy: 30.885977387428284 kJ/mol
Temperature: 154.78038492426592 K
Total Energy: -2899506.91628318 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 602 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899533.7066721325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7066721325 kJ/mol
Kinetic Energy: 26.38923668861389 kJ/mol
Temperature: 132.2456518466459 K
Total Energy: -2899507.317435444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 604 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899530.4389792904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4389792904 kJ/mol
Kinetic Energy: 23.636196956038475 kJ/mol
Temperature: 118.44921133985248 K
Total Energy: -2899506.8027823344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 606 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899532.959848624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.959848624 kJ/mol
Kinetic Energy: 25.4224934540689 kJ/mol
Temperature: 127.40096494913138 K
Total Energy: -2899507.53735517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 608 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899536.747755633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.747755633 kJ/mol
Kinetic Energy: 29.56566223502159 kJ/mol
Temperature: 148.16382605849307 K
Total Energy: -2899507.182093398 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 610 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899534.8182510384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8182510384 kJ/mol
Kinetic Energy: 27.918674290180206 kJ/mol
Temperature: 139.91019610628254 K
Total Energy: -2899506.8995767483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 612 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899528.396128679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.396128679 kJ/mol
Kinetic Energy: 21.065771162509918 kJ/mol
Temperature: 105.56791285442551 K
Total Energy: -2899507.3303575167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 614 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899524.005642385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.005642385 kJ/mol
Kinetic Energy: 16.97597947716713 kJ/mol
Temperature: 85.07254295316149 K
Total Energy: -2899507.029662908 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 616 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899525.8571366104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8571366104 kJ/mol
Kinetic Energy: 18.5148338470608 kJ/mol
Temperature: 92.78427791711573 K
Total Energy: -2899507.3423027634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 618 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899531.8401647396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8401647396 kJ/mol
Kinetic Energy: 24.482010029256344 kJ/mol
Temperature: 122.6878750999291 K
Total Energy: -2899507.3581547104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.3097129693530581 kJ/mol
Step: 620 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899535.638457504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.638457504 kJ/mol
Kinetic Energy: 28.200695380568504 kJ/mol
Temperature: 141.32350196931245 K
Total Energy: -2899507.4377621235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 622 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899533.570550195 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.570550195 kJ/mol
Kinetic Energy: 26.350169613957405 kJ/mol
Temperature: 132.04987313524734 K
Total Energy: -2899507.220380581 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 624 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899529.9532883926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9532883926 kJ/mol
Kinetic Energy: 22.390215639024973 kJ/mol
Temperature: 112.20516520083369 K
Total Energy: -2899507.5630727536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 626 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899532.2495687366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2495687366 kJ/mol
Kinetic Energy: 24.753957374952734 kJ/mol
Temperature: 124.05069792136757 K
Total Energy: -2899507.4956113617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 628 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899538.2302860967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2302860967 kJ/mol
Kinetic Energy: 30.39921848475933 kJ/mol
Temperature: 152.34106660918226 K
Total Energy: -2899507.831067612 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 630 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899539.2792437114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.2792437114 kJ/mol
Kinetic Energy: 32.343688637018204 kJ/mol
Temperature: 162.08548346428486 K
Total Energy: -2899506.9355550744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 632 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899533.5647803033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5647803033 kJ/mol
Kinetic Energy: 27.546299934387207 kJ/mol
Temperature: 138.0440985759183 K
Total Energy: -2899506.018480369 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 634 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899527.0391901396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0391901396 kJ/mol
Kinetic Energy: 20.97283812612295 kJ/mol
Temperature: 105.10219305661168 K
Total Energy: -2899506.0663520135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 636 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899525.7246739296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7246739296 kJ/mol
Kinetic Energy: 19.806899093091488 kJ/mol
Temperature: 99.25926666748948 K
Total Energy: -2899505.9177748365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 638 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899529.928691505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.928691505 kJ/mol
Kinetic Energy: 23.545152097940445 kJ/mol
Temperature: 117.99295386076994 K
Total Energy: -2899506.383539407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 640 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899534.2952409224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2952409224 kJ/mol
Kinetic Energy: 27.47729155421257 kJ/mol
Temperature: 137.698273559198 K
Total Energy: -2899506.817949368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 642 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899533.2786039016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2786039016 kJ/mol
Kinetic Energy: 26.53865134716034 kJ/mol
Temperature: 132.99442071586617 K
Total Energy: -2899506.7399525545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 644 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899528.519469862 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.519469862 kJ/mol
Kinetic Energy: 22.003241032361984 kJ/mol
Temperature: 110.2659007306216 K
Total Energy: -2899506.5162288295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 646 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899528.5225635823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5225635823 kJ/mol
Kinetic Energy: 21.615247011184692 kJ/mol
Temperature: 108.32152761939282 K
Total Energy: -2899506.907316571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 648 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899534.851477935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.851477935 kJ/mol
Kinetic Energy: 27.75321391224861 kJ/mol
Temperature: 139.08101655127868 K
Total Energy: -2899507.0982640227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 650 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899540.0433860454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.0433860454 kJ/mol
Kinetic Energy: 33.62263450026512 kJ/mol
Temperature: 168.49472642032066 K
Total Energy: -2899506.420751545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 652 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899538.10175266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.10175266 kJ/mol
Kinetic Energy: 31.973880514502525 kJ/mol
Temperature: 160.2322462222478 K
Total Energy: -2899506.1278721453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 654 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899532.3459856356 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3459856356 kJ/mol
Kinetic Energy: 26.57017794251442 kJ/mol
Temperature: 133.15241146043758 K
Total Energy: -2899505.775807693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 656 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899529.867646731 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.867646731 kJ/mol
Kinetic Energy: 23.350704312324524 kJ/mol
Temperature: 117.01850831456704 K
Total Energy: -2899506.5169424186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 658 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899532.6811644374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6811644374 kJ/mol
Kinetic Energy: 26.644492149353027 kJ/mol
Temperature: 133.5248258216714 K
Total Energy: -2899506.036672288 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.35883499830236315 kJ/mol
Step: 660 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899537.0702962214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0702962214 kJ/mol
Kinetic Energy: 31.62846702337265 kJ/mol
Temperature: 158.50125897050947 K
Total Energy: -2899505.441829198 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 662 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899537.287075559 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.287075559 kJ/mol
Kinetic Energy: 32.3445170968771 kJ/mol
Temperature: 162.08963516504684 K
Total Energy: -2899504.9425584623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 664 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899532.51027539 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.51027539 kJ/mol
Kinetic Energy: 27.387556813657284 kJ/mol
Temperature: 137.24858153520913 K
Total Energy: -2899505.1227185763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 666 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899529.6054739305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6054739305 kJ/mol
Kinetic Energy: 25.012573331594467 kJ/mol
Temperature: 125.3467125112396 K
Total Energy: -2899504.592900599 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 668 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899533.3346619685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3346619685 kJ/mol
Kinetic Energy: 29.146659448742867 kJ/mol
Temperature: 146.06405723035948 K
Total Energy: -2899504.18800252 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 670 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899538.603430063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.603430063 kJ/mol
Kinetic Energy: 34.08236189186573 kJ/mol
Temperature: 170.79858042304795 K
Total Energy: -2899504.521068171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 672 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899537.906853073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.906853073 kJ/mol
Kinetic Energy: 33.80650666356087 kJ/mol
Temperature: 169.41617384141983 K
Total Energy: -2899504.1003464093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 674 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899531.8637752202 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8637752202 kJ/mol
Kinetic Energy: 28.958145320415497 kJ/mol
Temperature: 145.1193473064945 K
Total Energy: -2899502.9056299 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 676 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899526.8520077337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8520077337 kJ/mol
Kinetic Energy: 23.358077242970467 kJ/mol
Temperature: 117.05545663674846 K
Total Energy: -2899503.4939304907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 678 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899527.9994268464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9994268464 kJ/mol
Kinetic Energy: 24.154870450496674 kJ/mol
Temperature: 121.04846478471615 K
Total Energy: -2899503.844556396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 680 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899533.5996881616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5996881616 kJ/mol
Kinetic Energy: 29.322371810674667 kJ/mol
Temperature: 146.94461304617855 K
Total Energy: -2899504.277316351 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 682 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899537.1921277316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1921277316 kJ/mol
Kinetic Energy: 33.62390637397766 kJ/mol
Temperature: 168.5011002222675 K
Total Energy: -2899503.5682213577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 684 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899534.304953205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.304953205 kJ/mol
Kinetic Energy: 31.027087152004242 kJ/mol
Temperature: 155.48753507864404 K
Total Energy: -2899503.277866053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 686 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899530.448151023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.448151023 kJ/mol
Kinetic Energy: 27.136653676629066 kJ/mol
Temperature: 135.99121856945948 K
Total Energy: -2899503.3114973465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 688 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899533.779438271 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.779438271 kJ/mol
Kinetic Energy: 30.91575749218464 kJ/mol
Temperature: 154.929623396452 K
Total Energy: -2899502.863680779 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 690 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 39.523841105401516 kJ/mol
Temperature: 198.06772708671417 K
Total Energy: -2899504.4689864987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 692 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899542.2294775303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.2294775303 kJ/mol
Kinetic Energy: 36.454628601670265 kJ/mol
Temperature: 182.68683475545006 K
Total Energy: -2899505.7748489287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 694 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899538.3787684552 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.3787684552 kJ/mol
Kinetic Energy: 33.99283142387867 kJ/mol
Temperature: 170.34991208001122 K
Total Energy: -2899504.3859370314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 696 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899535.072823088 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.072823088 kJ/mol
Kinetic Energy: 30.625606633722782 kJ/mol
Temperature: 153.4755764354155 K
Total Energy: -2899504.4472164544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 698 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899532.27797804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.27797804 kJ/mol
Kinetic Energy: 27.76690523326397 kJ/mol
Temperature: 139.14962852720214 K
Total Energy: -2899504.5110728065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 700 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899528.3958447226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3958447226 kJ/mol
Kinetic Energy: 24.17541905771941 kJ/mol
Temperature: 121.15144100902975 K
Total Energy: -2899504.220425665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 702 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899524.0267060474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0267060474 kJ/mol
Kinetic Energy: 19.46158078312874 kJ/mol
Temperature: 97.52875640171473 K
Total Energy: -2899504.565125264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 704 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899521.5015619295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5015619295 kJ/mol
Kinetic Energy: 16.664194241166115 kJ/mol
Temperature: 83.51007859477006 K
Total Energy: -2899504.8373676883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 706 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899522.032939264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.032939264 kJ/mol
Kinetic Energy: 16.584323599934578 kJ/mol
Temperature: 83.10981900644965 K
Total Energy: -2899505.448615664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 708 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899525.084567474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.084567474 kJ/mol
Kinetic Energy: 19.758366111665964 kJ/mol
Temperature: 99.01605100193562 K
Total Energy: -2899505.3262013625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 710 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899528.0337022115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0337022115 kJ/mol
Kinetic Energy: 22.639834761619568 kJ/mol
Temperature: 113.45609352325664 K
Total Energy: -2899505.39386745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 712 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899529.1612453423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1612453423 kJ/mol
Kinetic Energy: 24.574586614966393 kJ/mol
Temperature: 123.15180859931087 K
Total Energy: -2899504.5866587274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 714 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899529.1297478587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1297478587 kJ/mol
Kinetic Energy: 25.12437152862549 kJ/mol
Temperature: 125.90697219650842 K
Total Energy: -2899504.00537633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 716 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899529.8501528637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8501528637 kJ/mol
Kinetic Energy: 26.245775148272514 kJ/mol
Temperature: 131.52671612519114 K
Total Energy: -2899503.6043777154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 718 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899531.1119370135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1119370135 kJ/mol
Kinetic Energy: 27.10989971458912 kJ/mol
Temperature: 135.85714515190665 K
Total Energy: -2899504.002037299 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 720 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899531.0243678675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0243678675 kJ/mol
Kinetic Energy: 26.560579225420952 kJ/mol
Temperature: 133.10430894751175 K
Total Energy: -2899504.463788642 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 722 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899529.4644011566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4644011566 kJ/mol
Kinetic Energy: 24.707799144089222 kJ/mol
Temperature: 123.81938295759421 K
Total Energy: -2899504.7566020126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 724 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899527.9609388523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9609388523 kJ/mol
Kinetic Energy: 22.561051726341248 kJ/mol
Temperature: 113.06128430699256 K
Total Energy: -2899505.399887126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 726 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899528.0579288453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0579288453 kJ/mol
Kinetic Energy: 23.440182074904442 kJ/mol
Temperature: 117.4669125324604 K
Total Energy: -2899504.6177467704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 728 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899529.575483698 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.575483698 kJ/mol
Kinetic Energy: 24.400971055030823 kJ/mol
Temperature: 122.28176058824785 K
Total Energy: -2899505.174512643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 730 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899531.2230610773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2230610773 kJ/mol
Kinetic Energy: 25.584478110074997 kJ/mol
Temperature: 128.21272645157467 K
Total Energy: -2899505.638582967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 732 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899531.733663573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.733663573 kJ/mol
Kinetic Energy: 26.065166771411896 kJ/mol
Temperature: 130.62162467412986 K
Total Energy: -2899505.6684968015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 734 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899531.217632479 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.217632479 kJ/mol
Kinetic Energy: 25.38763140141964 kJ/mol
Temperature: 127.2262590668918 K
Total Energy: -2899505.8300010776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 736 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899530.9298448577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9298448577 kJ/mol
Kinetic Energy: 24.61178407073021 kJ/mol
Temperature: 123.33821799957386 K
Total Energy: -2899506.318060787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 738 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899531.521602689 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.521602689 kJ/mol
Kinetic Energy: 25.190085992217064 kJ/mol
Temperature: 126.23629025053043 K
Total Energy: -2899506.3315166966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 740 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899531.65957009 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.65957009 kJ/mol
Kinetic Energy: 25.439720071852207 kJ/mol
Temperature: 127.48729352789051 K
Total Energy: -2899506.219850018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 742 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899530.6720702923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6720702923 kJ/mol
Kinetic Energy: 24.216372042894363 kJ/mol
Temperature: 121.35667067457231 K
Total Energy: -2899506.4556982494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 744 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899529.3398980103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3398980103 kJ/mol
Kinetic Energy: 23.397628590464592 kJ/mol
Temperature: 117.25366220792478 K
Total Energy: -2899505.94226942 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 746 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899528.6129557122 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6129557122 kJ/mol
Kinetic Energy: 22.58657419681549 kJ/mol
Temperature: 113.18918629159447 K
Total Energy: -2899506.0263815154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 748 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899529.2288137027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2288137027 kJ/mol
Kinetic Energy: 22.84242543578148 kJ/mol
Temperature: 114.47134591872108 K
Total Energy: -2899506.386388267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 750 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899530.6496996353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6496996353 kJ/mol
Kinetic Energy: 23.62942263484001 kJ/mol
Temperature: 118.41526285800435 K
Total Energy: -2899507.0202770005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 752 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899531.479365869 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.479365869 kJ/mol
Kinetic Energy: 24.120533645153046 kJ/mol
Temperature: 120.87639109957775 K
Total Energy: -2899507.358832224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 754 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899530.8333801255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8333801255 kJ/mol
Kinetic Energy: 24.291955441236496 kJ/mol
Temperature: 121.73544539626984 K
Total Energy: -2899506.541424684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 756 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899529.467635121 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.467635121 kJ/mol
Kinetic Energy: 23.289052084088326 kJ/mol
Temperature: 116.70954753608373 K
Total Energy: -2899506.178583037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 758 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899528.731389497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.731389497 kJ/mol
Kinetic Energy: 23.10961927473545 kJ/mol
Temperature: 115.81034726305029 K
Total Energy: -2899505.621770222 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 760 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899528.196045299 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.196045299 kJ/mol
Kinetic Energy: 22.50105157494545 kJ/mol
Temperature: 112.7606026606887 K
Total Energy: -2899505.694993724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 762 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899526.8141144174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8141144174 kJ/mol
Kinetic Energy: 20.73504512757063 kJ/mol
Temperature: 103.91052955875504 K
Total Energy: -2899506.07906929 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 764 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899524.643693114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.643693114 kJ/mol
Kinetic Energy: 18.699233308434486 kJ/mol
Temperature: 93.70836781245005 K
Total Energy: -2899505.9444598057 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 766 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899522.928128357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.928128357 kJ/mol
Kinetic Energy: 16.830976337194443 kJ/mol
Temperature: 84.3458817392821 K
Total Energy: -2899506.09715202 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 768 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899522.5796998283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5796998283 kJ/mol
Kinetic Energy: 16.58350805938244 kJ/mol
Temperature: 83.10573204883138 K
Total Energy: -2899505.996191769 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 770 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899524.2216397836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2216397836 kJ/mol
Kinetic Energy: 18.638848886359483 kJ/mol
Temperature: 93.40576045199776 K
Total Energy: -2899505.582790897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 772 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899526.565316232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.565316232 kJ/mol
Kinetic Energy: 21.906603157520294 kJ/mol
Temperature: 109.78161469755766 K
Total Energy: -2899504.6587130744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.3042164854823115 kJ/mol
Step: 774 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899528.147187172 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.147187172 kJ/mol
Kinetic Energy: 23.756199598312378 kJ/mol
Temperature: 119.0505863564205 K
Total Energy: -2899504.3909875737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 776 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899528.801852488 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.801852488 kJ/mol
Kinetic Energy: 24.802607387304306 kJ/mol
Temperature: 124.29450006963346 K
Total Energy: -2899503.9992451007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 778 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899529.6773499628 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6773499628 kJ/mol
Kinetic Energy: 25.663639426231384 kJ/mol
Temperature: 128.60943136500845 K
Total Energy: -2899504.0137105365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 780 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899530.5705999923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5705999923 kJ/mol
Kinetic Energy: 27.262251138687134 kJ/mol
Temperature: 136.62063117567254 K
Total Energy: -2899503.3083488536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 782 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899529.736115941 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.736115941 kJ/mol
Kinetic Energy: 26.09328532218933 kJ/mol
Temperature: 130.76253652089613 K
Total Energy: -2899503.6428306187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 784 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899527.1312224097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1312224097 kJ/mol
Kinetic Energy: 23.838984608650208 kJ/mol
Temperature: 119.46545086290246 K
Total Energy: -2899503.292237801 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 786 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899524.139790564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.139790564 kJ/mol
Kinetic Energy: 21.110991716384888 kJ/mol
Temperature: 105.79452879237881 K
Total Energy: -2899503.0287988475 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 788 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899522.070826429 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.070826429 kJ/mol
Kinetic Energy: 18.57270185649395 kJ/mol
Temperature: 93.07427465778905 K
Total Energy: -2899503.4981245724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 790 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899521.2170291715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2170291715 kJ/mol
Kinetic Energy: 17.367580711841583 kJ/mol
Temperature: 87.03499306699214 K
Total Energy: -2899503.8494484597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 792 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899521.5158580197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5158580197 kJ/mol
Kinetic Energy: 18.10876575112343 kJ/mol
Temperature: 90.74932932519476 K
Total Energy: -2899503.4070922686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 794 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899522.82154363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.82154363 kJ/mol
Kinetic Energy: 19.515689730644226 kJ/mol
Temperature: 97.79991517448853 K
Total Energy: -2899503.3058538996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 796 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899524.4980156007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4980156007 kJ/mol
Kinetic Energy: 21.745113149285316 kJ/mol
Temperature: 108.97233204729558 K
Total Energy: -2899502.7529024514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 798 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899527.336491338 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.336491338 kJ/mol
Kinetic Energy: 24.401802748441696 kJ/mol
Temperature: 122.28592849346448 K
Total Energy: -2899502.9346885895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 800 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899531.331222354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.331222354 kJ/mol
Kinetic Energy: 28.831284418702126 kJ/mol
Temperature: 144.48360316433153 K
Total Energy: -2899502.4999379353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 802 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899534.507495264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.507495264 kJ/mol
Kinetic Energy: 32.120439521968365 kJ/mol
Temperature: 160.96670442977452 K
Total Energy: -2899502.387055742 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 804 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899535.517231994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.517231994 kJ/mol
Kinetic Energy: 33.72320283204317 kJ/mol
Temperature: 168.99870934139 K
Total Energy: -2899501.794029162 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 806 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899534.409917324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.409917324 kJ/mol
Kinetic Energy: 32.77235483378172 kJ/mol
Temperature: 164.23367900644973 K
Total Energy: -2899501.63756249 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 808 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899532.1482578632 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1482578632 kJ/mol
Kinetic Energy: 29.771372362971306 kJ/mol
Temperature: 149.1947111228536 K
Total Energy: -2899502.3768855003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 810 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899529.5623511393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5623511393 kJ/mol
Kinetic Energy: 27.76339241862297 kJ/mol
Temperature: 139.13202459013124 K
Total Energy: -2899501.7989587206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 812 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899526.9969180417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9969180417 kJ/mol
Kinetic Energy: 24.80083277821541 kJ/mol
Temperature: 124.28560688570003 K
Total Energy: -2899502.1960852635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 814 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899524.638719839 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.638719839 kJ/mol
Kinetic Energy: 22.8500963896513 kJ/mol
Temperature: 114.50978773902722 K
Total Energy: -2899501.7886234494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 816 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899522.512392229 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.512392229 kJ/mol
Kinetic Energy: 21.166867420077324 kJ/mol
Temperature: 106.07454139541042 K
Total Energy: -2899501.345524809 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 818 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899521.5978036607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5978036607 kJ/mol
Kinetic Energy: 20.964158087968826 kJ/mol
Temperature: 105.05869436366763 K
Total Energy: -2899500.6336455727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 820 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899523.5279142186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5279142186 kJ/mol
Kinetic Energy: 23.094409853219986 kJ/mol
Temperature: 115.73412755702935 K
Total Energy: -2899500.4335043654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 822 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899527.414752462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.414752462 kJ/mol
Kinetic Energy: 26.80714012682438 kJ/mol
Temperature: 134.33991145889706 K
Total Energy: -2899500.607612335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 824 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899530.8407576643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8407576643 kJ/mol
Kinetic Energy: 29.784447073936462 kJ/mol
Temperature: 149.26023305115703 K
Total Energy: -2899501.0563105904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 826 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899532.552146162 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.552146162 kJ/mol
Kinetic Energy: 32.59397178888321 kJ/mol
Temperature: 163.33973946854823 K
Total Energy: -2899499.958174373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 828 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899532.839752325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.839752325 kJ/mol
Kinetic Energy: 32.95149238407612 kJ/mol
Temperature: 165.13139963355357 K
Total Energy: -2899499.888259941 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 830 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899532.3945225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3945225 kJ/mol
Kinetic Energy: 32.64770197868347 kJ/mol
Temperature: 163.6090001545553 K
Total Energy: -2899499.7468205215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 832 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899531.436098235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.436098235 kJ/mol
Kinetic Energy: 31.63216495513916 kJ/mol
Temperature: 158.51979059394054 K
Total Energy: -2899499.80393328 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 834 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899529.6080465163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6080465163 kJ/mol
Kinetic Energy: 29.41297283768654 kJ/mol
Temperature: 147.39864633317885 K
Total Energy: -2899500.1950736786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 836 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899525.9440119374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9440119374 kJ/mol
Kinetic Energy: 25.604074209928513 kJ/mol
Temperature: 128.3109293298678 K
Total Energy: -2899500.3399377274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 838 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899521.3514839136 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3514839136 kJ/mol
Kinetic Energy: 21.13434959948063 kJ/mol
Temperature: 105.9115832760762 K
Total Energy: -2899500.217134314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 840 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899518.446981099 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.446981099 kJ/mol
Kinetic Energy: 17.639920763671398 kJ/mol
Temperature: 88.39978387557672 K
Total Energy: -2899500.8070603353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 842 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899518.421545361 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.421545361 kJ/mol
Kinetic Energy: 18.515491047874093 kJ/mol
Temperature: 92.78757137918035 K
Total Energy: -2899499.9060543133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.49247796752965145 kJ/mol
Step: 844 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899520.465200788 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.465200788 kJ/mol
Kinetic Energy: 21.004570096731186 kJ/mol
Temperature: 105.26121300807831 K
Total Energy: -2899499.460630691 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 846 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899522.8921239856 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8921239856 kJ/mol
Kinetic Energy: 22.9615238904953 kJ/mol
Temperature: 115.06818973665361 K
Total Energy: -2899499.930600095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 848 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899525.492011694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.492011694 kJ/mol
Kinetic Energy: 25.21022793650627 kJ/mol
Temperature: 126.33722854531386 K
Total Energy: -2899500.2817837573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 850 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899528.422952469 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.422952469 kJ/mol
Kinetic Energy: 28.91808757185936 kJ/mol
Temperature: 144.91860398330468 K
Total Energy: -2899499.504864897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 852 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899531.456346875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.456346875 kJ/mol
Kinetic Energy: 31.726765364408493 kJ/mol
Temperature: 158.99386617772507 K
Total Energy: -2899499.7295815106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 854 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899533.698218122 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.698218122 kJ/mol
Kinetic Energy: 34.75332090258598 kJ/mol
Temperature: 174.16098960456722 K
Total Energy: -2899498.9448972195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 856 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899533.255234338 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.255234338 kJ/mol
Kinetic Energy: 33.70167247951031 kJ/mol
Temperature: 168.89081324955552 K
Total Energy: -2899499.5535618584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 858 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899529.9139345796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9139345796 kJ/mol
Kinetic Energy: 30.142839826643467 kJ/mol
Temperature: 151.05626390108688 K
Total Energy: -2899499.771094753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 860 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899525.7587940483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7587940483 kJ/mol
Kinetic Energy: 26.19164749979973 kJ/mol
Temperature: 131.25546363541002 K
Total Energy: -2899499.5671465485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 862 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899523.092649692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.092649692 kJ/mol
Kinetic Energy: 23.080238580703735 kJ/mol
Temperature: 115.66311037705094 K
Total Energy: -2899500.0124111115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 864 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899522.2375779753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2375779753 kJ/mol
Kinetic Energy: 21.938029397279024 kJ/mol
Temperature: 109.93910252530432 K
Total Energy: -2899500.299548578 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 866 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899522.105181833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.105181833 kJ/mol
Kinetic Energy: 22.43397482484579 kJ/mol
Temperature: 112.42445771472627 K
Total Energy: -2899499.671207008 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 868 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899522.239899344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.239899344 kJ/mol
Kinetic Energy: 22.5385090559721 kJ/mol
Temperature: 112.94831513806551 K
Total Energy: -2899499.701390288 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 870 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899522.633907873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.633907873 kJ/mol
Kinetic Energy: 23.546139299869537 kJ/mol
Temperature: 117.99790107330806 K
Total Energy: -2899499.0877685733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 872 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899523.8642076068 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8642076068 kJ/mol
Kinetic Energy: 24.644288703799248 kJ/mol
Temperature: 123.50111003161607 K
Total Energy: -2899499.219918903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 874 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899526.0269913413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0269913413 kJ/mol
Kinetic Energy: 26.215854182839394 kJ/mol
Temperature: 131.37677175111642 K
Total Energy: -2899499.8111371584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 876 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899527.5044010063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5044010063 kJ/mol
Kinetic Energy: 27.400832921266556 kJ/mol
Temperature: 137.31511273220778 K
Total Energy: -2899500.103568085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 878 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899527.1366701867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1366701867 kJ/mol
Kinetic Energy: 27.214927971363068 kJ/mol
Temperature: 136.38347830974976 K
Total Energy: -2899499.9217422153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 880 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899525.544261009 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.544261009 kJ/mol
Kinetic Energy: 25.300830125808716 kJ/mol
Temperature: 126.79126765695686 K
Total Energy: -2899500.243430883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 882 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899524.3568599736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3568599736 kJ/mol
Kinetic Energy: 24.10542167723179 kJ/mol
Temperature: 120.80065976744359 K
Total Energy: -2899500.2514382964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.5262955955935946 kJ/mol
Step: 884 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899524.3097842596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3097842596 kJ/mol
Kinetic Energy: 24.676029294729233 kJ/mol
Temperature: 123.66017318251595 K
Total Energy: -2899499.633754965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 886 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899525.165241123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.165241123 kJ/mol
Kinetic Energy: 25.336330950260162 kJ/mol
Temperature: 126.96917464707077 K
Total Energy: -2899499.828910173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 888 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899526.1397279343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1397279343 kJ/mol
Kinetic Energy: 26.411496059037745 kJ/mol
Temperature: 132.35720130092278 K
Total Energy: -2899499.728231875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 890 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899543.836444337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.836444337 kJ/mol
Kinetic Energy: 44.8404149916023 kJ/mol
Temperature: 224.7109296722153 K
Total Energy: -2899498.9960293453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 892 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899538.822180277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.822180277 kJ/mol
Kinetic Energy: 39.17548003047705 kJ/mol
Temperature: 196.32196846644828 K
Total Energy: -2899499.6467002467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 894 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899531.869016365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.869016365 kJ/mol
Kinetic Energy: 32.16039488464594 kJ/mol
Temperature: 161.1669346616836 K
Total Energy: -2899499.7086214805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 896 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899527.569916378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.569916378 kJ/mol
Kinetic Energy: 28.465453878045082 kJ/mol
Temperature: 142.65029896969085 K
Total Energy: -2899499.1044624997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 898 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899526.758997155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.758997155 kJ/mol
Kinetic Energy: 26.93842727690935 kJ/mol
Temperature: 134.9978370725457 K
Total Energy: -2899499.820569878 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 900 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899526.3411923023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3411923023 kJ/mol
Kinetic Energy: 27.000439032912254 kJ/mol
Temperature: 135.3085995698292 K
Total Energy: -2899499.3407532694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 902 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899522.6815484934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6815484934 kJ/mol
Kinetic Energy: 22.847917642444372 kJ/mol
Temperature: 114.49886927829306 K
Total Energy: -2899499.833630851 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 904 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899517.05004863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.05004863 kJ/mol
Kinetic Energy: 17.07858382165432 kJ/mol
Temperature: 85.58672904270688 K
Total Energy: -2899499.9714648086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 906 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899515.330712013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.330712013 kJ/mol
Kinetic Energy: 16.416825138032436 kJ/mol
Temperature: 82.27042590315779 K
Total Energy: -2899498.913886875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 908 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899519.2816782068 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2816782068 kJ/mol
Kinetic Energy: 20.792567156255245 kJ/mol
Temperature: 104.1987924694523 K
Total Energy: -2899498.4891110505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 910 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899523.363011387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.363011387 kJ/mol
Kinetic Energy: 24.98233510553837 kJ/mol
Temperature: 125.19517823373621 K
Total Energy: -2899498.3806762816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 912 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899523.3013489437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3013489437 kJ/mol
Kinetic Energy: 24.964156582951546 kJ/mol
Temperature: 125.1040793286231 K
Total Energy: -2899498.337192361 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 914 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899521.2912446223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2912446223 kJ/mol
Kinetic Energy: 23.46858350932598 kJ/mol
Temperature: 117.60924200764664 K
Total Energy: -2899497.822661113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 916 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899521.227242777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.227242777 kJ/mol
Kinetic Energy: 23.38787793368101 kJ/mol
Temperature: 117.2047982723175 K
Total Energy: -2899497.8393648434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 918 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899524.8397732815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8397732815 kJ/mol
Kinetic Energy: 26.12261439859867 kJ/mol
Temperature: 130.90951473302027 K
Total Energy: -2899498.717158883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 920 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899529.5948321484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5948321484 kJ/mol
Kinetic Energy: 30.478250056505203 kJ/mol
Temperature: 152.73712132820742 K
Total Energy: -2899499.116582092 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 922 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899531.023154386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.023154386 kJ/mol
Kinetic Energy: 31.67538008093834 kJ/mol
Temperature: 158.73635663366284 K
Total Energy: -2899499.347774305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 924 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899527.909037133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.909037133 kJ/mol
Kinetic Energy: 29.522677093744278 kJ/mol
Temperature: 147.9484125512736 K
Total Energy: -2899498.3863600395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 926 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899525.5923652905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5923652905 kJ/mol
Kinetic Energy: 28.069291442632675 kJ/mol
Temperature: 140.6649910910862 K
Total Energy: -2899497.523073848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 928 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899528.108526336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.108526336 kJ/mol
Kinetic Energy: 31.111529380083084 kJ/mol
Temperature: 155.91070448014813 K
Total Energy: -2899496.996996956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 930 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899531.6621711557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6621711557 kJ/mol
Kinetic Energy: 35.7069770693779 kJ/mol
Temperature: 178.94009264961232 K
Total Energy: -2899495.9551940863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 932 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899530.6924405573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6924405573 kJ/mol
Kinetic Energy: 33.67821976542473 kJ/mol
Temperature: 168.77328353475485 K
Total Energy: -2899497.014220792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 934 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899525.7071125866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7071125866 kJ/mol
Kinetic Energy: 28.798806509003043 kJ/mol
Temperature: 144.3208450523993 K
Total Energy: -2899496.9083060776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 936 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899521.2497081715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2497081715 kJ/mol
Kinetic Energy: 24.44467730820179 kJ/mol
Temperature: 122.50078783820476 K
Total Energy: -2899496.8050308633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 938 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899520.7871911754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7871911754 kJ/mol
Kinetic Energy: 24.096372038125992 kJ/mol
Temperature: 120.75530887546272 K
Total Energy: -2899496.6908191373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 940 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899523.5123148635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5123148635 kJ/mol
Kinetic Energy: 27.265663862228394 kJ/mol
Temperature: 136.63773352139825 K
Total Energy: -2899496.2466510013 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 942 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899525.1930955164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1930955164 kJ/mol
Kinetic Energy: 28.80901712179184 kJ/mol
Temperature: 144.37201398767172 K
Total Energy: -2899496.3840783946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 944 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899523.041963657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.041963657 kJ/mol
Kinetic Energy: 27.321541011333466 kJ/mol
Temperature: 136.91775336789578 K
Total Energy: -2899495.7204226456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 946 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899519.662017531 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.662017531 kJ/mol
Kinetic Energy: 23.997994869947433 kJ/mol
Temperature: 120.26230663799315 K
Total Energy: -2899495.6640226613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 948 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899520.25501738 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.25501738 kJ/mol
Kinetic Energy: 24.27775928378105 kJ/mol
Temperature: 121.66430350919802 K
Total Energy: -2899495.9772580964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 950 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899524.308273461 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.308273461 kJ/mol
Kinetic Energy: 28.878041803836823 kJ/mol
Temperature: 144.71792069873945 K
Total Energy: -2899495.4302316573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 952 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899526.3275373653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3275373653 kJ/mol
Kinetic Energy: 29.512462735176086 kJ/mol
Temperature: 147.89722484459665 K
Total Energy: -2899496.81507463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 954 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899524.60899034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.60899034 kJ/mol
Kinetic Energy: 27.11467419564724 kJ/mol
Temperature: 135.8810717386136 K
Total Energy: -2899497.4943161444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.6492260599185182 kJ/mol
Step: 956 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899522.0562217734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0562217734 kJ/mol
Kinetic Energy: 24.91497102379799 kJ/mol
Temperature: 124.85759336889429 K
Total Energy: -2899497.1412507496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 958 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899522.0763716986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0763716986 kJ/mol
Kinetic Energy: 25.05364864319563 kJ/mol
Temperature: 125.55255519708899 K
Total Energy: -2899497.0227230554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 960 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899525.08614108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.08614108 kJ/mol
Kinetic Energy: 27.636713352054358 kJ/mol
Temperature: 138.49719168718036 K
Total Energy: -2899497.449427728 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 962 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899528.164175549 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.164175549 kJ/mol
Kinetic Energy: 30.494146931916475 kJ/mol
Temperature: 152.81678610502138 K
Total Energy: -2899497.670028617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 964 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899527.368133256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.368133256 kJ/mol
Kinetic Energy: 30.06700076907873 kJ/mol
Temperature: 150.67620798202307 K
Total Energy: -2899497.301132487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 966 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899523.3179257456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3179257456 kJ/mol
Kinetic Energy: 26.62419307231903 kJ/mol
Temperature: 133.42310008000172 K
Total Energy: -2899496.6937326733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 968 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899521.044651432 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.044651432 kJ/mol
Kinetic Energy: 24.64163303375244 kJ/mol
Temperature: 123.48780154450165 K
Total Energy: -2899496.403018398 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 970 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899523.888907017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.888907017 kJ/mol
Kinetic Energy: 26.819554150104523 kJ/mol
Temperature: 134.40212245120782 K
Total Energy: -2899497.069352867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 972 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899527.338077773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.338077773 kJ/mol
Kinetic Energy: 29.572275519371033 kJ/mol
Temperature: 148.1969675286295 K
Total Energy: -2899497.7658022535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 974 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899526.94652124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.94652124 kJ/mol
Kinetic Energy: 29.34460011124611 kJ/mol
Temperature: 147.05600679860873 K
Total Energy: -2899497.6019211286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 976 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899524.1584861884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1584861884 kJ/mol
Kinetic Energy: 26.286317601799965 kJ/mol
Temperature: 131.729888473731 K
Total Energy: -2899497.8721685866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 978 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899522.98771176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.98771176 kJ/mol
Kinetic Energy: 24.464688882231712 kJ/mol
Temperature: 122.60107280223353 K
Total Energy: -2899498.523022878 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 980 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899525.4655303624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4655303624 kJ/mol
Kinetic Energy: 26.999606747180223 kJ/mol
Temperature: 135.30442869628504 K
Total Energy: -2899498.4659236153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 982 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899529.2675005076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2675005076 kJ/mol
Kinetic Energy: 31.248274259269238 kJ/mol
Temperature: 156.59598067430443 K
Total Energy: -2899498.0192262484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 984 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899529.6577028013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6577028013 kJ/mol
Kinetic Energy: 31.940222904086113 kJ/mol
Temperature: 160.06357621933563 K
Total Energy: -2899497.717479897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 986 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899525.413544755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.413544755 kJ/mol
Kinetic Energy: 28.020397379994392 kJ/mol
Temperature: 140.41996592187317 K
Total Energy: -2899497.393147375 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 988 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899521.306062441 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.306062441 kJ/mol
Kinetic Energy: 23.336158022284508 kJ/mol
Temperature: 116.9456117912234 K
Total Energy: -2899497.9699044186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 990 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899521.245523958 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.245523958 kJ/mol
Kinetic Energy: 23.92876908183098 kJ/mol
Temperature: 119.91539211439087 K
Total Energy: -2899497.316754876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 992 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899523.052276837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.052276837 kJ/mol
Kinetic Energy: 25.627347752451897 kJ/mol
Temperature: 128.4275611535959 K
Total Energy: -2899497.4249290847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 994 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899522.21492966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.21492966 kJ/mol
Kinetic Energy: 24.82928691804409 kJ/mol
Temperature: 124.42820048602965 K
Total Energy: -2899497.385642742 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.7866948198384598 kJ/mol
Step: 996 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899519.0623577996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0623577996 kJ/mol
Kinetic Energy: 21.753714859485626 kJ/mol
Temperature: 109.01543821159501 K
Total Energy: -2899497.30864294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 998 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899517.686808483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.686808483 kJ/mol
Kinetic Energy: 20.307509273290634 kJ/mol
Temperature: 101.7679985562776 K
Total Energy: -2899497.37929921 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1000 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899520.610000654 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.610000654 kJ/mol
Kinetic Energy: 22.42212575674057 kJ/mol
Temperature: 112.36507790947307 K
Total Energy: -2899498.1878748974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1002 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899526.3104152274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3104152274 kJ/mol
Kinetic Energy: 27.800166115164757 kJ/mol
Temperature: 139.31631038541073 K
Total Energy: -2899498.5102491123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1004 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899530.534606001 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.534606001 kJ/mol
Kinetic Energy: 32.09275008738041 kJ/mol
Temperature: 160.82794303362056 K
Total Energy: -2899498.4418559135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1006 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899530.3000682117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3000682117 kJ/mol
Kinetic Energy: 32.052705228328705 kJ/mol
Temperature: 160.6272643042246 K
Total Energy: -2899498.2473629834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1008 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899528.815354101 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.815354101 kJ/mol
Kinetic Energy: 30.00284305214882 kJ/mol
Temperature: 150.35469132746786 K
Total Energy: -2899498.8125110487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1010 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899530.349106917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.349106917 kJ/mol
Kinetic Energy: 31.786074101924896 kJ/mol
Temperature: 159.2910829083796 K
Total Energy: -2899498.5630328152 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1012 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899533.1740345443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1740345443 kJ/mol
Kinetic Energy: 34.200900696218014 kJ/mol
Temperature: 171.39261963818953 K
Total Energy: -2899498.973133848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1014 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899532.155637293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.155637293 kJ/mol
Kinetic Energy: 33.91442846506834 kJ/mol
Temperature: 169.95700755924307 K
Total Energy: -2899498.241208828 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1016 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899526.669230357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.669230357 kJ/mol
Kinetic Energy: 28.62127774953842 kJ/mol
Temperature: 143.43118663620666 K
Total Energy: -2899498.0479526073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1018 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899521.124736313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.124736313 kJ/mol
Kinetic Energy: 22.91080256551504 kJ/mol
Temperature: 114.81400751972598 K
Total Energy: -2899498.2139337473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1020 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899519.3922798587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.3922798587 kJ/mol
Kinetic Energy: 21.20867894589901 kJ/mol
Temperature: 106.28407350701475 K
Total Energy: -2899498.183600913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1022 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899521.2566155246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2566155246 kJ/mol
Kinetic Energy: 21.600182324647903 kJ/mol
Temperature: 108.24603323073616 K
Total Energy: -2899499.6564332 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1024 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899523.006338996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.006338996 kJ/mol
Kinetic Energy: 23.08200854063034 kJ/mol
Temperature: 115.67198026241361 K
Total Energy: -2899499.9243304553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1026 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899521.7542368425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7542368425 kJ/mol
Kinetic Energy: 22.264228776097298 kJ/mol
Temperature: 111.57380117130215 K
Total Energy: -2899499.4900080664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1028 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899519.2945050756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2945050756 kJ/mol
Kinetic Energy: 20.260766431689262 kJ/mol
Temperature: 101.53375390457818 K
Total Energy: -2899499.033738644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1030 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899520.3239993937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3239993937 kJ/mol
Kinetic Energy: 20.675000298768282 kJ/mol
Temperature: 103.60962401841357 K
Total Energy: -2899499.648999095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1032 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899525.1157725095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1157725095 kJ/mol
Kinetic Energy: 25.785631977021694 kJ/mol
Temperature: 129.2207785058926 K
Total Energy: -2899499.3301405325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1034 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899528.4125332898 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4125332898 kJ/mol
Kinetic Energy: 29.77369122952223 kJ/mol
Temperature: 149.2063317703998 K
Total Energy: -2899498.63884206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1036 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899527.4402870745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4402870745 kJ/mol
Kinetic Energy: 28.955297708511353 kJ/mol
Temperature: 145.10507693191286 K
Total Energy: -2899498.484989366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1038 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899525.000583008 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.000583008 kJ/mol
Kinetic Energy: 26.188370257616043 kJ/mol
Temperature: 131.2390402339318 K
Total Energy: -2899498.8122127503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1040 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899524.8673412716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8673412716 kJ/mol
Kinetic Energy: 26.02161192893982 kJ/mol
Temperature: 130.4033561958952 K
Total Energy: -2899498.8457293427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1042 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899527.820026898 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.820026898 kJ/mol
Kinetic Energy: 28.32311126589775 kJ/mol
Temperature: 141.93697058694534 K
Total Energy: -2899499.496915632 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1044 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899531.1235211925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1235211925 kJ/mol
Kinetic Energy: 31.5776409804821 kJ/mol
Temperature: 158.24655197567827 K
Total Energy: -2899499.545880212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1046 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899530.8648853414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8648853414 kJ/mol
Kinetic Energy: 31.679250417277217 kJ/mol
Temperature: 158.75575223642468 K
Total Energy: -2899499.185634924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.5123502184664335 kJ/mol
Step: 1048 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899526.997672351 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.997672351 kJ/mol
Kinetic Energy: 26.816106393933296 kJ/mol
Temperature: 134.38484454477754 K
Total Energy: -2899500.181565957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1050 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899524.260181869 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.260181869 kJ/mol
Kinetic Energy: 23.458882495760918 kJ/mol
Temperature: 117.5606268514895 K
Total Energy: -2899500.801299373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1052 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899524.8767535686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8767535686 kJ/mol
Kinetic Energy: 23.72434788942337 kJ/mol
Temperature: 118.89096635474482 K
Total Energy: -2899501.152405679 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1054 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899525.7282431885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7282431885 kJ/mol
Kinetic Energy: 24.5450267419219 kJ/mol
Temperature: 123.0036737849015 K
Total Energy: -2899501.1832164465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1056 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899523.335937922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.335937922 kJ/mol
Kinetic Energy: 21.223619669675827 kJ/mol
Temperature: 106.35894667512645 K
Total Energy: -2899502.112318252 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1058 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899518.8818174847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8818174847 kJ/mol
Kinetic Energy: 16.452775739133358 kJ/mol
Temperature: 82.45058688064151 K
Total Energy: -2899502.4290417456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1060 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899516.4212491154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.4212491154 kJ/mol
Kinetic Energy: 14.632434792816639 kJ/mol
Temperature: 73.32822468921583 K
Total Energy: -2899501.7888143226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1062 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899518.096816766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.096816766 kJ/mol
Kinetic Energy: 16.406991593539715 kJ/mol
Temperature: 82.22114658838458 K
Total Energy: -2899501.6898251725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1064 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899522.355238111 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.355238111 kJ/mol
Kinetic Energy: 20.950946770608425 kJ/mol
Temperature: 104.99248785316128 K
Total Energy: -2899501.4042913406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1066 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899525.151559337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.151559337 kJ/mol
Kinetic Energy: 24.002215430140495 kJ/mol
Temperature: 120.28345733441061 K
Total Energy: -2899501.149343907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1068 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899525.2402420887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2402420887 kJ/mol
Kinetic Energy: 23.552489012479782 kJ/mol
Temperature: 118.02972169370301 K
Total Energy: -2899501.687753076 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1070 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899525.503523379 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.503523379 kJ/mol
Kinetic Energy: 24.00930404663086 kJ/mol
Temperature: 120.31898085938106 K
Total Energy: -2899501.4942193325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1072 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899529.025719876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.025719876 kJ/mol
Kinetic Energy: 27.75704935193062 kJ/mol
Temperature: 139.1002372747445 K
Total Energy: -2899501.268670524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1074 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899534.0737612573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0737612573 kJ/mol
Kinetic Energy: 33.20663321018219 kJ/mol
Temperature: 166.4099991345254 K
Total Energy: -2899500.867128047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1076 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899535.6999868574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6999868574 kJ/mol
Kinetic Energy: 34.130128383636475 kJ/mol
Temperature: 171.03795494210613 K
Total Energy: -2899501.5698584737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1078 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899533.233855046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.233855046 kJ/mol
Kinetic Energy: 31.492632880806923 kJ/mol
Temperature: 157.82054679460992 K
Total Energy: -2899501.741222165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1080 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899530.198633345 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.198633345 kJ/mol
Kinetic Energy: 27.75645710527897 kJ/mol
Temperature: 139.09726932059615 K
Total Energy: -2899502.4421762396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1082 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899529.794150068 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.794150068 kJ/mol
Kinetic Energy: 26.82095965743065 kJ/mol
Temperature: 134.40916593771377 K
Total Energy: -2899502.9731904105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1084 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899531.497027823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.497027823 kJ/mol
Kinetic Energy: 28.54735040664673 kJ/mol
Temperature: 143.06071098488852 K
Total Energy: -2899502.949677416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1086 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899531.7200071528 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7200071528 kJ/mol
Kinetic Energy: 28.114660561084747 kJ/mol
Temperature: 140.89235153785467 K
Total Energy: -2899503.6053465917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1088 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899528.3992100446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3992100446 kJ/mol
Kinetic Energy: 24.622627660632133 kJ/mol
Temperature: 123.39255900351644 K
Total Energy: -2899503.776582384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1090 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899523.8530838024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8530838024 kJ/mol
Kinetic Energy: 19.134920924901962 kJ/mol
Temperature: 95.89175013309568 K
Total Energy: -2899504.7181628775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1092 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899522.6157195466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6157195466 kJ/mol
Kinetic Energy: 17.88293444365263 kJ/mol
Temperature: 89.61761002553264 K
Total Energy: -2899504.732785103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1094 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899525.090491728 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.090491728 kJ/mol
Kinetic Energy: 20.607616629451513 kJ/mol
Temperature: 103.2719409934074 K
Total Energy: -2899504.4828750985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1096 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899527.2720549144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2720549144 kJ/mol
Kinetic Energy: 23.70952206850052 kJ/mol
Temperature: 118.8166690048351 K
Total Energy: -2899503.562532846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1098 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899526.5103600584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5103600584 kJ/mol
Kinetic Energy: 23.11015936732292 kJ/mol
Temperature: 115.8130538550268 K
Total Energy: -2899503.400200691 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1100 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899524.997234782 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.997234782 kJ/mol
Kinetic Energy: 21.953564405441284 kJ/mol
Temperature: 110.01695385935778 K
Total Energy: -2899503.0436703768 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1102 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899525.825583187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.825583187 kJ/mol
Kinetic Energy: 23.0076405107975 kJ/mol
Temperature: 115.29929617541848 K
Total Energy: -2899502.817942676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1104 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899529.2993488843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2993488843 kJ/mol
Kinetic Energy: 26.674819737672806 kJ/mol
Temperature: 133.67680792458748 K
Total Energy: -2899502.6245291466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1106 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899532.54121896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.54121896 kJ/mol
Kinetic Energy: 29.92569363117218 kJ/mol
Temperature: 149.9680687211744 K
Total Energy: -2899502.615525329 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1108 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899532.2497827588 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2497827588 kJ/mol
Kinetic Energy: 29.908083647489548 kJ/mol
Temperature: 149.8798189624338 K
Total Energy: -2899502.3416991113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1110 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899529.1569943167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1569943167 kJ/mol
Kinetic Energy: 27.66653038561344 kJ/mol
Temperature: 138.64661522245282 K
Total Energy: -2899501.490463931 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1112 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899527.252571875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.252571875 kJ/mol
Kinetic Energy: 25.69128869473934 kJ/mol
Temperature: 128.74799147495264 K
Total Energy: -2899501.5612831805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1114 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899528.8071381887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8071381887 kJ/mol
Kinetic Energy: 27.24944345653057 kJ/mol
Temperature: 136.55644742168886 K
Total Energy: -2899501.557694732 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1116 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899530.8396765543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8396765543 kJ/mol
Kinetic Energy: 29.540646754205227 kJ/mol
Temperature: 148.03846477556348 K
Total Energy: -2899501.2990298 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1118 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899530.2474799682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2474799682 kJ/mol
Kinetic Energy: 28.347141534090042 kJ/mol
Temperature: 142.05739462643677 K
Total Energy: -2899501.900338434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1120 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899528.4718495775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4718495775 kJ/mol
Kinetic Energy: 26.10326598584652 kJ/mol
Temperature: 130.8125531010186 K
Total Energy: -2899502.3685835917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1122 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899528.8806857173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8806857173 kJ/mol
Kinetic Energy: 26.813756495714188 kJ/mol
Temperature: 134.37306838673908 K
Total Energy: -2899502.0669292216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1124 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899532.4233035306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4233035306 kJ/mol
Kinetic Energy: 30.123307958245277 kJ/mol
Temperature: 150.95838290897711 K
Total Energy: -2899502.2999955723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1126 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899536.4066525586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4066525586 kJ/mol
Kinetic Energy: 33.61660650372505 kJ/mol
Temperature: 168.46451803115136 K
Total Energy: -2899502.790046055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1128 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899537.0950786956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0950786956 kJ/mol
Kinetic Energy: 34.247330367565155 kJ/mol
Temperature: 171.62529488472205 K
Total Energy: -2899502.847748328 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1130 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899534.23230069 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.23230069 kJ/mol
Kinetic Energy: 31.69649761915207 kJ/mol
Temperature: 158.84218396923242 K
Total Energy: -2899502.5358030708 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1132 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899531.236667935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.236667935 kJ/mol
Kinetic Energy: 28.34888756275177 kJ/mol
Temperature: 142.06614458390004 K
Total Energy: -2899502.887780372 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1134 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899530.723912633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.723912633 kJ/mol
Kinetic Energy: 27.459177494049072 kJ/mol
Temperature: 137.60749769772926 K
Total Energy: -2899503.264735139 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1136 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899530.8145994516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8145994516 kJ/mol
Kinetic Energy: 27.460167974233627 kJ/mol
Temperature: 137.61246133874673 K
Total Energy: -2899503.3544314774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1138 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899528.602674365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.602674365 kJ/mol
Kinetic Energy: 25.650620579719543 kJ/mol
Temperature: 128.5441893929285 K
Total Energy: -2899502.9520537853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1140 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899524.698122006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.698122006 kJ/mol
Kinetic Energy: 21.931394405663013 kJ/mol
Temperature: 109.90585227249822 K
Total Energy: -2899502.7667276002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1142 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899522.066683226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.066683226 kJ/mol
Kinetic Energy: 19.332984076812863 kJ/mol
Temperature: 96.88431353840856 K
Total Energy: -2899502.733699149 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.4151870370639237 kJ/mol
Step: 1144 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899523.0567998867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0567998867 kJ/mol
Kinetic Energy: 20.389681234955788 kJ/mol
Temperature: 102.17979086244213 K
Total Energy: -2899502.667118652 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1146 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899526.8571082996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8571082996 kJ/mol
Kinetic Energy: 24.433806538581848 kJ/mol
Temperature: 122.4463106272332 K
Total Energy: -2899502.423301761 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1148 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899530.02867571 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.02867571 kJ/mol
Kinetic Energy: 27.71173471212387 kJ/mol
Temperature: 138.8731498394332 K
Total Energy: -2899502.3169409977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1150 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899530.2983887056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2983887056 kJ/mol
Kinetic Energy: 28.1209979057312 kJ/mol
Temperature: 140.92411017807743 K
Total Energy: -2899502.1773908 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1152 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899530.079473015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.079473015 kJ/mol
Kinetic Energy: 27.550494253635406 kJ/mol
Temperature: 138.06511776982586 K
Total Energy: -2899502.5289787613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1154 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899532.4885798134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4885798134 kJ/mol
Kinetic Energy: 28.912663638591766 kJ/mol
Temperature: 144.89142276548432 K
Total Energy: -2899503.575916175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1156 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899536.456919582 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.456919582 kJ/mol
Kinetic Energy: 32.75839978456497 kJ/mol
Temperature: 164.16374539669826 K
Total Energy: -2899503.6985197975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1158 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899538.002052092 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.002052092 kJ/mol
Kinetic Energy: 34.43850275874138 kJ/mol
Temperature: 172.58332628913513 K
Total Energy: -2899503.5635493333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1160 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899535.7579998733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7579998733 kJ/mol
Kinetic Energy: 31.236024782061577 kJ/mol
Temperature: 156.53459427964577 K
Total Energy: -2899504.521975091 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1162 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899532.5496061672 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5496061672 kJ/mol
Kinetic Energy: 27.693149818107486 kJ/mol
Temperature: 138.7800144656178 K
Total Energy: -2899504.856456349 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1164 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899531.8055673074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8055673074 kJ/mol
Kinetic Energy: 27.01401884481311 kJ/mol
Temperature: 135.37665273476057 K
Total Energy: -2899504.7915484626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1166 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899533.7198416954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7198416954 kJ/mol
Kinetic Energy: 29.052882991731167 kJ/mol
Temperature: 145.5941107581778 K
Total Energy: -2899504.6669587037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1168 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899535.210416649 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.210416649 kJ/mol
Kinetic Energy: 31.0596911534667 kJ/mol
Temperature: 155.6509250802985 K
Total Energy: -2899504.1507254955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1170 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899533.3882817454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3882817454 kJ/mol
Kinetic Energy: 28.76047834008932 kJ/mol
Temperature: 144.1287692549106 K
Total Energy: -2899504.6278034053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1172 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899529.8607327887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8607327887 kJ/mol
Kinetic Energy: 24.572890669107437 kJ/mol
Temperature: 123.14330962420748 K
Total Energy: -2899505.2878421196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1174 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899528.868556993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.868556993 kJ/mol
Kinetic Energy: 23.343646496534348 kJ/mol
Temperature: 116.98313914262778 K
Total Energy: -2899505.5249104965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1176 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899530.866670324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.866670324 kJ/mol
Kinetic Energy: 25.32271420955658 kJ/mol
Temperature: 126.90093641905301 K
Total Energy: -2899505.5439561144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1178 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899532.3026948157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3026948157 kJ/mol
Kinetic Energy: 27.026677131652832 kJ/mol
Temperature: 135.44008781680307 K
Total Energy: -2899505.276017684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1180 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899530.591165578 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.591165578 kJ/mol
Kinetic Energy: 25.802949845790863 kJ/mol
Temperature: 129.30756437510883 K
Total Energy: -2899504.788215732 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1182 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899527.6872973302 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6872973302 kJ/mol
Kinetic Energy: 23.697557240724564 kJ/mol
Temperature: 118.75670908757282 K
Total Energy: -2899503.9897400895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1184 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899527.246878817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.246878817 kJ/mol
Kinetic Energy: 23.01788939535618 kJ/mol
Temperature: 115.35065690385319 K
Total Energy: -2899504.228989422 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1186 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899529.905773614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.905773614 kJ/mol
Kinetic Energy: 25.996038883924484 kJ/mol
Temperature: 130.27520076466155 K
Total Energy: -2899503.90973473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1188 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 50.506088346242905 kJ/mol
Temperature: 253.10359122494225 K
Total Energy: -2899493.486739258 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1190 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899539.122536619 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.122536619 kJ/mol
Kinetic Energy: 45.30326409637928 kJ/mol
Temperature: 227.0304276664213 K
Total Energy: -2899493.819272523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1192 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899532.1826028083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1826028083 kJ/mol
Kinetic Energy: 38.054254069924355 kJ/mol
Temperature: 190.70311484933515 K
Total Energy: -2899494.1283487384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1194 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899529.2348675337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2348675337 kJ/mol
Kinetic Energy: 34.59599123895168 kJ/mol
Temperature: 173.3725558894265 K
Total Energy: -2899494.6388762947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1196 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899528.143757412 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.143757412 kJ/mol
Kinetic Energy: 33.632063031196594 kJ/mol
Temperature: 168.5419760711424 K
Total Energy: -2899494.511694381 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1198 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899524.06577198 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.06577198 kJ/mol
Kinetic Energy: 28.697863265872 kJ/mol
Temperature: 143.81498332002343 K
Total Energy: -2899495.3679087143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1200 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899517.078079229 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.078079229 kJ/mol
Kinetic Energy: 22.71414338517934 kJ/mol
Temperature: 113.82847990473653 K
Total Energy: -2899494.363935844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1202 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899511.5863907626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.5863907626 kJ/mol
Kinetic Energy: 17.568530241027474 kJ/mol
Temperature: 88.04202111365522 K
Total Energy: -2899494.0178605216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1204 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899511.4350146814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.4350146814 kJ/mol
Kinetic Energy: 17.273793764412403 kJ/mol
Temperature: 86.56499402367648 K
Total Energy: -2899494.161220917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1206 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899515.9727574983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.9727574983 kJ/mol
Kinetic Energy: 21.330335214734077 kJ/mol
Temperature: 106.89373542195244 K
Total Energy: -2899494.6424222835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1208 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899520.4037277326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4037277326 kJ/mol
Kinetic Energy: 25.257464945316315 kJ/mol
Temperature: 126.57394964092877 K
Total Energy: -2899495.1462627873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1210 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899520.2948256806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2948256806 kJ/mol
Kinetic Energy: 26.327873721718788 kJ/mol
Temperature: 131.93814065744246 K
Total Energy: -2899493.966951959 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1212 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899518.076712395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.076712395 kJ/mol
Kinetic Energy: 24.483183212578297 kJ/mol
Temperature: 122.69375432997194 K
Total Energy: -2899493.5935291825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1214 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899519.5826149685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5826149685 kJ/mol
Kinetic Energy: 25.365053102374077 kJ/mol
Temperature: 127.11311135026394 K
Total Energy: -2899494.217561866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1216 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899525.047755001 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.047755001 kJ/mol
Kinetic Energy: 30.904293537139893 kJ/mol
Temperature: 154.87217352681301 K
Total Energy: -2899494.143461464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1218 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899528.3537914064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3537914064 kJ/mol
Kinetic Energy: 33.96287488937378 kJ/mol
Temperature: 170.19978945693532 K
Total Energy: -2899494.390916517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1220 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899526.66177039 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.66177039 kJ/mol
Kinetic Energy: 32.11058136820793 kJ/mol
Temperature: 160.91730178939366 K
Total Energy: -2899494.5511890217 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1222 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899523.3794918354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3794918354 kJ/mol
Kinetic Energy: 29.084225207567215 kJ/mol
Temperature: 145.75117751279691 K
Total Energy: -2899494.295266628 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1224 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899523.210923502 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.210923502 kJ/mol
Kinetic Energy: 28.529570773243904 kJ/mol
Temperature: 142.97161105234045 K
Total Energy: -2899494.681352729 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1226 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899527.522573679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.522573679 kJ/mol
Kinetic Energy: 33.51306164264679 kJ/mol
Temperature: 167.94561868554908 K
Total Energy: -2899494.0095120366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1228 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899532.577221524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.577221524 kJ/mol
Kinetic Energy: 37.90350267291069 kJ/mol
Temperature: 189.94764711830123 K
Total Energy: -2899494.673718851 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1230 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899532.9001999362 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9001999362 kJ/mol
Kinetic Energy: 38.53631229698658 kJ/mol
Temperature: 193.11887644252246 K
Total Energy: -2899494.3638876393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1232 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899528.1442237836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1442237836 kJ/mol
Kinetic Energy: 34.389747351408005 kJ/mol
Temperature: 172.3389959699246 K
Total Energy: -2899493.754476432 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1234 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899524.1980092363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1980092363 kJ/mol
Kinetic Energy: 30.66620624065399 kJ/mol
Temperature: 153.67903519955823 K
Total Energy: -2899493.5318029956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.8369530590517323 kJ/mol
Step: 1236 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899524.930268839 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.930268839 kJ/mol
Kinetic Energy: 31.713995069265366 kJ/mol
Temperature: 158.9298697830811 K
Total Energy: -2899493.2162737697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1238 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899526.370044497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.370044497 kJ/mol
Kinetic Energy: 33.05626758933067 kJ/mol
Temperature: 165.656464662139 K
Total Energy: -2899493.3137769075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1240 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899523.980407138 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.980407138 kJ/mol
Kinetic Energy: 31.19157762825489 kJ/mol
Temperature: 156.31185411867594 K
Total Energy: -2899492.7888295096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1242 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899518.712187034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.712187034 kJ/mol
Kinetic Energy: 26.39330005273223 kJ/mol
Temperature: 132.26601477880877 K
Total Energy: -2899492.3188869813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1244 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899515.630976502 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.630976502 kJ/mol
Kinetic Energy: 23.344185054302216 kJ/mol
Temperature: 116.98583804308895 K
Total Energy: -2899492.2867914476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1246 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899517.842257101 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.842257101 kJ/mol
Kinetic Energy: 26.210409313440323 kJ/mol
Temperature: 131.3494856150528 K
Total Energy: -2899491.6318477876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1248 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899523.2773075895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2773075895 kJ/mol
Kinetic Energy: 31.242951802909374 kJ/mol
Temperature: 156.56930799259555 K
Total Energy: -2899492.0343557866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1250 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899526.750126226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.750126226 kJ/mol
Kinetic Energy: 34.982247138395905 kJ/mol
Temperature: 175.30821866756412 K
Total Energy: -2899491.7678790875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1252 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899525.4714232925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4714232925 kJ/mol
Kinetic Energy: 33.949037939310074 kJ/mol
Temperature: 170.13044768315322 K
Total Energy: -2899491.522385353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1254 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899523.6262052273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6262052273 kJ/mol
Kinetic Energy: 32.10980086028576 kJ/mol
Temperature: 160.91339039247993 K
Total Energy: -2899491.516404367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1256 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899525.936770562 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.936770562 kJ/mol
Kinetic Energy: 34.7168682962656 kJ/mol
Temperature: 173.97831290416732 K
Total Energy: -2899491.219902266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1258 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899529.5703544174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5703544174 kJ/mol
Kinetic Energy: 37.6043006926775 kJ/mol
Temperature: 188.4482418351307 K
Total Energy: -2899491.9660537248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1260 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899529.146742279 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.146742279 kJ/mol
Kinetic Energy: 37.024145402014256 kJ/mol
Temperature: 185.54088170602378 K
Total Energy: -2899492.122596877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1262 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899524.96218287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.96218287 kJ/mol
Kinetic Energy: 32.57428315281868 kJ/mol
Temperature: 163.24107285908738 K
Total Energy: -2899492.3878997173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1264 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899521.2486497657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2486497657 kJ/mol
Kinetic Energy: 28.93173871934414 kJ/mol
Temperature: 144.9870146356809 K
Total Energy: -2899492.3169110464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1266 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899521.039954904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.039954904 kJ/mol
Kinetic Energy: 28.80610489845276 kJ/mol
Temperature: 144.35741982269664 K
Total Energy: -2899492.2338500055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1268 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899523.639646848 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.639646848 kJ/mol
Kinetic Energy: 31.695137426257133 kJ/mol
Temperature: 158.83536756911633 K
Total Energy: -2899491.944509422 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1270 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899525.235524402 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.235524402 kJ/mol
Kinetic Energy: 31.883323803544044 kJ/mol
Temperature: 159.77843501841863 K
Total Energy: -2899493.3522005985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1272 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899523.193883969 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.193883969 kJ/mol
Kinetic Energy: 29.611301712691784 kJ/mol
Temperature: 148.39254136942282 K
Total Energy: -2899493.5825822563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1274 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899519.4955698904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4955698904 kJ/mol
Kinetic Energy: 27.195108409971 kJ/mol
Temperature: 136.28415558789402 K
Total Energy: -2899492.3004614804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1276 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899518.7592237056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.7592237056 kJ/mol
Kinetic Energy: 26.41255507618189 kJ/mol
Temperature: 132.36250840450433 K
Total Energy: -2899492.3466686294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1278 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899520.886871556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.886871556 kJ/mol
Kinetic Energy: 27.902327373623848 kJ/mol
Temperature: 139.82827601661918 K
Total Energy: -2899492.984544182 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1280 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899521.3628284032 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3628284032 kJ/mol
Kinetic Energy: 28.33837081491947 kJ/mol
Temperature: 142.01344149935085 K
Total Energy: -2899493.0244575883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1282 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899518.5175013887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.5175013887 kJ/mol
Kinetic Energy: 25.415960546582937 kJ/mol
Temperature: 127.36822627543917 K
Total Energy: -2899493.101540842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1284 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899515.385047043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.385047043 kJ/mol
Kinetic Energy: 22.398426726460457 kJ/mol
Temperature: 112.24631381847233 K
Total Energy: -2899492.9866203167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1286 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899514.9911516057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.9911516057 kJ/mol
Kinetic Energy: 21.933293763548136 kJ/mol
Temperature: 109.91537061607792 K
Total Energy: -2899493.057857842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1288 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899517.6622806657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6622806657 kJ/mol
Kinetic Energy: 24.54639833793044 kJ/mol
Temperature: 123.01054732998959 K
Total Energy: -2899493.115882328 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1290 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899520.7477745092 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7477745092 kJ/mol
Kinetic Energy: 26.50054632127285 kJ/mol
Temperature: 132.803463165764 K
Total Energy: -2899494.247228188 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1292 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899522.1901963027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1901963027 kJ/mol
Kinetic Energy: 27.717858262360096 kJ/mol
Temperature: 138.90383708143878 K
Total Energy: -2899494.4723380404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1294 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899521.837046102 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.837046102 kJ/mol
Kinetic Energy: 27.462102934718132 kJ/mol
Temperature: 137.62215809934614 K
Total Energy: -2899494.3749431674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1296 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899522.4836361622 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4836361622 kJ/mol
Kinetic Energy: 27.939636882394552 kJ/mol
Temperature: 140.01524695350835 K
Total Energy: -2899494.54399928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1298 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899525.4848695765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4848695765 kJ/mol
Kinetic Energy: 31.530251130461693 kJ/mol
Temperature: 158.00906493955011 K
Total Energy: -2899493.954618446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1300 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899527.9955157232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9955157232 kJ/mol
Kinetic Energy: 33.29822187125683 kJ/mol
Temperature: 166.8689817996361 K
Total Energy: -2899494.697293852 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1302 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899527.5930117466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5930117466 kJ/mol
Kinetic Energy: 32.72722913324833 kJ/mol
Temperature: 164.00753841161207 K
Total Energy: -2899494.8657826134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1304 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899525.042479426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.042479426 kJ/mol
Kinetic Energy: 31.05725347623229 kJ/mol
Temperature: 155.63870903105612 K
Total Energy: -2899493.98522595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1306 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899523.2847089497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2847089497 kJ/mol
Kinetic Energy: 28.72321578860283 kJ/mol
Temperature: 143.94203363731972 K
Total Energy: -2899494.561493161 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1308 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899523.6971695134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6971695134 kJ/mol
Kinetic Energy: 29.108524426817894 kJ/mol
Temperature: 145.87294935967103 K
Total Energy: -2899494.5886450866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1310 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899525.745495028 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.745495028 kJ/mol
Kinetic Energy: 30.300248127430677 kJ/mol
Temperature: 151.84509169437655 K
Total Energy: -2899495.4452469004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1312 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899526.7084524026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7084524026 kJ/mol
Kinetic Energy: 31.1935146600008 kJ/mol
Temperature: 156.32156125908733 K
Total Energy: -2899495.5149377426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1314 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899525.4374800418 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4374800418 kJ/mol
Kinetic Energy: 29.72570949792862 kJ/mol
Temperature: 148.96587860965852 K
Total Energy: -2899495.711770544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1316 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899523.4408045644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4408045644 kJ/mol
Kinetic Energy: 27.555312037467957 kJ/mol
Temperature: 138.08926136181034 K
Total Energy: -2899495.885492527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1318 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899523.272384249 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.272384249 kJ/mol
Kinetic Energy: 27.887523107230663 kJ/mol
Temperature: 139.75408668396136 K
Total Energy: -2899495.384861142 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1320 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899524.611834867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.611834867 kJ/mol
Kinetic Energy: 28.930754266679287 kJ/mol
Temperature: 144.982081200663 K
Total Energy: -2899495.6810806002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1322 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899525.37652585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.37652585 kJ/mol
Kinetic Energy: 29.74417630583048 kJ/mol
Temperature: 149.0584222128451 K
Total Energy: -2899495.632349544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1324 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899524.352244514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.352244514 kJ/mol
Kinetic Energy: 29.35823267698288 kJ/mol
Temperature: 147.12432433137693 K
Total Energy: -2899494.994011837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1326 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899522.883767664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.883767664 kJ/mol
Kinetic Energy: 29.140872851014137 kJ/mol
Temperature: 146.03505857467118 K
Total Energy: -2899493.742894813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1328 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899522.9792861585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9792861585 kJ/mol
Kinetic Energy: 29.104824922978878 kJ/mol
Temperature: 145.85440985803737 K
Total Energy: -2899493.8744612355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1330 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899524.4973007035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4973007035 kJ/mol
Kinetic Energy: 30.290615290403366 kJ/mol
Temperature: 151.79681819458415 K
Total Energy: -2899494.206685413 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1332 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899525.7957568457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7957568457 kJ/mol
Kinetic Energy: 31.59910875558853 kJ/mol
Temperature: 158.35413447024402 K
Total Energy: -2899494.19664809 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1334 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899525.472457505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.472457505 kJ/mol
Kinetic Energy: 31.656949043273926 kJ/mol
Temperature: 158.64399228758865 K
Total Energy: -2899493.8155084616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.9682663679272694 kJ/mol
Step: 1336 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899524.479659802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.479659802 kJ/mol
Kinetic Energy: 30.44796335697174 kJ/mol
Temperature: 152.58534413323406 K
Total Energy: -2899494.031696445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1338 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899524.33033567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.33033567 kJ/mol
Kinetic Energy: 30.55744693428278 kJ/mol
Temperature: 153.13400445330493 K
Total Energy: -2899493.772888736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1340 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899525.1041882853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1041882853 kJ/mol
Kinetic Energy: 30.089375901967287 kJ/mol
Temperature: 150.7883375623106 K
Total Energy: -2899495.0148123833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1342 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899525.5967368707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5967368707 kJ/mol
Kinetic Energy: 29.987645037472248 kJ/mol
Temperature: 150.27852878508764 K
Total Energy: -2899495.6090918332 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1344 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899524.4254134656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4254134656 kJ/mol
Kinetic Energy: 28.445223599672318 kJ/mol
Temperature: 142.54891800206326 K
Total Energy: -2899495.980189866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1346 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899522.546762214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.546762214 kJ/mol
Kinetic Energy: 26.178295984864235 kJ/mol
Temperature: 131.18855454604835 K
Total Energy: -2899496.368466229 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1348 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899521.907323314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.907323314 kJ/mol
Kinetic Energy: 25.507760405540466 kJ/mol
Temperature: 127.82826732666467 K
Total Energy: -2899496.3995629083 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1350 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899522.850588416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.850588416 kJ/mol
Kinetic Energy: 26.504805147647858 kJ/mol
Temperature: 132.82480562734065 K
Total Energy: -2899496.3457832686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1352 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899524.029344785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.029344785 kJ/mol
Kinetic Energy: 28.181881189346313 kJ/mol
Temperature: 141.22921750737424 K
Total Energy: -2899495.8474635957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1354 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899523.8909622207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8909622207 kJ/mol
Kinetic Energy: 28.37774959206581 kJ/mol
Temperature: 142.21078226043804 K
Total Energy: -2899495.5132126287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1356 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899522.5202793153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5202793153 kJ/mol
Kinetic Energy: 27.195648699998856 kJ/mol
Temperature: 136.28686316931305 K
Total Energy: -2899495.3246306153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1358 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899521.613940524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.613940524 kJ/mol
Kinetic Energy: 26.963132552802563 kJ/mol
Temperature: 135.12164381061473 K
Total Energy: -2899494.650807971 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1360 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899522.3682694407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3682694407 kJ/mol
Kinetic Energy: 28.132558710873127 kJ/mol
Temperature: 140.98204539726947 K
Total Energy: -2899494.23571073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1362 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899523.85516021 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.85516021 kJ/mol
Kinetic Energy: 29.448839914985 kJ/mol
Temperature: 147.5783887438116 K
Total Energy: -2899494.406320295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1364 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899524.2491981746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2491981746 kJ/mol
Kinetic Energy: 30.410986728966236 kJ/mol
Temperature: 152.40004137774403 K
Total Energy: -2899493.8382114456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1366 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899523.7564454805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7564454805 kJ/mol
Kinetic Energy: 30.109955299645662 kJ/mol
Temperature: 150.8914680883164 K
Total Energy: -2899493.646490181 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1368 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899524.177257423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.177257423 kJ/mol
Kinetic Energy: 30.646278403699398 kJ/mol
Temperature: 153.57916987116505 K
Total Energy: -2899493.530979019 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1370 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899525.88019273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.88019273 kJ/mol
Kinetic Energy: 32.365835916250944 kJ/mol
Temperature: 162.19647119058115 K
Total Energy: -2899493.514356814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1372 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899528.232335319 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.232335319 kJ/mol
Kinetic Energy: 35.202527448534966 kJ/mol
Temperature: 176.41211998714607 K
Total Energy: -2899493.0298078703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1374 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899529.4755623266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4755623266 kJ/mol
Kinetic Energy: 36.428545489907265 kJ/mol
Temperature: 182.55612320217594 K
Total Energy: -2899493.0470168367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1376 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899528.6513717407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6513717407 kJ/mol
Kinetic Energy: 35.712438210844994 kJ/mol
Temperature: 178.96746033067353 K
Total Energy: -2899492.93893353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1378 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899526.3638026454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3638026454 kJ/mol
Kinetic Energy: 33.739015609025955 kJ/mol
Temperature: 169.07795267170187 K
Total Energy: -2899492.6247870363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1380 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899524.3234976986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3234976986 kJ/mol
Kinetic Energy: 31.55366614460945 kJ/mol
Temperature: 158.12640572683802 K
Total Energy: -2899492.769831554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1382 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899523.1551313284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1551313284 kJ/mol
Kinetic Energy: 30.509641140699387 kJ/mol
Temperature: 152.89443297918154 K
Total Energy: -2899492.6454901877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.6662247874076239 kJ/mol
Step: 1384 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899521.650549513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.650549513 kJ/mol
Kinetic Energy: 28.929496437311172 kJ/mol
Temperature: 144.9757777798153 K
Total Energy: -2899492.7210530755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1386 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899518.8820568826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8820568826 kJ/mol
Kinetic Energy: 26.412419855594635 kJ/mol
Temperature: 132.3618307670677 K
Total Energy: -2899492.469637027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1388 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899515.9931702586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.9931702586 kJ/mol
Kinetic Energy: 23.81449779868126 kJ/mol
Temperature: 119.34273893363374 K
Total Energy: -2899492.17867246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1390 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899514.68082158 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.68082158 kJ/mol
Kinetic Energy: 22.57754737138748 kJ/mol
Temperature: 113.14394972689504 K
Total Energy: -2899492.1032742085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1392 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899515.0943679223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.0943679223 kJ/mol
Kinetic Energy: 23.107191413640976 kJ/mol
Temperature: 115.79818040590241 K
Total Energy: -2899491.9871765086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1394 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899515.9970353027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.9970353027 kJ/mol
Kinetic Energy: 24.09983456134796 kJ/mol
Temperature: 120.77266078472506 K
Total Energy: -2899491.8972007413 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1396 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899515.9520099764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.9520099764 kJ/mol
Kinetic Energy: 24.24235126376152 kJ/mol
Temperature: 121.48686159440015 K
Total Energy: -2899491.7096587126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1398 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899514.9922671802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.9922671802 kJ/mol
Kinetic Energy: 23.284671872854233 kJ/mol
Temperature: 116.68759677272087 K
Total Energy: -2899491.7075953074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1400 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899514.602900063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.602900063 kJ/mol
Kinetic Energy: 22.278556063771248 kJ/mol
Temperature: 111.64560019754884 K
Total Energy: -2899492.3243439994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1402 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899516.338932112 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.338932112 kJ/mol
Kinetic Energy: 23.866010278463364 kJ/mol
Temperature: 119.6008859026956 K
Total Energy: -2899492.4729218334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1404 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899518.838366899 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.838366899 kJ/mol
Kinetic Energy: 26.41178235411644 kJ/mol
Temperature: 132.35863602522912 K
Total Energy: -2899492.426584545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1406 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899520.270886527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.270886527 kJ/mol
Kinetic Energy: 28.918182600289583 kJ/mol
Temperature: 144.91908020385046 K
Total Energy: -2899491.3527039266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1408 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899520.6532245297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6532245297 kJ/mol
Kinetic Energy: 28.778953053057194 kJ/mol
Temperature: 144.22135247313497 K
Total Energy: -2899491.8742714766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1410 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899521.5609805137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5609805137 kJ/mol
Kinetic Energy: 29.505585074424744 kJ/mol
Temperature: 147.86275849227377 K
Total Energy: -2899492.0553954393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1412 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899523.884727907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.884727907 kJ/mol
Kinetic Energy: 31.978873550891876 kJ/mol
Temperature: 160.2572680658045 K
Total Energy: -2899491.905854356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1414 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899526.496319107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.496319107 kJ/mol
Kinetic Energy: 35.226880609989166 kJ/mol
Temperature: 176.53416215718076 K
Total Energy: -2899491.269438497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1416 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899528.053741524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.053741524 kJ/mol
Kinetic Energy: 36.01741674542427 kJ/mol
Temperature: 180.49581393864557 K
Total Energy: -2899492.0363247786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1418 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899528.1683138907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1683138907 kJ/mol
Kinetic Energy: 35.84673094749451 kJ/mol
Temperature: 179.64044798492225 K
Total Energy: -2899492.321582943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1420 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899527.531456621 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.531456621 kJ/mol
Kinetic Energy: 35.38521459698677 kJ/mol
Temperature: 177.32762888632686 K
Total Energy: -2899492.146242024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1422 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899527.513087103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.513087103 kJ/mol
Kinetic Energy: 35.49805283546448 kJ/mol
Temperature: 177.8931005813513 K
Total Energy: -2899492.0150342677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1424 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899528.397963196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.397963196 kJ/mol
Kinetic Energy: 36.72335833311081 kJ/mol
Temperature: 184.0335329917148 K
Total Energy: -2899491.674604863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1426 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899529.0113325887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0113325887 kJ/mol
Kinetic Energy: 37.36449758708477 kJ/mol
Temperature: 187.2465049911225 K
Total Energy: -2899491.6468350017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1428 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899528.85545682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.85545682 kJ/mol
Kinetic Energy: 37.819778034463525 kJ/mol
Temperature: 189.52807380825368 K
Total Energy: -2899491.0356787858 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1430 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899528.7155464077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7155464077 kJ/mol
Kinetic Energy: 36.53033022582531 kJ/mol
Temperature: 183.06620194785367 K
Total Energy: -2899492.185216182 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1432 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899529.221528794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.221528794 kJ/mol
Kinetic Energy: 37.005781933665276 kJ/mol
Temperature: 185.44885597331194 K
Total Energy: -2899492.2157468605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1434 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899530.006964077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.006964077 kJ/mol
Kinetic Energy: 37.8139463365078 kJ/mol
Temperature: 189.49884913962728 K
Total Energy: -2899492.1930177403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1436 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899530.067743731 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.067743731 kJ/mol
Kinetic Energy: 37.89573162794113 kJ/mol
Temperature: 189.9087037066499 K
Total Energy: -2899492.1720121033 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1438 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899529.0097346543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0097346543 kJ/mol
Kinetic Energy: 36.585573345422745 kJ/mol
Temperature: 183.34304445176576 K
Total Energy: -2899492.424161309 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1440 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899526.925312919 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.925312919 kJ/mol
Kinetic Energy: 34.506592866033316 kJ/mol
Temperature: 172.92454952076483 K
Total Energy: -2899492.418720053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1442 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899524.8536801594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8536801594 kJ/mol
Kinetic Energy: 32.99706111848354 kJ/mol
Temperature: 165.35976042536598 K
Total Energy: -2899491.856619041 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1444 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899523.736817481 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.736817481 kJ/mol
Kinetic Energy: 31.505840748548508 kJ/mol
Temperature: 157.88673601787548 K
Total Energy: -2899492.2309767324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1446 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899522.9529902535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9529902535 kJ/mol
Kinetic Energy: 29.830059349536896 kJ/mol
Temperature: 149.48881204304544 K
Total Energy: -2899493.122930904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1448 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899521.8428087267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8428087267 kJ/mol
Kinetic Energy: 28.67840476334095 kJ/mol
Temperature: 143.7174699898145 K
Total Energy: -2899493.1644039634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1450 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899521.1608063937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1608063937 kJ/mol
Kinetic Energy: 27.426556412130594 kJ/mol
Temperature: 137.44402209996355 K
Total Energy: -2899493.7342499816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1452 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899522.111930915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.111930915 kJ/mol
Kinetic Energy: 28.45056489855051 kJ/mol
Temperature: 142.57568511019107 K
Total Energy: -2899493.6613660166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 2.326041279658093 kJ/mol
Step: 1454 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899524.592203523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.592203523 kJ/mol
Kinetic Energy: 30.868543088436127 kJ/mol
Temperature: 154.69301558266986 K
Total Energy: -2899493.7236604346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1456 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899527.599792337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.599792337 kJ/mol
Kinetic Energy: 33.59061372373253 kJ/mol
Temperature: 168.33425916182603 K
Total Energy: -2899494.0091786133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1458 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899530.0911293537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0911293537 kJ/mol
Kinetic Energy: 35.622497111558914 kJ/mol
Temperature: 178.51673417124567 K
Total Energy: -2899494.468632242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1460 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899531.3037799173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3037799173 kJ/mol
Kinetic Energy: 35.480123832821846 kJ/mol
Temperature: 177.8032521075431 K
Total Energy: -2899495.8236560845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1462 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899531.061008309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.061008309 kJ/mol
Kinetic Energy: 36.2344591319561 kJ/mol
Temperature: 181.58348889582376 K
Total Energy: -2899494.826549177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1464 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899544.0623852364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.0623852364 kJ/mol
Kinetic Energy: 58.71713852882385 kJ/mol
Temperature: 294.25202217631795 K
Total Energy: -2899485.3452467076 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1466 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899540.1659445493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1659445493 kJ/mol
Kinetic Energy: 54.715084075927734 kJ/mol
Temperature: 274.19633409052443 K
Total Energy: -2899485.4508604733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1468 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899532.503280301 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.503280301 kJ/mol
Kinetic Energy: 46.8767945766449 kJ/mol
Temperature: 234.91593669113203 K
Total Energy: -2899485.6264857245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1470 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899524.5850821193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5850821193 kJ/mol
Kinetic Energy: 37.36272758245468 kJ/mol
Temperature: 187.2376348817351 K
Total Energy: -2899487.222354537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1472 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899518.832833296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.832833296 kJ/mol
Kinetic Energy: 31.61466732621193 kJ/mol
Temperature: 158.43210388399297 K
Total Energy: -2899487.21816597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1474 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899515.1507927375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.1507927375 kJ/mol
Kinetic Energy: 27.3736669421196 kJ/mol
Temperature: 137.17897455349754 K
Total Energy: -2899487.7771257954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1476 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899512.3566778493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.3566778493 kJ/mol
Kinetic Energy: 23.845310777425766 kJ/mol
Temperature: 119.49715349694554 K
Total Energy: -2899488.511367072 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1478 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899510.3114253855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.3114253855 kJ/mol
Kinetic Energy: 21.68190360069275 kJ/mol
Temperature: 108.65556699436159 K
Total Energy: -2899488.629521785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1480 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899510.7187216366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.7187216366 kJ/mol
Kinetic Energy: 22.619420997798443 kJ/mol
Temperature: 113.3537930461711 K
Total Energy: -2899488.099300639 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1482 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899514.35261886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.35261886 kJ/mol
Kinetic Energy: 25.863780230283737 kJ/mol
Temperature: 129.6124066084885 K
Total Energy: -2899488.48883863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1484 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899519.456757691 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.456757691 kJ/mol
Kinetic Energy: 30.764166742563248 kJ/mol
Temperature: 154.16994937729964 K
Total Energy: -2899488.6925909487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1486 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899523.297516339 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.297516339 kJ/mol
Kinetic Energy: 34.34814041852951 kJ/mol
Temperature: 172.1304891447829 K
Total Energy: -2899488.9493759205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1488 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899524.9399115453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9399115453 kJ/mol
Kinetic Energy: 35.69433706998825 kJ/mol
Temperature: 178.8767492123485 K
Total Energy: -2899489.2455744753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1490 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899525.591427597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.591427597 kJ/mol
Kinetic Energy: 35.098462492227554 kJ/mol
Temperature: 175.89061426329147 K
Total Energy: -2899490.492965105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1492 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899526.3757667984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3757667984 kJ/mol
Kinetic Energy: 36.32871598005295 kJ/mol
Temperature: 182.05584277497013 K
Total Energy: -2899490.0470508183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1494 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899527.3012593444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3012593444 kJ/mol
Kinetic Energy: 36.88249020278454 kJ/mol
Temperature: 184.83099818871526 K
Total Energy: -2899490.4187691417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1496 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899527.536452202 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.536452202 kJ/mol
Kinetic Energy: 37.47324734926224 kJ/mol
Temperature: 187.79148790809833 K
Total Energy: -2899490.063204853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1498 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899526.9522460494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9522460494 kJ/mol
Kinetic Energy: 37.084452502429485 kJ/mol
Temperature: 185.8431015807212 K
Total Energy: -2899489.867793547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1500 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899526.5224045212 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5224045212 kJ/mol
Kinetic Energy: 36.61230757832527 kJ/mol
Temperature: 183.47701899974274 K
Total Energy: -2899489.910096943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1502 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899527.2521143435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2521143435 kJ/mol
Kinetic Energy: 37.89611867070198 kJ/mol
Temperature: 189.91064331266446 K
Total Energy: -2899489.3559956728 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1504 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899528.541821102 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.541821102 kJ/mol
Kinetic Energy: 40.0953548848629 kJ/mol
Temperature: 200.93178159484708 K
Total Energy: -2899488.4464662173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1506 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899528.3218737016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3218737016 kJ/mol
Kinetic Energy: 40.2514126598835 kJ/mol
Temperature: 201.71384143336607 K
Total Energy: -2899488.0704610418 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1508 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899526.022461663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.022461663 kJ/mol
Kinetic Energy: 37.93715424835682 kJ/mol
Temperature: 190.1162868778764 K
Total Energy: -2899488.0853074146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.24795198148522712 kJ/mol
Step: 1510 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899522.9108737023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9108737023 kJ/mol
Kinetic Energy: 35.6122230142355 kJ/mol
Temperature: 178.46524709286962 K
Total Energy: -2899487.298650688 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1512 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899520.927730763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.927730763 kJ/mol
Kinetic Energy: 34.113361805677414 kJ/mol
Temperature: 170.95393178305847 K
Total Energy: -2899486.814368957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1514 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899520.3198634502 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3198634502 kJ/mol
Kinetic Energy: 34.28482764959335 kJ/mol
Temperature: 171.8132068187734 K
Total Energy: -2899486.0350358007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1516 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899520.5686849593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5686849593 kJ/mol
Kinetic Energy: 33.626916378736496 kJ/mol
Temperature: 168.5161844039773 K
Total Energy: -2899486.9417685806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1518 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899520.959697725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.959697725 kJ/mol
Kinetic Energy: 33.150822162628174 kJ/mol
Temperature: 166.13031054591193 K
Total Energy: -2899487.808875562 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1520 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899522.0147947525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0147947525 kJ/mol
Kinetic Energy: 34.65915817767382 kJ/mol
Temperature: 173.68910740946612 K
Total Energy: -2899487.355636575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1522 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899524.6770857587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6770857587 kJ/mol
Kinetic Energy: 37.074686497449875 kJ/mol
Temperature: 185.7941607299605 K
Total Energy: -2899487.602399261 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1524 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899528.4943719506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4943719506 kJ/mol
Kinetic Energy: 41.36049860715866 kJ/mol
Temperature: 207.27185721768174 K
Total Energy: -2899487.1338733435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1526 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899531.439905751 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.439905751 kJ/mol
Kinetic Energy: 43.86393076181412 kJ/mol
Temperature: 219.81742725643582 K
Total Energy: -2899487.575974989 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1528 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899531.6253649853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6253649853 kJ/mol
Kinetic Energy: 44.15850964188576 kJ/mol
Temperature: 221.29366457527186 K
Total Energy: -2899487.4668553434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1530 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899528.984984578 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.984984578 kJ/mol
Kinetic Energy: 41.01081898808479 kJ/mol
Temperature: 205.51949091366268 K
Total Energy: -2899487.97416559 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1532 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899525.2721291115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2721291115 kJ/mol
Kinetic Energy: 36.60925221443176 kJ/mol
Temperature: 183.46170750761837 K
Total Energy: -2899488.662876897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1534 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899522.2583038635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2583038635 kJ/mol
Kinetic Energy: 34.18674993515015 kJ/mol
Temperature: 171.32170524821956 K
Total Energy: -2899488.0715539283 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1536 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899519.815837521 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.815837521 kJ/mol
Kinetic Energy: 32.3696947991848 kJ/mol
Temperature: 162.2158093963432 K
Total Energy: -2899487.446142722 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1538 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899516.9585219193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9585219193 kJ/mol
Kinetic Energy: 29.41044321656227 kJ/mol
Temperature: 147.38596952109629 K
Total Energy: -2899487.5480787028 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1540 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899513.7343965997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.7343965997 kJ/mol
Kinetic Energy: 26.966213747859 kJ/mol
Temperature: 135.13708475168906 K
Total Energy: -2899486.768182852 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1542 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899512.2961390903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.2961390903 kJ/mol
Kinetic Energy: 25.245888471603394 kJ/mol
Temperature: 126.51593590107281 K
Total Energy: -2899487.0502506187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1544 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899514.2381215966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.2381215966 kJ/mol
Kinetic Energy: 27.644763365387917 kJ/mol
Temperature: 138.53753310642006 K
Total Energy: -2899486.5933582312 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1546 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899518.169326733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.169326733 kJ/mol
Kinetic Energy: 31.082554906606674 kJ/mol
Temperature: 155.76550330676767 K
Total Energy: -2899487.0867718263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1548 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899521.536939374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.536939374 kJ/mol
Kinetic Energy: 34.94768787920475 kJ/mol
Temperature: 175.1350301887536 K
Total Energy: -2899486.589251495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1550 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899523.2322928538 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2322928538 kJ/mol
Kinetic Energy: 36.87227374315262 kJ/mol
Temperature: 184.77979995287652 K
Total Energy: -2899486.3600191106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1552 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899524.192044745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.192044745 kJ/mol
Kinetic Energy: 37.331500589847565 kJ/mol
Temperature: 187.08114555082844 K
Total Energy: -2899486.8605441554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1554 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899525.462992276 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.462992276 kJ/mol
Kinetic Energy: 39.44703397154808 kJ/mol
Temperature: 197.6828198003544 K
Total Energy: -2899486.0159583045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1556 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899526.597371082 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.597371082 kJ/mol
Kinetic Energy: 40.79647099971771 kJ/mol
Temperature: 204.4453185236802 K
Total Energy: -2899485.800900082 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1558 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899525.873672939 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.873672939 kJ/mol
Kinetic Energy: 40.13426321744919 kJ/mol
Temperature: 201.12676479446952 K
Total Energy: -2899485.7394097215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1560 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899522.936627621 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.936627621 kJ/mol
Kinetic Energy: 37.63573208451271 kJ/mol
Temperature: 188.60575548172616 K
Total Energy: -2899485.3008955363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1562 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899519.360797687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.360797687 kJ/mol
Kinetic Energy: 33.935124188661575 kJ/mol
Temperature: 170.0607210349044 K
Total Energy: -2899485.4256734983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1564 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899517.289127875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.289127875 kJ/mol
Kinetic Energy: 32.50727514922619 kJ/mol
Temperature: 162.90527242580487 K
Total Energy: -2899484.781852726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1566 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899517.016938934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.016938934 kJ/mol
Kinetic Energy: 32.30831205844879 kJ/mol
Temperature: 161.90819911353915 K
Total Energy: -2899484.7086268757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1568 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899517.4975171303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.4975171303 kJ/mol
Kinetic Energy: 32.450861781835556 kJ/mol
Temperature: 162.62256540280646 K
Total Energy: -2899485.0466553485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1570 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899517.8772365795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.8772365795 kJ/mol
Kinetic Energy: 32.414916932582855 kJ/mol
Temperature: 162.44243324983654 K
Total Energy: -2899485.462319647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1572 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899518.1889977036 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.1889977036 kJ/mol
Kinetic Energy: 33.013606980443 kJ/mol
Temperature: 165.44267749970246 K
Total Energy: -2899485.175390723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1574 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899519.251957978 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.251957978 kJ/mol
Kinetic Energy: 34.04064951837063 kJ/mol
Temperature: 170.58954519826972 K
Total Energy: -2899485.2113084598 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1576 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899521.389240688 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.389240688 kJ/mol
Kinetic Energy: 36.212862610816956 kJ/mol
Temperature: 181.47526121006814 K
Total Energy: -2899485.1763780774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1578 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899523.10991858 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.10991858 kJ/mol
Kinetic Energy: 38.44894343614578 kJ/mol
Temperature: 192.681040665409 K
Total Energy: -2899484.660975144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.218677532446384 kJ/mol
Step: 1580 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899523.1357829035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1357829035 kJ/mol
Kinetic Energy: 38.33685576915741 kJ/mol
Temperature: 192.11933034541164 K
Total Energy: -2899484.7989271344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1582 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899522.063516865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.063516865 kJ/mol
Kinetic Energy: 36.96621260046959 kJ/mol
Temperature: 185.2505602695238 K
Total Energy: -2899485.0973042645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1584 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899522.1974876816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1974876816 kJ/mol
Kinetic Energy: 36.2259002327919 kJ/mol
Temperature: 181.54059727252996 K
Total Energy: -2899485.971587449 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1586 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899523.3169251485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3169251485 kJ/mol
Kinetic Energy: 37.9435925334692 kJ/mol
Temperature: 190.148551365914 K
Total Energy: -2899485.373332615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1588 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899524.2747067637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2747067637 kJ/mol
Kinetic Energy: 38.517780393362045 kJ/mol
Temperature: 193.02600662200797 K
Total Energy: -2899485.7569263703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1590 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899524.3050527493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3050527493 kJ/mol
Kinetic Energy: 37.76150496304035 kJ/mol
Temperature: 189.2360471609354 K
Total Energy: -2899486.5435477863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1592 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899523.184290892 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.184290892 kJ/mol
Kinetic Energy: 36.57313212007284 kJ/mol
Temperature: 183.28069714041368 K
Total Energy: -2899486.611158772 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1594 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899521.623578353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.623578353 kJ/mol
Kinetic Energy: 35.08200956135988 kJ/mol
Temperature: 175.8081628990077 K
Total Energy: -2899486.5415687915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1596 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899520.3943178756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3943178756 kJ/mol
Kinetic Energy: 34.09404967725277 kJ/mol
Temperature: 170.85715198445348 K
Total Energy: -2899486.3002681984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1598 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899518.9934490663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.9934490663 kJ/mol
Kinetic Energy: 32.31670272350311 kJ/mol
Temperature: 161.95024765714157 K
Total Energy: -2899486.676746343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1600 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899516.5489694844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.5489694844 kJ/mol
Kinetic Energy: 30.151146844029427 kJ/mol
Temperature: 151.09789325710315 K
Total Energy: -2899486.3978226404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.8435691598221436 kJ/mol
Step: 1602 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899513.457480061 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.457480061 kJ/mol
Kinetic Energy: 27.166099473834038 kJ/mol
Temperature: 136.13878171012416 K
Total Energy: -2899486.291380587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1604 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899511.675901312 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.675901312 kJ/mol
Kinetic Energy: 25.554302468895912 kJ/mol
Temperature: 128.06150580867748 K
Total Energy: -2899486.121598843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1606 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899512.281314352 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.281314352 kJ/mol
Kinetic Energy: 26.62853568792343 kJ/mol
Temperature: 133.44486243857617 K
Total Energy: -2899485.652778664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1608 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899514.6239036373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.6239036373 kJ/mol
Kinetic Energy: 27.84802833199501 kJ/mol
Temperature: 139.55616461606655 K
Total Energy: -2899486.7758753053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1610 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899517.7877074303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.7877074303 kJ/mol
Kinetic Energy: 30.880217865109444 kJ/mol
Temperature: 154.75152195288226 K
Total Energy: -2899486.907489565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1612 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899520.9450205173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9450205173 kJ/mol
Kinetic Energy: 33.223189905285835 kJ/mol
Temperature: 166.4929704975187 K
Total Energy: -2899487.721830612 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1614 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899524.392877499 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.392877499 kJ/mol
Kinetic Energy: 37.632417395710945 kJ/mol
Temperature: 188.5891444222086 K
Total Energy: -2899486.7604601034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1616 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899528.110382942 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.110382942 kJ/mol
Kinetic Energy: 41.426272839307785 kJ/mol
Temperature: 207.60147479275267 K
Total Energy: -2899486.6841101027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1618 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899530.9358823253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9358823253 kJ/mol
Kinetic Energy: 44.41474601626396 kJ/mol
Temperature: 222.57775425002504 K
Total Energy: -2899486.521136309 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1620 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899531.2415192123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2415192123 kJ/mol
Kinetic Energy: 44.284870624542236 kJ/mol
Temperature: 221.92690344900552 K
Total Energy: -2899486.9566485877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1622 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899528.9355153292 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9355153292 kJ/mol
Kinetic Energy: 41.69051343202591 kJ/mol
Temperature: 208.92567639208994 K
Total Energy: -2899487.245001897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1624 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899525.4608248915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4608248915 kJ/mol
Kinetic Energy: 38.92816764116287 kJ/mol
Temperature: 195.08259998752916 K
Total Energy: -2899486.5326572503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1626 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899521.743101726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.743101726 kJ/mol
Kinetic Energy: 34.267476588487625 kJ/mol
Temperature: 171.7262546112036 K
Total Energy: -2899487.4756251373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1628 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899518.5694798026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.5694798026 kJ/mol
Kinetic Energy: 30.981380105018616 kJ/mol
Temperature: 155.25848115435198 K
Total Energy: -2899487.5880996976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1630 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899515.9977719504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.9977719504 kJ/mol
Kinetic Energy: 27.756816133856773 kJ/mol
Temperature: 139.099068537787 K
Total Energy: -2899488.2409558166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1632 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899514.707065001 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.707065001 kJ/mol
Kinetic Energy: 26.39674037694931 kJ/mol
Temperature: 132.28325544112954 K
Total Energy: -2899488.310324624 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1634 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899515.4519452034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.4519452034 kJ/mol
Kinetic Energy: 27.045861676335335 kJ/mol
Temperature: 135.53622824886085 K
Total Energy: -2899488.406083527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1636 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899518.2346979273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.2346979273 kJ/mol
Kinetic Energy: 29.74665728211403 kJ/mol
Temperature: 149.07085524869626 K
Total Energy: -2899488.488040645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1638 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899521.8213313194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8213313194 kJ/mol
Kinetic Energy: 32.87905600667 kJ/mol
Temperature: 164.76839572932866 K
Total Energy: -2899488.9422753127 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1640 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899524.9855447426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9855447426 kJ/mol
Kinetic Energy: 36.21427856385708 kJ/mol
Temperature: 181.48235704368338 K
Total Energy: -2899488.7712661787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1642 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899526.4988465635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4988465635 kJ/mol
Kinetic Energy: 37.37006557080895 kJ/mol
Temperature: 187.27440809592858 K
Total Energy: -2899489.1287809927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1644 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899526.736457608 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.736457608 kJ/mol
Kinetic Energy: 37.80182485282421 kJ/mol
Temperature: 189.43810416507574 K
Total Energy: -2899488.9346327554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1646 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899525.9708423717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9708423717 kJ/mol
Kinetic Energy: 37.48569096624851 kJ/mol
Temperature: 187.85384720477288 K
Total Energy: -2899488.4851514054 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1648 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899523.9371814476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9371814476 kJ/mol
Kinetic Energy: 36.26598781347275 kJ/mol
Temperature: 181.74149009488207 K
Total Energy: -2899487.671193634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1650 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899520.9619417135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9619417135 kJ/mol
Kinetic Energy: 33.242849349975586 kJ/mol
Temperature: 166.59149081883825 K
Total Energy: -2899487.7190923635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1652 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899517.485623594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.485623594 kJ/mol
Kinetic Energy: 30.042068853974342 kJ/mol
Temperature: 150.55126547596765 K
Total Energy: -2899487.44355474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1654 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899514.2474485855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.2474485855 kJ/mol
Kinetic Energy: 26.682880118489265 kJ/mol
Temperature: 133.7172012988932 K
Total Energy: -2899487.564568467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1656 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899512.2191139823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.2191139823 kJ/mol
Kinetic Energy: 24.715954191982746 kJ/mol
Temperature: 123.86025074157924 K
Total Energy: -2899487.5031597903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1658 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899511.975195269 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.975195269 kJ/mol
Kinetic Energy: 24.1389933899045 kJ/mol
Temperature: 120.96889930685877 K
Total Energy: -2899487.836201879 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1660 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899513.036005895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.036005895 kJ/mol
Kinetic Energy: 24.70112979412079 kJ/mol
Temperature: 123.78596052312307 K
Total Energy: -2899488.334876101 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1662 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899514.8456511945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.8456511945 kJ/mol
Kinetic Energy: 27.21940167248249 kJ/mol
Temperature: 136.40589758347437 K
Total Energy: -2899487.626249522 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1664 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899517.0293689896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.0293689896 kJ/mol
Kinetic Energy: 29.9134900867939 kJ/mol
Temperature: 149.90691251191421 K
Total Energy: -2899487.115878903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1666 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899519.3847903586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.3847903586 kJ/mol
Kinetic Energy: 31.615420907735825 kJ/mol
Temperature: 158.4358803433511 K
Total Energy: -2899487.769369451 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1668 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899521.8370374395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8370374395 kJ/mol
Kinetic Energy: 33.81021102145314 kJ/mol
Temperature: 169.4347376684042 K
Total Energy: -2899488.026826418 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1670 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899523.825536278 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.825536278 kJ/mol
Kinetic Energy: 36.14992971345782 kJ/mol
Temperature: 181.1598825527746 K
Total Energy: -2899487.6756065646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.20023453820052328 kJ/mol
Step: 1672 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899524.608527414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.608527414 kJ/mol
Kinetic Energy: 36.83271507918835 kJ/mol
Temperature: 184.58155771632124 K
Total Energy: -2899487.775812335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1674 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899524.131560313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.131560313 kJ/mol
Kinetic Energy: 37.12197922170162 kJ/mol
Temperature: 186.03116103504982 K
Total Energy: -2899487.0095810913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1676 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899523.061375475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.061375475 kJ/mol
Kinetic Energy: 36.341505624353886 kJ/mol
Temperature: 182.1199361349798 K
Total Energy: -2899486.7198698507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1678 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899522.617470532 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.617470532 kJ/mol
Kinetic Energy: 36.65597502887249 kJ/mol
Temperature: 183.69585179624383 K
Total Energy: -2899485.9614955033 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1680 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899522.5562877795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5562877795 kJ/mol
Kinetic Energy: 36.179885014891624 kJ/mol
Temperature: 181.30999899650203 K
Total Energy: -2899486.3764027646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1682 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899522.164061139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.164061139 kJ/mol
Kinetic Energy: 35.54554772377014 kJ/mol
Temperature: 178.13111400089352 K
Total Energy: -2899486.618513415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1684 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899521.056479615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.056479615 kJ/mol
Kinetic Energy: 34.53247694671154 kJ/mol
Temperature: 173.05426365998508 K
Total Energy: -2899486.5240026684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1686 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899519.2534633335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2534633335 kJ/mol
Kinetic Energy: 33.33615379035473 kJ/mol
Temperature: 167.05907185135254 K
Total Energy: -2899485.917309543 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1688 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899516.9227387905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9227387905 kJ/mol
Kinetic Energy: 31.165083929896355 kJ/mol
Temperature: 156.1790849730354 K
Total Energy: -2899485.7576548606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1690 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899514.251022323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.251022323 kJ/mol
Kinetic Energy: 29.200792878866196 kJ/mol
Temperature: 146.3353386940042 K
Total Energy: -2899485.050229444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1692 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899512.205610635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.205610635 kJ/mol
Kinetic Energy: 26.724156081676483 kJ/mol
Temperature: 133.9240495196925 K
Total Energy: -2899485.4814545535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1694 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899511.457708891 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.457708891 kJ/mol
Kinetic Energy: 26.13930055499077 kJ/mol
Temperature: 130.99313487159895 K
Total Energy: -2899485.318408336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1696 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 48.288602858781815 kJ/mol
Temperature: 241.99099948119172 K
Total Energy: -2899495.7042247453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1698 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899542.210961872 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.210961872 kJ/mol
Kinetic Energy: 42.69687810540199 kJ/mol
Temperature: 213.968920112871 K
Total Energy: -2899499.5140837664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1700 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899535.552307419 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.552307419 kJ/mol
Kinetic Energy: 35.77666065096855 kJ/mol
Temperature: 179.28930133568397 K
Total Energy: -2899499.775646768 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1702 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899530.528784787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.528784787 kJ/mol
Kinetic Energy: 31.21285107731819 kJ/mol
Temperature: 156.41846277778947 K
Total Energy: -2899499.3159337095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1704 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899530.566078976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.566078976 kJ/mol
Kinetic Energy: 31.090345293283463 kJ/mol
Temperature: 155.80454364644729 K
Total Energy: -2899499.4757336825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1706 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899533.038006809 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.038006809 kJ/mol
Kinetic Energy: 32.982223987579346 kJ/mol
Temperature: 165.28540639720242 K
Total Energy: -2899500.0557828215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1708 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899532.2747730794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2747730794 kJ/mol
Kinetic Energy: 31.48553067445755 kJ/mol
Temperature: 157.78495516612497 K
Total Energy: -2899500.789242405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1710 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899525.427553459 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.427553459 kJ/mol
Kinetic Energy: 25.627889648079872 kJ/mol
Temperature: 128.43027678123605 K
Total Energy: -2899499.799663811 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1712 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899518.750909268 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.750909268 kJ/mol
Kinetic Energy: 19.2060264647007 kJ/mol
Temperature: 96.24808474676978 K
Total Energy: -2899499.544882803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1714 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899519.8807075443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8807075443 kJ/mol
Kinetic Energy: 19.842702329158783 kJ/mol
Temperature: 99.43868914748799 K
Total Energy: -2899500.038005215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1716 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899525.0527581857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0527581857 kJ/mol
Kinetic Energy: 24.60252958536148 kJ/mol
Temperature: 123.29184055165696 K
Total Energy: -2899500.4502286003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1718 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899525.4260581215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4260581215 kJ/mol
Kinetic Energy: 24.459984466433525 kJ/mol
Temperature: 122.57749733693569 K
Total Energy: -2899500.966073655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1720 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899520.2643437977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2643437977 kJ/mol
Kinetic Energy: 19.542855143547058 kJ/mol
Temperature: 97.93605051555235 K
Total Energy: -2899500.721488654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1722 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899515.828638901 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.828638901 kJ/mol
Kinetic Energy: 14.91578534990549 kJ/mol
Temperature: 74.7481929727052 K
Total Energy: -2899500.912853551 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1724 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899517.0675522485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.0675522485 kJ/mol
Kinetic Energy: 15.855110123753548 kJ/mol
Temperature: 79.45547641856693 K
Total Energy: -2899501.2124421247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1726 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899522.865745924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.865745924 kJ/mol
Kinetic Energy: 21.65082898736 kJ/mol
Temperature: 108.4998412890461 K
Total Energy: -2899501.2149169366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1728 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899527.1451250548 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1451250548 kJ/mol
Kinetic Energy: 26.33986545354128 kJ/mol
Temperature: 131.99823540024795 K
Total Energy: -2899500.805259601 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1730 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899525.008502071 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.008502071 kJ/mol
Kinetic Energy: 23.64245606958866 kJ/mol
Temperature: 118.48057793681751 K
Total Energy: -2899501.366046001 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1732 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899520.8159675496 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8159675496 kJ/mol
Kinetic Energy: 19.109461084008217 kJ/mol
Temperature: 95.76416200712468 K
Total Energy: -2899501.7065064656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1734 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899523.087553443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.087553443 kJ/mol
Kinetic Energy: 21.36000730097294 kJ/mol
Temperature: 107.04243257574322 K
Total Energy: -2899501.727546142 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1736 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899530.7659065393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7659065393 kJ/mol
Kinetic Energy: 29.48881897330284 kJ/mol
Temperature: 147.77873772282314 K
Total Energy: -2899501.277087566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1738 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899534.553245449 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.553245449 kJ/mol
Kinetic Energy: 33.49300444126129 kJ/mol
Temperature: 167.84510506695742 K
Total Energy: -2899501.0602410077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1740 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899530.9169166298 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9169166298 kJ/mol
Kinetic Energy: 30.847762748599052 kJ/mol
Temperature: 154.58887806555347 K
Total Energy: -2899500.069153881 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1742 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899525.063666828 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.063666828 kJ/mol
Kinetic Energy: 24.979560486972332 kJ/mol
Temperature: 125.18127365418277 K
Total Energy: -2899500.084106341 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1744 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899523.7655618624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7655618624 kJ/mol
Kinetic Energy: 23.49136333167553 kJ/mol
Temperature: 117.72339962770644 K
Total Energy: -2899500.2741985307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1746 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899528.152133498 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.152133498 kJ/mol
Kinetic Energy: 27.85110119730234 kJ/mol
Temperature: 139.5715638138683 K
Total Energy: -2899500.3010323006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1748 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899532.8631738364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8631738364 kJ/mol
Kinetic Energy: 32.34930104762316 kJ/mol
Temperature: 162.11360920765674 K
Total Energy: -2899500.5138727888 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1750 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899531.4693460003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4693460003 kJ/mol
Kinetic Energy: 31.597121194005013 kJ/mol
Temperature: 158.3441741072256 K
Total Energy: -2899499.8722248063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1752 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899524.7483941256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7483941256 kJ/mol
Kinetic Energy: 24.458228513598442 kJ/mol
Temperature: 122.56869764598488 K
Total Energy: -2899500.290165612 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1754 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899523.0322457273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0322457273 kJ/mol
Kinetic Energy: 22.04569846391678 kJ/mol
Temperature: 110.4786697007116 K
Total Energy: -2899500.9865472633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1756 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899530.10063514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.10063514 kJ/mol
Kinetic Energy: 28.74820914119482 kJ/mol
Temperature: 144.06728402801355 K
Total Energy: -2899501.352425999 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1758 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899536.2255076114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2255076114 kJ/mol
Kinetic Energy: 34.89522831141949 kJ/mol
Temperature: 174.87213703200123 K
Total Energy: -2899501.3302793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1760 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899534.57032623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.57032623 kJ/mol
Kinetic Energy: 32.36505128443241 kJ/mol
Temperature: 162.19253912738714 K
Total Energy: -2899502.2052749456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1762 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899528.9729694724 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9729694724 kJ/mol
Kinetic Energy: 27.534946382045746 kJ/mol
Temperature: 137.9872019726596 K
Total Energy: -2899501.4380230904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1764 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899526.9794656346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9794656346 kJ/mol
Kinetic Energy: 25.263460425660014 kJ/mol
Temperature: 126.60399508011832 K
Total Energy: -2899501.716005209 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1766 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899530.9913915633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9913915633 kJ/mol
Kinetic Energy: 29.442448243498802 kJ/mol
Temperature: 147.5463578528822 K
Total Energy: -2899501.54894332 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1768 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899536.93733504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.93733504 kJ/mol
Kinetic Energy: 35.57484703883529 kJ/mol
Temperature: 178.27794306856117 K
Total Energy: -2899501.362488001 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1770 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899537.516537997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.516537997 kJ/mol
Kinetic Energy: 35.27898529171944 kJ/mol
Temperature: 176.79527685636623 K
Total Energy: -2899502.237552705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1772 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899531.611506189 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.611506189 kJ/mol
Kinetic Energy: 29.22886898368597 kJ/mol
Temperature: 146.47603782930008 K
Total Energy: -2899502.3826372055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1774 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899527.543478336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.543478336 kJ/mol
Kinetic Energy: 24.178918585181236 kJ/mol
Temperature: 121.1689783594202 K
Total Energy: -2899503.364559751 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1776 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899532.0164362537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0164362537 kJ/mol
Kinetic Energy: 28.73401589691639 kJ/mol
Temperature: 143.99615673988592 K
Total Energy: -2899503.2824203568 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1778 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899538.365894829 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.365894829 kJ/mol
Kinetic Energy: 35.0697254575789 kJ/mol
Temperature: 175.7466029785357 K
Total Energy: -2899503.2961693713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1780 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899537.8692728933 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8692728933 kJ/mol
Kinetic Energy: 36.006332859396935 kJ/mol
Temperature: 180.44026872716503 K
Total Energy: -2899501.862940034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1782 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899531.660987668 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.660987668 kJ/mol
Kinetic Energy: 29.203924745321274 kJ/mol
Temperature: 146.3510335670972 K
Total Energy: -2899502.457062923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1784 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899527.3836429366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3836429366 kJ/mol
Kinetic Energy: 24.792699962854385 kJ/mol
Temperature: 124.24485051667513 K
Total Energy: -2899502.5909429737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1786 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899529.0692110895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0692110895 kJ/mol
Kinetic Energy: 26.840007692575455 kJ/mol
Temperature: 134.50462227295554 K
Total Energy: -2899502.229203397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1788 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899534.5473250467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5473250467 kJ/mol
Kinetic Energy: 32.30557528138161 kJ/mol
Temperature: 161.8944841709101 K
Total Energy: -2899502.2417497654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1790 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899537.0323953656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0323953656 kJ/mol
Kinetic Energy: 34.785098761320114 kJ/mol
Temperature: 174.3202395174076 K
Total Energy: -2899502.2472966043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1792 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899532.6610621526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6610621526 kJ/mol
Kinetic Energy: 30.745424523949623 kJ/mol
Temperature: 154.07602559515854 K
Total Energy: -2899501.9156376286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1794 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899527.109802673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.109802673 kJ/mol
Kinetic Energy: 26.539772883057594 kJ/mol
Temperature: 133.000041122684 K
Total Energy: -2899500.57002979 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1796 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899529.46426232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.46426232 kJ/mol
Kinetic Energy: 29.143352210521698 kJ/mol
Temperature: 146.04748350829502 K
Total Energy: -2899500.3209101097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1798 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899536.9943803386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9943803386 kJ/mol
Kinetic Energy: 36.00313976407051 kJ/mol
Temperature: 180.42426701488233 K
Total Energy: -2899500.9912405745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1800 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899539.9136369824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.9136369824 kJ/mol
Kinetic Energy: 38.98958811163902 kJ/mol
Temperature: 195.39039934719577 K
Total Energy: -2899500.924048871 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1802 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899535.302839522 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.302839522 kJ/mol
Kinetic Energy: 34.75007343292236 kJ/mol
Temperature: 174.14471540355166 K
Total Energy: -2899500.552766089 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1804 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899529.6355455983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6355455983 kJ/mol
Kinetic Energy: 28.574777826666832 kJ/mol
Temperature: 143.1981593348287 K
Total Energy: -2899501.0607677717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1806 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899529.488919316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.488919316 kJ/mol
Kinetic Energy: 28.465895891189575 kJ/mol
Temperature: 142.65251405143454 K
Total Energy: -2899501.0230234247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1808 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899534.796834536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.796834536 kJ/mol
Kinetic Energy: 33.279681861400604 kJ/mol
Temperature: 166.77607135597262 K
Total Energy: -2899501.5171526745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1810 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899538.9950192734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9950192734 kJ/mol
Kinetic Energy: 37.4731929898262 kJ/mol
Temperature: 187.7912154940404 K
Total Energy: -2899501.5218262835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1812 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899535.673617184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.673617184 kJ/mol
Kinetic Energy: 34.915126860141754 kJ/mol
Temperature: 174.9718555868662 K
Total Energy: -2899500.758490324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1814 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899528.036029595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.036029595 kJ/mol
Kinetic Energy: 27.950827211141586 kJ/mol
Temperature: 140.07132558651287 K
Total Energy: -2899500.085202384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1816 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899526.944010722 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.944010722 kJ/mol
Kinetic Energy: 26.430328845977783 kJ/mol
Temperature: 132.4515789524768 K
Total Energy: -2899500.513681876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1818 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899533.503165784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.503165784 kJ/mol
Kinetic Energy: 32.847624361515045 kJ/mol
Temperature: 164.61088081325977 K
Total Energy: -2899500.6555414223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1820 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899537.3669374827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3669374827 kJ/mol
Kinetic Energy: 36.27983486652374 kJ/mol
Temperature: 181.8108824982506 K
Total Energy: -2899501.087102616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1822 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899533.099157438 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.099157438 kJ/mol
Kinetic Energy: 31.830105304718018 kJ/mol
Temperature: 159.51173859401678 K
Total Energy: -2899501.2690521334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1824 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899525.678431447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.678431447 kJ/mol
Kinetic Energy: 23.538004100322723 kJ/mol
Temperature: 117.95713275629815 K
Total Energy: -2899502.140427347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1826 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899522.703475883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.703475883 kJ/mol
Kinetic Energy: 20.639252554625273 kJ/mol
Temperature: 103.43047962776588 K
Total Energy: -2899502.0642233286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1828 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899525.7392949243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7392949243 kJ/mol
Kinetic Energy: 23.907896063290536 kJ/mol
Temperature: 119.81079015202798 K
Total Energy: -2899501.831398861 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1830 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899530.045570823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.045570823 kJ/mol
Kinetic Energy: 27.4891277551651 kJ/mol
Temperature: 137.75758888266964 K
Total Energy: -2899502.5564430677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1832 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899528.7921498744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7921498744 kJ/mol
Kinetic Energy: 26.742515087127686 kJ/mol
Temperature: 134.01605288726992 K
Total Energy: -2899502.0496347873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1834 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899521.395531872 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.395531872 kJ/mol
Kinetic Energy: 19.54619525372982 kJ/mol
Temperature: 97.95278897045998 K
Total Energy: -2899501.849336618 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1836 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899517.0303787957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.0303787957 kJ/mol
Kinetic Energy: 15.921904429793358 kJ/mol
Temperature: 79.79020593901913 K
Total Energy: -2899501.108474366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1838 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899521.766842535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.766842535 kJ/mol
Kinetic Energy: 20.254106238484383 kJ/mol
Temperature: 101.50037735783691 K
Total Energy: -2899501.5127362967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1840 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899528.8456352116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8456352116 kJ/mol
Kinetic Energy: 27.721212565898895 kJ/mol
Temperature: 138.92064666419458 K
Total Energy: -2899501.1244226457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1842 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899529.117453326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.117453326 kJ/mol
Kinetic Energy: 27.983153074979782 kJ/mol
Temperature: 140.23332174370495 K
Total Energy: -2899501.134300251 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1844 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899523.9814782455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9814782455 kJ/mol
Kinetic Energy: 22.95870539546013 kJ/mol
Temperature: 115.05406527683876 K
Total Energy: -2899501.02277285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1846 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899521.484980829 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.484980829 kJ/mol
Kinetic Energy: 21.19340318441391 kJ/mol
Temperature: 106.20752134831126 K
Total Energy: -2899500.2915776446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1848 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899525.8217056915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8217056915 kJ/mol
Kinetic Energy: 25.62527573108673 kJ/mol
Temperature: 128.41717753320893 K
Total Energy: -2899500.1964299604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1850 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899533.7565478124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7565478124 kJ/mol
Kinetic Energy: 32.980143904685974 kJ/mol
Temperature: 165.27498237769117 K
Total Energy: -2899500.7764039077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1852 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899537.3326376546 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3326376546 kJ/mol
Kinetic Energy: 36.965611815452576 kJ/mol
Temperature: 185.24754952665418 K
Total Energy: -2899500.367025839 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1854 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899532.831158628 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.831158628 kJ/mol
Kinetic Energy: 33.00552514195442 kJ/mol
Temperature: 165.40217659353178 K
Total Energy: -2899499.8256334863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1856 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899527.5480717616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5480717616 kJ/mol
Kinetic Energy: 28.047020956873894 kJ/mol
Temperature: 140.55338593399642 K
Total Energy: -2899499.5010508047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1858 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899530.4670983963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4670983963 kJ/mol
Kinetic Energy: 31.553441882133484 kJ/mol
Temperature: 158.12528186949916 K
Total Energy: -2899498.913656514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1860 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899542.65774862 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.65774862 kJ/mol
Kinetic Energy: 62.93859179317951 kJ/mol
Temperature: 315.40719408493703 K
Total Energy: -2899479.719156827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1862 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899535.694596288 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.694596288 kJ/mol
Kinetic Energy: 55.64340518414974 kJ/mol
Temperature: 278.8484743372633 K
Total Energy: -2899480.0511911036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1864 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899527.625641654 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.625641654 kJ/mol
Kinetic Energy: 47.72649327851832 kJ/mol
Temperature: 239.17407268909304 K
Total Energy: -2899479.8991483753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1866 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899522.288343185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.288343185 kJ/mol
Kinetic Energy: 43.31904247403145 kJ/mol
Temperature: 217.08680235615165 K
Total Energy: -2899478.969300711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1868 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899518.889042528 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.889042528 kJ/mol
Kinetic Energy: 39.28757232427597 kJ/mol
Temperature: 196.88370197300404 K
Total Energy: -2899479.6014702036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1870 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899514.8004301903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.8004301903 kJ/mol
Kinetic Energy: 34.29594577848911 kJ/mol
Temperature: 171.86892363318847 K
Total Energy: -2899480.504484412 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1872 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899508.886702603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.886702603 kJ/mol
Kinetic Energy: 29.072605088353157 kJ/mol
Temperature: 145.6929450501406 K
Total Energy: -2899479.814097515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1874 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899504.079960573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.079960573 kJ/mol
Kinetic Energy: 24.234471783041954 kJ/mol
Temperature: 121.44737477345615 K
Total Energy: -2899479.84548879 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1876 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899504.536514033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.536514033 kJ/mol
Kinetic Energy: 24.763252913951874 kJ/mol
Temperature: 124.09728110331832 K
Total Energy: -2899479.773261119 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1878 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899509.543451763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.543451763 kJ/mol
Kinetic Energy: 29.139873534440994 kJ/mol
Temperature: 146.0300506514343 K
Total Energy: -2899480.403578229 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1880 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899513.5213573487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.5213573487 kJ/mol
Kinetic Energy: 32.64518114924431 kJ/mol
Temperature: 163.59636740066745 K
Total Energy: -2899480.8761761994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1882 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899513.36707486 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.36707486 kJ/mol
Kinetic Energy: 32.49077236652374 kJ/mol
Temperature: 162.8225712366223 K
Total Energy: -2899480.8763024933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1884 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899511.838616141 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.838616141 kJ/mol
Kinetic Energy: 30.880258798599243 kJ/mol
Temperature: 154.75172708484968 K
Total Energy: -2899480.9583573425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1886 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899512.291783272 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.291783272 kJ/mol
Kinetic Energy: 31.244267225265503 kJ/mol
Temperature: 156.57590003195588 K
Total Energy: -2899481.0475160466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1888 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899514.8584214034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.8584214034 kJ/mol
Kinetic Energy: 33.516125321388245 kJ/mol
Temperature: 167.96097184627112 K
Total Energy: -2899481.342296082 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1890 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899516.8344000285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.8344000285 kJ/mol
Kinetic Energy: 34.277618795633316 kJ/mol
Temperature: 171.77708074198455 K
Total Energy: -2899482.556781233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1892 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899516.2522832095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.2522832095 kJ/mol
Kinetic Energy: 33.85478134453297 kJ/mol
Temperature: 169.65809507348027 K
Total Energy: -2899482.397501865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1894 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899513.976234682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.976234682 kJ/mol
Kinetic Energy: 31.68820072710514 kJ/mol
Temperature: 158.80060535481493 K
Total Energy: -2899482.288033955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1896 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899513.882649934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.882649934 kJ/mol
Kinetic Energy: 30.80754742026329 kJ/mol
Temperature: 154.3873450552302 K
Total Energy: -2899483.0751025137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1898 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899517.6738142734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6738142734 kJ/mol
Kinetic Energy: 34.103443682193756 kJ/mol
Temperature: 170.90422861351746 K
Total Energy: -2899483.5703705912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1900 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899521.6278652344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6278652344 kJ/mol
Kinetic Energy: 38.01824029535055 kJ/mol
Temperature: 190.52263728758646 K
Total Energy: -2899483.609624939 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1902 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899521.5540543897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5540543897 kJ/mol
Kinetic Energy: 37.475615963339806 kJ/mol
Temperature: 187.803357857819 K
Total Energy: -2899484.0784384264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1904 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899518.7425216315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.7425216315 kJ/mol
Kinetic Energy: 35.182091157883406 kJ/mol
Temperature: 176.30970662027104 K
Total Energy: -2899483.5604304736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1906 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899517.107230271 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.107230271 kJ/mol
Kinetic Energy: 33.86046255752444 kJ/mol
Temperature: 169.68656560956296 K
Total Energy: -2899483.2467677137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1908 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899518.173291197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.173291197 kJ/mol
Kinetic Energy: 34.99975015968084 kJ/mol
Temperature: 175.3959324004934 K
Total Energy: -2899483.1735410374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.2020700139967688 kJ/mol
Step: 1910 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899520.1847437196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.1847437196 kJ/mol
Kinetic Energy: 37.00122766196728 kJ/mol
Temperature: 185.42603293236934 K
Total Energy: -2899483.1835160577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1912 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899520.411777678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.411777678 kJ/mol
Kinetic Energy: 37.271152291446924 kJ/mol
Temperature: 186.77871921868402 K
Total Energy: -2899483.1406253865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1914 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899517.5974325314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.5974325314 kJ/mol
Kinetic Energy: 34.67980017885566 kJ/mol
Temperature: 173.79255166342173 K
Total Energy: -2899482.9176323526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1916 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899514.252525342 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.252525342 kJ/mol
Kinetic Energy: 30.55717220902443 kJ/mol
Temperature: 153.13262770939613 K
Total Energy: -2899483.695353133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1918 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899514.829696815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.829696815 kJ/mol
Kinetic Energy: 31.001928716897964 kJ/mol
Temperature: 155.3614574020015 K
Total Energy: -2899483.827768098 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1920 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899519.3955088025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.3955088025 kJ/mol
Kinetic Energy: 34.41112843155861 kJ/mol
Temperature: 172.44614400588588 K
Total Energy: -2899484.984380371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1922 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899522.7006409364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7006409364 kJ/mol
Kinetic Energy: 37.833061158657074 kJ/mol
Temperature: 189.59464016779881 K
Total Energy: -2899484.8675797777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1924 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899522.3685687133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3685687133 kJ/mol
Kinetic Energy: 36.85115461051464 kJ/mol
Temperature: 184.67396462709198 K
Total Energy: -2899485.517414103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1926 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899521.419655273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.419655273 kJ/mol
Kinetic Energy: 35.53986508399248 kJ/mol
Temperature: 178.10263631468857 K
Total Energy: -2899485.879790189 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1928 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899522.6066549583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6066549583 kJ/mol
Kinetic Energy: 36.52744781970978 kJ/mol
Temperature: 183.05175720736597 K
Total Energy: -2899486.0792071386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1930 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899525.6913113366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6913113366 kJ/mol
Kinetic Energy: 39.996470868587494 kJ/mol
Temperature: 200.43623936511682 K
Total Energy: -2899485.694840468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1932 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899528.279964421 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.279964421 kJ/mol
Kinetic Energy: 43.772070705890656 kJ/mol
Temperature: 219.35708453725783 K
Total Energy: -2899484.507893715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1934 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899527.8116461337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8116461337 kJ/mol
Kinetic Energy: 43.80608627200127 kJ/mol
Temperature: 219.52754838076763 K
Total Energy: -2899484.0055598617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1936 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899524.787876971 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.787876971 kJ/mol
Kinetic Energy: 40.85728853940964 kJ/mol
Temperature: 204.7500963872907 K
Total Energy: -2899483.9305884317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1938 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899523.116599117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.116599117 kJ/mol
Kinetic Energy: 39.0785858631134 kJ/mol
Temperature: 195.83639806233455 K
Total Energy: -2899484.038013254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.0624458294906532 kJ/mol
Step: 1940 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899525.048328515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.048328515 kJ/mol
Kinetic Energy: 40.36756646633148 kJ/mol
Temperature: 202.29592859372755 K
Total Energy: -2899484.680762049 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1942 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899526.7280851575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7280851575 kJ/mol
Kinetic Energy: 41.94079303741455 kJ/mol
Temperature: 210.1799146237256 K
Total Energy: -2899484.78729212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1944 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899524.7847472783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7847472783 kJ/mol
Kinetic Energy: 39.92022156715393 kJ/mol
Temperature: 200.05412757120942 K
Total Energy: -2899484.864525711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1946 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899521.044335778 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.044335778 kJ/mol
Kinetic Energy: 35.74728626012802 kJ/mol
Temperature: 179.14209603716998 K
Total Energy: -2899485.2970495177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1948 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899519.056043955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.056043955 kJ/mol
Kinetic Energy: 33.97534096240997 kJ/mol
Temperature: 170.26226128869357 K
Total Energy: -2899485.0807029926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1950 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899519.666513113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.666513113 kJ/mol
Kinetic Energy: 34.322758436203 kJ/mol
Temperature: 172.003291195197 K
Total Energy: -2899485.3437546766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1952 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899520.704545832 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.704545832 kJ/mol
Kinetic Energy: 35.458425402641296 kJ/mol
Temperature: 177.69451372010374 K
Total Energy: -2899485.246120429 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1954 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899519.7677069986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7677069986 kJ/mol
Kinetic Energy: 34.58129000663757 kJ/mol
Temperature: 173.29888289640783 K
Total Energy: -2899485.186416992 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1956 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899516.7501238184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.7501238184 kJ/mol
Kinetic Energy: 31.25123405456543 kJ/mol
Temperature: 156.61081323891767 K
Total Energy: -2899485.498889764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1958 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899515.20710377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.20710377 kJ/mol
Kinetic Energy: 30.83521105349064 kJ/mol
Temperature: 154.52597715178402 K
Total Energy: -2899484.3718927167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1960 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899517.885943167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.885943167 kJ/mol
Kinetic Energy: 32.99219971895218 kJ/mol
Temperature: 165.33539825993094 K
Total Energy: -2899484.893743448 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1962 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899522.512142866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.512142866 kJ/mol
Kinetic Energy: 37.06618816033006 kJ/mol
Temperature: 185.75157260415435 K
Total Energy: -2899485.4459547056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1964 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899525.143340083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.143340083 kJ/mol
Kinetic Energy: 40.76360021531582 kJ/mol
Temperature: 204.28059157984197 K
Total Energy: -2899484.3797398675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1966 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899525.4789098524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4789098524 kJ/mol
Kinetic Energy: 40.94087463617325 kJ/mol
Temperature: 205.1689754167319 K
Total Energy: -2899484.5380352163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1968 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899525.7450212743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7450212743 kJ/mol
Kinetic Energy: 40.598048746585846 kJ/mol
Temperature: 203.4509555371363 K
Total Energy: -2899485.1469725277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1970 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899527.8219592725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8219592725 kJ/mol
Kinetic Energy: 42.5329547226429 kJ/mol
Temperature: 213.14744297574572 K
Total Energy: -2899485.28900455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1972 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899530.922674944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.922674944 kJ/mol
Kinetic Energy: 44.79373988509178 kJ/mol
Temperature: 224.47702446463651 K
Total Energy: -2899486.128935059 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1974 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899532.0213625194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0213625194 kJ/mol
Kinetic Energy: 46.07840948551893 kJ/mol
Temperature: 230.91495106026866 K
Total Energy: -2899485.942953034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1976 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899528.8378970423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8378970423 kJ/mol
Kinetic Energy: 42.63859996199608 kJ/mol
Temperature: 213.67686804808153 K
Total Energy: -2899486.1992970803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1978 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899522.94893116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.94893116 kJ/mol
Kinetic Energy: 36.55404072999954 kJ/mol
Temperature: 183.18502353853222 K
Total Energy: -2899486.39489043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1980 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899519.208492202 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.208492202 kJ/mol
Kinetic Energy: 32.23562532290816 kJ/mol
Temperature: 161.54394057754584 K
Total Energy: -2899486.9728668793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1982 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899519.3435402648 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.3435402648 kJ/mol
Kinetic Energy: 32.841705948114395 kJ/mol
Temperature: 164.5812215833509 K
Total Energy: -2899486.5018343166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1984 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899519.63885652 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.63885652 kJ/mol
Kinetic Energy: 32.835448294878006 kJ/mol
Temperature: 164.5498623045267 K
Total Energy: -2899486.803408225 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1986 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899517.9032825986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.9032825986 kJ/mol
Kinetic Energy: 31.838496059179306 kJ/mol
Temperature: 159.55378758566863 K
Total Energy: -2899486.0647865394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1988 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899515.967728766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.967728766 kJ/mol
Kinetic Energy: 29.80254238843918 kJ/mol
Temperature: 149.3509149715937 K
Total Energy: -2899486.1651863777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1990 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899516.7012581904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.7012581904 kJ/mol
Kinetic Energy: 30.60120004415512 kJ/mol
Temperature: 153.3532665185045 K
Total Energy: -2899486.1000581463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1992 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899520.1890278035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.1890278035 kJ/mol
Kinetic Energy: 33.90369352698326 kJ/mol
Temperature: 169.9032110473793 K
Total Energy: -2899486.2853342765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1994 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899523.5222660904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5222660904 kJ/mol
Kinetic Energy: 37.14085538685322 kJ/mol
Temperature: 186.12575606992309 K
Total Energy: -2899486.3814107035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1996 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899523.495502569 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.495502569 kJ/mol
Kinetic Energy: 36.75165604054928 kJ/mol
Temperature: 184.17534265487873 K
Total Energy: -2899486.743846528 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1998 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899519.867004827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.867004827 kJ/mol
Kinetic Energy: 32.925136148929596 kJ/mol
Temperature: 164.99931936392306 K
Total Energy: -2899486.941868678 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2000 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899516.583586667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.583586667 kJ/mol
Kinetic Energy: 29.555900746956468 kJ/mol
Temperature: 148.11490784356332 K
Total Energy: -2899487.0276859202 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2002 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899516.6995609277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6995609277 kJ/mol
Kinetic Energy: 29.764712899923325 kJ/mol
Temperature: 149.16133823518274 K
Total Energy: -2899486.934848028 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2004 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899517.8108764547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.8108764547 kJ/mol
Kinetic Energy: 30.582355856895447 kJ/mol
Temperature: 153.25883173598004 K
Total Energy: -2899487.228520598 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2006 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899516.8719733125 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.8719733125 kJ/mol
Kinetic Energy: 30.090679049491882 kJ/mol
Temperature: 150.7948680882169 K
Total Energy: -2899486.781294263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2008 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899515.1284820507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.1284820507 kJ/mol
Kinetic Energy: 28.721856579184532 kJ/mol
Temperature: 143.93522216574743 K
Total Energy: -2899486.4066254715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.2412680875964537 kJ/mol
Step: 2010 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899515.693021614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.693021614 kJ/mol
Kinetic Energy: 29.261577893048525 kJ/mol
Temperature: 146.63995356096314 K
Total Energy: -2899486.431443721 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2012 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899519.6447534584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.6447534584 kJ/mol
Kinetic Energy: 32.761520594358444 kJ/mol
Temperature: 164.17938486101082 K
Total Energy: -2899486.883232864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2014 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899525.154308244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.154308244 kJ/mol
Kinetic Energy: 37.87060883641243 kJ/mol
Temperature: 189.78280465238305 K
Total Energy: -2899487.2836994077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2016 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899528.1616633297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1616633297 kJ/mol
Kinetic Energy: 41.541403502225876 kJ/mol
Temperature: 208.17843462470222 K
Total Energy: -2899486.6202598275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2018 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899526.997206605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.997206605 kJ/mol
Kinetic Energy: 40.365337401628494 kJ/mol
Temperature: 202.28475797450378 K
Total Energy: -2899486.6318692034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2020 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899524.2607825906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2607825906 kJ/mol
Kinetic Energy: 38.35643447190523 kJ/mol
Temperature: 192.21744604075172 K
Total Energy: -2899485.9043481187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2022 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899523.4750475744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4750475744 kJ/mol
Kinetic Energy: 38.09412311017513 kJ/mol
Temperature: 190.90291248951243 K
Total Energy: -2899485.380924464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2024 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899542.4890184626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.4890184626 kJ/mol
Kinetic Energy: 41.81460425257683 kJ/mol
Temperature: 209.54753869320842 K
Total Energy: -2899500.67441421 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2026 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899537.7091101105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.7091101105 kJ/mol
Kinetic Energy: 37.02549943327904 kJ/mol
Temperature: 185.54766722806616 K
Total Energy: -2899500.6836106773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2028 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899532.849339285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.849339285 kJ/mol
Kinetic Energy: 32.18816451728344 kJ/mol
Temperature: 161.3060979581829 K
Total Energy: -2899500.6611747677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2030 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899528.6646801806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6646801806 kJ/mol
Kinetic Energy: 28.220490127801895 kJ/mol
Temperature: 141.4227003387806 K
Total Energy: -2899500.444190053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2032 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899523.9167125258 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9167125258 kJ/mol
Kinetic Energy: 23.591642141342163 kJ/mol
Temperature: 118.22593165268508 K
Total Energy: -2899500.3250703844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2034 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899519.0994896335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0994896335 kJ/mol
Kinetic Energy: 18.412838831543922 kJ/mol
Temperature: 92.2731453871643 K
Total Energy: -2899500.686650802 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2036 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899516.301291584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.301291584 kJ/mol
Kinetic Energy: 15.466907858848572 kJ/mol
Temperature: 77.51005972552353 K
Total Energy: -2899500.834383725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2038 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899516.9138927734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9138927734 kJ/mol
Kinetic Energy: 15.868452467024326 kJ/mol
Temperature: 79.52233954552382 K
Total Energy: -2899501.0454403064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2040 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899520.2137606293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2137606293 kJ/mol
Kinetic Energy: 19.192638367414474 kJ/mol
Temperature: 96.1809923305133 K
Total Energy: -2899501.021122262 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2042 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899523.879281071 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.879281071 kJ/mol
Kinetic Energy: 23.055054754018784 kJ/mol
Temperature: 115.53690545436815 K
Total Energy: -2899500.824226317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2044 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899525.9968717312 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9968717312 kJ/mol
Kinetic Energy: 24.627639681100845 kJ/mol
Temperature: 123.4176759829037 K
Total Energy: -2899501.36923205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2046 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899526.618518567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.618518567 kJ/mol
Kinetic Energy: 24.53757969290018 kJ/mol
Temperature: 122.96635402973645 K
Total Energy: -2899502.0809388743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2048 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899527.17811964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.17811964 kJ/mol
Kinetic Energy: 25.335801411420107 kJ/mol
Temperature: 126.96652094359659 K
Total Energy: -2899501.8423182284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2050 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899527.4426349974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4426349974 kJ/mol
Kinetic Energy: 26.08853679895401 kJ/mol
Temperature: 130.73874001787584 K
Total Energy: -2899501.3540981985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2052 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899526.3141211425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3141211425 kJ/mol
Kinetic Energy: 25.78451084345579 kJ/mol
Temperature: 129.21516011529727 K
Total Energy: -2899500.529610299 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2054 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899524.0005108034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0005108034 kJ/mol
Kinetic Energy: 23.74127307534218 kJ/mol
Temperature: 118.97578435349443 K
Total Energy: -2899500.259237728 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2056 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899522.209595774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.209595774 kJ/mol
Kinetic Energy: 21.26186867058277 kJ/mol
Temperature: 106.55062573417268 K
Total Energy: -2899500.9477271033 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2058 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899522.3259006357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3259006357 kJ/mol
Kinetic Energy: 21.161967620253563 kJ/mol
Temperature: 106.04998679274202 K
Total Energy: -2899501.1639330154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2060 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899524.0403139605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0403139605 kJ/mol
Kinetic Energy: 23.133752837777138 kJ/mol
Temperature: 115.93128894899178 K
Total Energy: -2899500.9065611227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2062 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899525.853374981 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.853374981 kJ/mol
Kinetic Energy: 25.40944154560566 kJ/mol
Temperature: 127.33555729210322 K
Total Energy: -2899500.4439334353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2064 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899526.592382513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.592382513 kJ/mol
Kinetic Energy: 26.379184260964394 kJ/mol
Temperature: 132.195275632175 K
Total Energy: -2899500.213198252 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2066 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899526.416987101 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.416987101 kJ/mol
Kinetic Energy: 26.541856825351715 kJ/mol
Temperature: 133.01048448299593 K
Total Energy: -2899499.8751302757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2068 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899526.6905725505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6905725505 kJ/mol
Kinetic Energy: 26.357678309082985 kJ/mol
Temperature: 132.08750182049948 K
Total Energy: -2899500.3328942414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2070 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899527.081362898 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.081362898 kJ/mol
Kinetic Energy: 26.753609783947468 kJ/mol
Temperature: 134.07165227539494 K
Total Energy: -2899500.327753114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2072 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899526.7197459904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7197459904 kJ/mol
Kinetic Energy: 26.150867119431496 kJ/mol
Temperature: 131.0510989526423 K
Total Energy: -2899500.568878871 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2074 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899525.517461772 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.517461772 kJ/mol
Kinetic Energy: 25.18141108751297 kJ/mol
Temperature: 126.19281728309157 K
Total Energy: -2899500.3360506846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2076 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899524.2368412265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2368412265 kJ/mol
Kinetic Energy: 23.363316781818867 kJ/mol
Temperature: 117.08171378994159 K
Total Energy: -2899500.8735244446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2078 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899523.919952953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.919952953 kJ/mol
Kinetic Energy: 23.589711979031563 kJ/mol
Temperature: 118.21625893740547 K
Total Energy: -2899500.3302409737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2080 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899524.6952597233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6952597233 kJ/mol
Kinetic Energy: 24.499831929802895 kJ/mol
Temperature: 122.77718684784872 K
Total Energy: -2899500.1954277935 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2082 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899525.7574332855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7574332855 kJ/mol
Kinetic Energy: 25.763592034578323 kJ/mol
Temperature: 129.11032868161467 K
Total Energy: -2899499.993841251 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2084 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899526.443111402 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.443111402 kJ/mol
Kinetic Energy: 26.124847292900085 kJ/mol
Temperature: 130.92070454369497 K
Total Energy: -2899500.318264109 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2086 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899526.7673705397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7673705397 kJ/mol
Kinetic Energy: 27.000149473547935 kJ/mol
Temperature: 135.30714848705122 K
Total Energy: -2899499.767221066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2088 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899527.418181962 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.418181962 kJ/mol
Kinetic Energy: 27.678019125014544 kJ/mol
Temperature: 138.7041892951296 K
Total Energy: -2899499.740162837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2090 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899528.7617769297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7617769297 kJ/mol
Kinetic Energy: 28.667146906256676 kJ/mol
Temperature: 143.66105294880367 K
Total Energy: -2899500.0946300235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.3850583522623701 kJ/mol
Step: 2092 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899530.0836672196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0836672196 kJ/mol
Kinetic Energy: 30.003227829933167 kJ/mol
Temperature: 150.35661958289668 K
Total Energy: -2899500.0804393897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2094 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899530.494666306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.494666306 kJ/mol
Kinetic Energy: 30.124762997031212 kJ/mol
Temperature: 150.9656746148714 K
Total Energy: -2899500.369903309 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2096 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899530.1160167474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1160167474 kJ/mol
Kinetic Energy: 29.44557461887598 kJ/mol
Temperature: 147.56202520827225 K
Total Energy: -2899500.6704421286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2098 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899530.139458868 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.139458868 kJ/mol
Kinetic Energy: 29.700601786375046 kJ/mol
Temperature: 148.84005512639678 K
Total Energy: -2899500.438857082 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2100 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899531.1715697036 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1715697036 kJ/mol
Kinetic Energy: 30.88452836871147 kJ/mol
Temperature: 154.77312338703376 K
Total Energy: -2899500.287041335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2102 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899532.655542192 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.655542192 kJ/mol
Kinetic Energy: 31.754256635904312 kJ/mol
Temperature: 159.13163450963845 K
Total Energy: -2899500.901285556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2104 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899533.322034363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.322034363 kJ/mol
Kinetic Energy: 32.057778894901276 kJ/mol
Temperature: 160.65269021369897 K
Total Energy: -2899501.2642554683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2106 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899532.4266680228 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4266680228 kJ/mol
Kinetic Energy: 31.921930894255638 kJ/mol
Temperature: 159.97190859013662 K
Total Energy: -2899500.5047371285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2108 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899530.582052581 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.582052581 kJ/mol
Kinetic Energy: 30.51582944393158 kJ/mol
Temperature: 152.92544472099215 K
Total Energy: -2899500.066223137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2110 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899528.9165634164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9165634164 kJ/mol
Kinetic Energy: 28.69713631272316 kJ/mol
Temperature: 143.81134030472273 K
Total Energy: -2899500.2194271036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2112 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899527.5364957266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5364957266 kJ/mol
Kinetic Energy: 27.129641085863113 kJ/mol
Temperature: 135.95607603586066 K
Total Energy: -2899500.4068546407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2114 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899525.405968211 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.405968211 kJ/mol
Kinetic Energy: 25.405255615711212 kJ/mol
Temperature: 127.31458014016783 K
Total Energy: -2899500.0007125954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2116 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899522.419639012 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.419639012 kJ/mol
Kinetic Energy: 22.319496288895607 kJ/mol
Temperature: 111.85076591803576 K
Total Energy: -2899500.100142723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2118 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899519.8185640285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8185640285 kJ/mol
Kinetic Energy: 20.70711973682046 kJ/mol
Temperature: 103.77058570412957 K
Total Energy: -2899499.1114442917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2120 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899519.2996301744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2996301744 kJ/mol
Kinetic Energy: 20.048714905045927 kJ/mol
Temperature: 100.47108988375321 K
Total Energy: -2899499.2509152694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2122 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899520.7842724165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7842724165 kJ/mol
Kinetic Energy: 21.41655895113945 kJ/mol
Temperature: 107.32583258187151 K
Total Energy: -2899499.3677134654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2124 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899522.6637264946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6637264946 kJ/mol
Kinetic Energy: 23.29260602593422 kJ/mol
Temperature: 116.72735757589584 K
Total Energy: -2899499.3711204687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2126 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899523.485323775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.485323775 kJ/mol
Kinetic Energy: 24.015946567058563 kJ/mol
Temperature: 120.35226884168354 K
Total Energy: -2899499.469377208 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2128 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899523.3351574857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3351574857 kJ/mol
Kinetic Energy: 23.802248269319534 kJ/mol
Temperature: 119.28135227761292 K
Total Energy: -2899499.5329092164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2130 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899523.4922173033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4922173033 kJ/mol
Kinetic Energy: 23.50668938457966 kJ/mol
Temperature: 117.80020381421849 K
Total Energy: -2899499.9855279187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2132 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899524.2887461963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2887461963 kJ/mol
Kinetic Energy: 24.395574927330017 kJ/mol
Temperature: 122.25471871380255 K
Total Energy: -2899499.893171269 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2134 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899524.280648257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.280648257 kJ/mol
Kinetic Energy: 24.87181466817856 kJ/mol
Temperature: 124.64132184700219 K
Total Energy: -2899499.408833589 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2136 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899522.5924419025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5924419025 kJ/mol
Kinetic Energy: 23.889029026031494 kJ/mol
Temperature: 119.71624086020198 K
Total Energy: -2899498.7034128765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2138 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899520.1308359145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.1308359145 kJ/mol
Kinetic Energy: 21.558693915605545 kJ/mol
Temperature: 108.03812036979865 K
Total Energy: -2899498.572141999 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2140 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899518.7886971384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.7886971384 kJ/mol
Kinetic Energy: 20.36004501581192 kJ/mol
Temperature: 102.03127345115065 K
Total Energy: -2899498.4286521226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2142 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899519.217124514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.217124514 kJ/mol
Kinetic Energy: 20.515290044248104 kJ/mol
Temperature: 102.80926033359627 K
Total Energy: -2899498.7018344696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2144 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899520.2395796063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2395796063 kJ/mol
Kinetic Energy: 21.860136310569942 kJ/mol
Temperature: 109.54875315113563 K
Total Energy: -2899498.3794432958 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2146 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899520.562282804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.562282804 kJ/mol
Kinetic Energy: 21.908388271927834 kJ/mol
Temperature: 109.79056052729997 K
Total Energy: -2899498.653894532 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2148 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899520.733620644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.733620644 kJ/mol
Kinetic Energy: 21.626563623547554 kJ/mol
Temperature: 108.37823910355895 K
Total Energy: -2899499.1070570205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2150 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899522.0775424344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0775424344 kJ/mol
Kinetic Energy: 23.098686650395393 kJ/mol
Temperature: 115.75556007654295 K
Total Energy: -2899498.978855784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2152 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899524.630255584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.630255584 kJ/mol
Kinetic Energy: 26.058105126023293 kJ/mol
Temperature: 130.58623631073968 K
Total Energy: -2899498.572150458 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2154 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899526.667893477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.667893477 kJ/mol
Kinetic Energy: 28.14043138921261 kJ/mol
Temperature: 141.02149812911878 K
Total Energy: -2899498.5274620876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2156 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899526.8084906354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8084906354 kJ/mol
Kinetic Energy: 27.844989359378815 kJ/mol
Temperature: 139.54093526633906 K
Total Energy: -2899498.963501276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2158 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899525.552354182 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.552354182 kJ/mol
Kinetic Energy: 27.369160279631615 kJ/mol
Temperature: 137.15639009888034 K
Total Energy: -2899498.1831939025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2160 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899544.081395608 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.081395608 kJ/mol
Kinetic Energy: 55.89215803146362 kJ/mol
Temperature: 280.095061452681 K
Total Energy: -2899488.1892375764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2162 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899540.537132429 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.537132429 kJ/mol
Kinetic Energy: 51.851434499025345 kJ/mol
Temperature: 259.84558914755956 K
Total Energy: -2899488.68569793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2164 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899533.914745689 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.914745689 kJ/mol
Kinetic Energy: 46.46027249097824 kJ/mol
Temperature: 232.82859951736384 K
Total Energy: -2899487.454473198 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2166 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899526.6676153573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6676153573 kJ/mol
Kinetic Energy: 39.36770090460777 kJ/mol
Temperature: 197.28525418395137 K
Total Energy: -2899487.2999144527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2168 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899520.521209227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.521209227 kJ/mol
Kinetic Energy: 32.85557770729065 kJ/mol
Temperature: 164.650737797714 K
Total Energy: -2899487.6656315196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2170 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899515.4646471175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.4646471175 kJ/mol
Kinetic Energy: 27.92311768233776 kJ/mol
Temperature: 139.93246349124786 K
Total Energy: -2899487.541529435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2172 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899510.996124164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.996124164 kJ/mol
Kinetic Energy: 23.243929652497172 kJ/mol
Temperature: 116.48342332305364 K
Total Energy: -2899487.7521945117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2174 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899507.767517922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.767517922 kJ/mol
Kinetic Energy: 20.065563663840294 kJ/mol
Temperature: 100.55552487957593 K
Total Energy: -2899487.701954258 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2176 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899507.516421053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.516421053 kJ/mol
Kinetic Energy: 20.169065803289413 kJ/mol
Temperature: 101.07421013222202 K
Total Energy: -2899487.34735525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2178 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899510.534104854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.534104854 kJ/mol
Kinetic Energy: 22.317884624004364 kJ/mol
Temperature: 111.84268930420204 K
Total Energy: -2899488.21622023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2180 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899514.4314848552 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.4314848552 kJ/mol
Kinetic Energy: 25.606190264225006 kJ/mol
Temperature: 128.32153361460269 K
Total Energy: -2899488.825294591 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2182 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899517.226938978 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.226938978 kJ/mol
Kinetic Energy: 28.55951225757599 kJ/mol
Temperature: 143.12165825376104 K
Total Energy: -2899488.6674267203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2184 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899518.650707399 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.650707399 kJ/mol
Kinetic Energy: 30.703496158123016 kJ/mol
Temperature: 153.8659079576144 K
Total Energy: -2899487.947211241 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2186 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899519.4077090984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4077090984 kJ/mol
Kinetic Energy: 31.327222764492035 kJ/mol
Temperature: 156.9916191180648 K
Total Energy: -2899488.080486334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2188 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899520.464297792 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.464297792 kJ/mol
Kinetic Energy: 32.947106420993805 kJ/mol
Temperature: 165.1094200456769 K
Total Energy: -2899487.517191371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2190 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899521.4078046414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4078046414 kJ/mol
Kinetic Energy: 32.93365278840065 kJ/mol
Temperature: 165.0419992091828 K
Total Energy: -2899488.474151853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2192 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899521.561516992 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.561516992 kJ/mol
Kinetic Energy: 32.31649190187454 kJ/mol
Temperature: 161.94919115656813 K
Total Energy: -2899489.24502509 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2194 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899520.822573794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.822573794 kJ/mol
Kinetic Energy: 30.488789081573486 kJ/mol
Temperature: 152.78993605174148 K
Total Energy: -2899490.3337847125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2196 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899520.4334527683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4334527683 kJ/mol
Kinetic Energy: 30.006874099373817 kJ/mol
Temperature: 150.3748923084278 K
Total Energy: -2899490.426578669 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2198 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899521.5291449656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5291449656 kJ/mol
Kinetic Energy: 31.119737789034843 kJ/mol
Temperature: 155.95183967497235 K
Total Energy: -2899490.4094071765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2200 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899523.08050133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.08050133 kJ/mol
Kinetic Energy: 33.00776103138924 kJ/mol
Temperature: 165.41338141386262 K
Total Energy: -2899490.0727402987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2202 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899523.436138985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.436138985 kJ/mol
Kinetic Energy: 32.949179232120514 kJ/mol
Temperature: 165.1198076238339 K
Total Energy: -2899490.486959753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2204 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899522.30271889 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.30271889 kJ/mol
Kinetic Energy: 31.531986072659492 kJ/mol
Temperature: 158.0177593388831 K
Total Energy: -2899490.7707328172 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2206 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899520.6082877815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6082877815 kJ/mol
Kinetic Energy: 30.104353979229927 kJ/mol
Temperature: 150.86339792174348 K
Total Energy: -2899490.5039338022 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2208 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899519.1199909383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1199909383 kJ/mol
Kinetic Energy: 27.92990253865719 kJ/mol
Temperature: 139.9664647682547 K
Total Energy: -2899491.1900883997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2210 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899518.315535147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.315535147 kJ/mol
Kinetic Energy: 27.7318135201931 kJ/mol
Temperature: 138.97377173663892 K
Total Energy: -2899490.583721627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2212 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899517.595382588 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.595382588 kJ/mol
Kinetic Energy: 27.201110050082207 kJ/mol
Temperature: 136.31423189582293 K
Total Energy: -2899490.394272538 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2214 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899516.5556506407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.5556506407 kJ/mol
Kinetic Energy: 26.341976899653673 kJ/mol
Temperature: 132.0088165917681 K
Total Energy: -2899490.213673741 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2216 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899516.522681137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.522681137 kJ/mol
Kinetic Energy: 26.883341275155544 kJ/mol
Temperature: 134.72178194084495 K
Total Energy: -2899489.639339862 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2218 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899519.281652127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.281652127 kJ/mol
Kinetic Energy: 30.1368927359581 kJ/mol
Temperature: 151.02646095932099 K
Total Energy: -2899489.144759391 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2220 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899524.1504923906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1504923906 kJ/mol
Kinetic Energy: 34.84775024652481 kJ/mol
Temperature: 174.63420792042814 K
Total Energy: -2899489.302742144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2222 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899528.471205743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.471205743 kJ/mol
Kinetic Energy: 39.4662749171257 kJ/mol
Temperature: 197.7792428769323 K
Total Energy: -2899489.004930826 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2224 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899530.4649843792 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4649843792 kJ/mol
Kinetic Energy: 41.54656893014908 kJ/mol
Temperature: 208.20432038224916 K
Total Energy: -2899488.918415449 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2226 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899530.831560802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.831560802 kJ/mol
Kinetic Energy: 41.74653470516205 kJ/mol
Temperature: 209.20641849428057 K
Total Energy: -2899489.085026097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2228 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899530.4919366017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4919366017 kJ/mol
Kinetic Energy: 40.61040025949478 kJ/mol
Temperature: 203.5128532682154 K
Total Energy: -2899489.881536342 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2230 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899529.5780995437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5780995437 kJ/mol
Kinetic Energy: 39.680301666259766 kJ/mol
Temperature: 198.85180542528616 K
Total Energy: -2899489.8977978774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2232 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899527.254735267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.254735267 kJ/mol
Kinetic Energy: 36.611254811286926 kJ/mol
Temperature: 183.4717432176172 K
Total Energy: -2899490.6434804555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2234 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899522.8699556915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8699556915 kJ/mol
Kinetic Energy: 32.46313467621803 kJ/mol
Temperature: 162.68406914908024 K
Total Energy: -2899490.4068210153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2236 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899517.5598634873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.5598634873 kJ/mol
Kinetic Energy: 26.81153890490532 kJ/mol
Temperature: 134.3619552671931 K
Total Energy: -2899490.7483245824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2238 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899513.899768279 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.899768279 kJ/mol
Kinetic Energy: 22.94778124988079 kJ/mol
Temperature: 114.99932058035307 K
Total Energy: -2899490.951987029 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2240 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899512.981287146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.981287146 kJ/mol
Kinetic Energy: 21.258450224995613 kJ/mol
Temperature: 106.53349471328298 K
Total Energy: -2899491.722836921 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2242 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899513.5409783074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.5409783074 kJ/mol
Kinetic Energy: 21.868760466575623 kJ/mol
Temperature: 109.59197179917976 K
Total Energy: -2899491.672217841 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.7078959235821392 kJ/mol
Step: 2244 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899514.243078984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.243078984 kJ/mol
Kinetic Energy: 22.95726591348648 kJ/mol
Temperature: 115.0468515315466 K
Total Energy: -2899491.2858130704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2246 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899515.4742751033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.4742751033 kJ/mol
Kinetic Energy: 24.013267517089844 kJ/mol
Temperature: 120.33884318964124 K
Total Energy: -2899491.461007586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2248 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899517.79751226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.79751226 kJ/mol
Kinetic Energy: 26.137859761714935 kJ/mol
Temperature: 130.98591455491504 K
Total Energy: -2899491.659652498 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2250 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899521.2164696907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2164696907 kJ/mol
Kinetic Energy: 30.147474497556686 kJ/mol
Temperature: 151.07948985048608 K
Total Energy: -2899491.068995193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2252 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899524.4152070764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4152070764 kJ/mol
Kinetic Energy: 33.08807668834925 kJ/mol
Temperature: 165.8158711309203 K
Total Energy: -2899491.327130388 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2254 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899526.2411775114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2411775114 kJ/mol
Kinetic Energy: 34.8126025646925 kJ/mol
Temperature: 174.4580706509171 K
Total Energy: -2899491.4285749467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2256 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899526.857839059 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.857839059 kJ/mol
Kinetic Energy: 35.513120263814926 kJ/mol
Temperature: 177.96860871019072 K
Total Energy: -2899491.3447187953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2258 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899527.6839001845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6839001845 kJ/mol
Kinetic Energy: 35.67784767597914 kJ/mol
Temperature: 178.79411511856918 K
Total Energy: -2899492.0060525085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2260 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899529.265318041 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.265318041 kJ/mol
Kinetic Energy: 37.001087330281734 kJ/mol
Temperature: 185.42532968143985 K
Total Energy: -2899492.264230711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2262 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899530.8216431425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8216431425 kJ/mol
Kinetic Energy: 38.36644057929516 kJ/mol
Temperature: 192.2675901282766 K
Total Energy: -2899492.455202563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2264 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899531.565349539 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.565349539 kJ/mol
Kinetic Energy: 38.76039242744446 kJ/mol
Temperature: 194.24181998454122 K
Total Energy: -2899492.8049571114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2266 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899531.7633134956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7633134956 kJ/mol
Kinetic Energy: 39.53389185667038 kJ/mol
Temperature: 198.11809490025814 K
Total Energy: -2899492.229421639 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2268 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899531.5633006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5633006 kJ/mol
Kinetic Energy: 39.02989116311073 kJ/mol
Temperature: 195.59237196869205 K
Total Energy: -2899492.5334094367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2270 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899531.0556313526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0556313526 kJ/mol
Kinetic Energy: 38.80313044786453 kJ/mol
Temperature: 194.45599508311565 K
Total Energy: -2899492.2525009047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2272 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899530.081850532 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.081850532 kJ/mol
Kinetic Energy: 37.523149728775024 kJ/mol
Temperature: 188.04156610419162 K
Total Energy: -2899492.558700803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2274 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899528.0360532734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0360532734 kJ/mol
Kinetic Energy: 35.80767858028412 kJ/mol
Temperature: 179.44474297765615 K
Total Energy: -2899492.228374693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2276 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899524.766393571 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.766393571 kJ/mol
Kinetic Energy: 33.09038442373276 kJ/mol
Temperature: 165.82743599631155 K
Total Energy: -2899491.6760091474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2278 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899521.089441862 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.089441862 kJ/mol
Kinetic Energy: 29.036150246858597 kJ/mol
Temperature: 145.51025714850476 K
Total Energy: -2899492.053291615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2280 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899518.4150035544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4150035544 kJ/mol
Kinetic Energy: 26.611154854297638 kJ/mol
Temperature: 133.35776103054366 K
Total Energy: -2899491.8038487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 3.5278427308058045 kJ/mol
Step: 2282 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899517.0092973225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.0092973225 kJ/mol
Kinetic Energy: 24.591289222240448 kJ/mol
Temperature: 123.23551117898604 K
Total Energy: -2899492.4180081002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2284 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899516.6070832894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6070832894 kJ/mol
Kinetic Energy: 23.792147673666477 kJ/mol
Temperature: 119.23073467650761 K
Total Energy: -2899492.8149356158 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2286 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899516.637178248 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.637178248 kJ/mol
Kinetic Energy: 23.534328937530518 kJ/mol
Temperature: 117.93871523612381 K
Total Energy: -2899493.1028493103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2288 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899517.5647797203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.5647797203 kJ/mol
Kinetic Energy: 24.415865167975426 kJ/mol
Temperature: 122.35640017325284 K
Total Energy: -2899493.1489145523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2290 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899519.46268644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.46268644 kJ/mol
Kinetic Energy: 25.983622789382935 kJ/mol
Temperature: 130.2129793925388 K
Total Energy: -2899493.4790636506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2292 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899522.1894338476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1894338476 kJ/mol
Kinetic Energy: 29.050762563943863 kJ/mol
Temperature: 145.58348455635792 K
Total Energy: -2899493.1386712836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2294 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899524.9466634803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9466634803 kJ/mol
Kinetic Energy: 32.36226835846901 kJ/mol
Temperature: 162.17859291657348 K
Total Energy: -2899492.584395122 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2296 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899526.868093126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.868093126 kJ/mol
Kinetic Energy: 34.60513912141323 kJ/mol
Temperature: 173.41839911306417 K
Total Energy: -2899492.2629540046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2298 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899527.684413147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.684413147 kJ/mol
Kinetic Energy: 36.49778285622597 kJ/mol
Temperature: 182.90309574818036 K
Total Energy: -2899491.186630291 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2300 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899527.9427536507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9427536507 kJ/mol
Kinetic Energy: 35.9172642827034 kJ/mol
Temperature: 179.9939150821969 K
Total Energy: -2899492.025489368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2302 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899527.637874538 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.637874538 kJ/mol
Kinetic Energy: 35.860739946365356 kJ/mol
Temperature: 179.71065195517176 K
Total Energy: -2899491.7771345917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2304 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899526.4240280273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4240280273 kJ/mol
Kinetic Energy: 34.743774235248566 kJ/mol
Temperature: 174.11314793108886 K
Total Energy: -2899491.680253792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2306 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899524.1165611395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1165611395 kJ/mol
Kinetic Energy: 32.51284599304199 kJ/mol
Temperature: 162.9331898635258 K
Total Energy: -2899491.6037151464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2308 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899521.19864764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.19864764 kJ/mol
Kinetic Energy: 29.667159900069237 kJ/mol
Temperature: 148.67246619210215 K
Total Energy: -2899491.53148774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2310 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899519.211877636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.211877636 kJ/mol
Kinetic Energy: 27.823973044753075 kJ/mol
Temperature: 139.43561519740751 K
Total Energy: -2899491.3879045914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2312 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899518.8718576455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8718576455 kJ/mol
Kinetic Energy: 27.809324473142624 kJ/mol
Temperature: 139.36220610550748 K
Total Energy: -2899491.0625331723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2314 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899519.973345811 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.973345811 kJ/mol
Kinetic Energy: 29.57614839076996 kJ/mol
Temperature: 148.2163758354598 K
Total Energy: -2899490.3971974202 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2316 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899521.1985833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1985833 kJ/mol
Kinetic Energy: 30.74482935667038 kJ/mol
Temperature: 154.0730430047286 K
Total Energy: -2899490.4537539436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2318 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899521.849280168 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.849280168 kJ/mol
Kinetic Energy: 30.60654366016388 kJ/mol
Temperature: 153.38004523858024 K
Total Energy: -2899491.2427365077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2320 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899522.5885481867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5885481867 kJ/mol
Kinetic Energy: 31.37906764447689 kJ/mol
Temperature: 157.25143186026006 K
Total Energy: -2899491.209480542 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2322 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899524.1371288258 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1371288258 kJ/mol
Kinetic Energy: 33.38683594763279 kJ/mol
Temperature: 167.31305778528915 K
Total Energy: -2899490.750292878 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2324 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899525.561119853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.561119853 kJ/mol
Kinetic Energy: 35.40652449801564 kJ/mol
Temperature: 177.43442021892977 K
Total Energy: -2899490.154595355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2326 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899526.14195481 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.14195481 kJ/mol
Kinetic Energy: 35.580209478735924 kJ/mol
Temperature: 178.3048161217122 K
Total Energy: -2899490.561745331 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2328 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 32.10429400205612 kJ/mol
Temperature: 160.8857936088064 K
Total Energy: -2899511.888533602 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2330 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899541.7998560113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.7998560113 kJ/mol
Kinetic Energy: 28.497061893343925 kJ/mol
Temperature: 142.80869773794996 K
Total Energy: -2899513.302794118 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2332 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899538.02040128 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.02040128 kJ/mol
Kinetic Energy: 24.40552881360054 kJ/mol
Temperature: 122.30460110311851 K
Total Energy: -2899513.6148724663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2334 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899535.1313018 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1313018 kJ/mol
Kinetic Energy: 20.98135018348694 kJ/mol
Temperature: 105.14484993933775 K
Total Energy: -2899514.1499516163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2336 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899533.306649165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.306649165 kJ/mol
Kinetic Energy: 19.709848795086145 kJ/mol
Temperature: 98.77291383837695 K
Total Energy: -2899513.59680037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2338 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899531.63093267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.63093267 kJ/mol
Kinetic Energy: 18.267083264887333 kJ/mol
Temperature: 91.54271350123202 K
Total Energy: -2899513.363849405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2340 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899529.4668539627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4668539627 kJ/mol
Kinetic Energy: 16.004537850618362 kJ/mol
Temperature: 80.20431077767996 K
Total Energy: -2899513.462316112 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2342 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899527.8211373575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8211373575 kJ/mol
Kinetic Energy: 13.873284712433815 kJ/mol
Temperature: 69.5238593559443 K
Total Energy: -2899513.947852645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2344 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899527.869696262 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.869696262 kJ/mol
Kinetic Energy: 13.785431265830994 kJ/mol
Temperature: 69.08359515088006 K
Total Energy: -2899514.084264996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2346 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899529.4002154074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4002154074 kJ/mol
Kinetic Energy: 15.794750478118658 kJ/mol
Temperature: 79.15299322148141 K
Total Energy: -2899513.6054649292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2348 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899530.5742784557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5742784557 kJ/mol
Kinetic Energy: 16.33653037250042 kJ/mol
Temperature: 81.86804088031866 K
Total Energy: -2899514.237748083 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2350 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899530.1505277054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1505277054 kJ/mol
Kinetic Energy: 15.880354791879654 kJ/mol
Temperature: 79.58198623889189 K
Total Energy: -2899514.2701729136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2352 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899528.719602213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.719602213 kJ/mol
Kinetic Energy: 14.400049835443497 kJ/mol
Temperature: 72.16366276839203 K
Total Energy: -2899514.3195523773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2354 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899527.9852012936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9852012936 kJ/mol
Kinetic Energy: 14.004232943058014 kJ/mol
Temperature: 70.18008652618806 K
Total Energy: -2899513.9809683505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2356 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899528.408566417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.408566417 kJ/mol
Kinetic Energy: 14.688064130023122 kJ/mol
Temperature: 73.60700266401957 K
Total Energy: -2899513.720502287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2358 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899529.069734838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.069734838 kJ/mol
Kinetic Energy: 16.081144511699677 kJ/mol
Temperature: 80.5882134251887 K
Total Energy: -2899512.988590326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2360 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899528.9706015442 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9706015442 kJ/mol
Kinetic Energy: 15.898904889822006 kJ/mol
Temperature: 79.67494723746688 K
Total Energy: -2899513.0716966544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2362 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899528.86169109 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.86169109 kJ/mol
Kinetic Energy: 16.07577083259821 kJ/mol
Temperature: 80.56128404848964 K
Total Energy: -2899512.785920257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2364 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899529.658136266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.658136266 kJ/mol
Kinetic Energy: 16.417252622544765 kJ/mol
Temperature: 82.27256817686788 K
Total Energy: -2899513.2408836433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2366 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899531.8278130866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8278130866 kJ/mol
Kinetic Energy: 18.694199711084366 kJ/mol
Temperature: 93.68314270379855 K
Total Energy: -2899513.1336133755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2368 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899534.124745482 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.124745482 kJ/mol
Kinetic Energy: 20.677840307354927 kJ/mol
Temperature: 103.6238562901243 K
Total Energy: -2899513.4469051748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2370 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899534.615530909 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.615530909 kJ/mol
Kinetic Energy: 21.646724864840508 kJ/mol
Temperature: 108.47927410234597 K
Total Energy: -2899512.968806044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2372 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899533.334203983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.334203983 kJ/mol
Kinetic Energy: 20.01084670983255 kJ/mol
Temperature: 100.2813191746061 K
Total Energy: -2899513.3233572734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2374 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899531.947379919 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.947379919 kJ/mol
Kinetic Energy: 19.118750847876072 kJ/mol
Temperature: 95.8107162478821 K
Total Energy: -2899512.828629071 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2376 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899531.6845497037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6845497037 kJ/mol
Kinetic Energy: 18.51629128679633 kJ/mol
Temperature: 92.79158165500428 K
Total Energy: -2899513.168258417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2378 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899532.1747625573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1747625573 kJ/mol
Kinetic Energy: 18.773131757974625 kJ/mol
Temperature: 94.07869866912498 K
Total Energy: -2899513.4016307993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2380 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899532.3744799644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3744799644 kJ/mol
Kinetic Energy: 18.82357159256935 kJ/mol
Temperature: 94.33147023973636 K
Total Energy: -2899513.550908372 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2382 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899531.895504983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.895504983 kJ/mol
Kinetic Energy: 18.620726823806763 kJ/mol
Temperature: 93.3149444877708 K
Total Energy: -2899513.2747781593 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2384 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899531.735036993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.735036993 kJ/mol
Kinetic Energy: 18.940625250339508 kJ/mol
Temperature: 94.91806686833561 K
Total Energy: -2899512.7944117426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2386 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899533.333605743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.333605743 kJ/mol
Kinetic Energy: 20.946859791874886 kJ/mol
Temperature: 104.97200657994077 K
Total Energy: -2899512.386745951 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2388 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899536.523979191 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.523979191 kJ/mol
Kinetic Energy: 24.7823523581028 kJ/mol
Temperature: 124.1929950669866 K
Total Energy: -2899511.741626833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2390 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899539.153293518 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.153293518 kJ/mol
Kinetic Energy: 27.24749666452408 kJ/mol
Temperature: 136.54669136921387 K
Total Energy: -2899511.9057968534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2392 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899539.4221841823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4221841823 kJ/mol
Kinetic Energy: 27.639618456363678 kJ/mol
Temperature: 138.51175017621898 K
Total Energy: -2899511.782565726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2394 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899538.342789896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.342789896 kJ/mol
Kinetic Energy: 26.477792736142874 kJ/mol
Temperature: 132.68943702954533 K
Total Energy: -2899511.8649971597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2396 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899537.5740295104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5740295104 kJ/mol
Kinetic Energy: 26.728951059281826 kJ/mol
Temperature: 133.948078821733 K
Total Energy: -2899510.845078451 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2398 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899537.3280428266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3280428266 kJ/mol
Kinetic Energy: 26.36716441065073 kJ/mol
Temperature: 132.13503997782144 K
Total Energy: -2899510.960878416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2400 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899536.732392963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.732392963 kJ/mol
Kinetic Energy: 26.209861857816577 kJ/mol
Temperature: 131.34674212433825 K
Total Energy: -2899510.522531105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2402 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899534.6305120173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6305120173 kJ/mol
Kinetic Energy: 24.088178670033813 kJ/mol
Temperature: 120.71424905562195 K
Total Energy: -2899510.5423333473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2404 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899531.6052017114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6052017114 kJ/mol
Kinetic Energy: 21.411548599600792 kJ/mol
Temperature: 107.30072396607373 K
Total Energy: -2899510.193653112 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2406 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899529.5483117485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5483117485 kJ/mol
Kinetic Energy: 20.003831788897514 kJ/mol
Temperature: 100.2461649637188 K
Total Energy: -2899509.5444799596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2408 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899529.907797057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.907797057 kJ/mol
Kinetic Energy: 19.79627926647663 kJ/mol
Temperature: 99.2060470192764 K
Total Energy: -2899510.1115177907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2410 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899531.299396507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.299396507 kJ/mol
Kinetic Energy: 20.750253170728683 kJ/mol
Temperature: 103.98674235734715 K
Total Energy: -2899510.5491433362 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2412 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899531.6298779435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6298779435 kJ/mol
Kinetic Energy: 20.250106662511826 kJ/mol
Temperature: 101.48033409027892 K
Total Energy: -2899511.379771281 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2414 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899531.200802462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.200802462 kJ/mol
Kinetic Energy: 19.995866000652313 kJ/mol
Temperature: 100.20624562571788 K
Total Energy: -2899511.2049364615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2416 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899531.368338044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.368338044 kJ/mol
Kinetic Energy: 20.579928994178772 kJ/mol
Temperature: 103.13318861424837 K
Total Energy: -2899510.7884090496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2418 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899532.550995558 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.550995558 kJ/mol
Kinetic Energy: 21.474168717861176 kJ/mol
Temperature: 107.61453517841667 K
Total Energy: -2899511.07682684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2420 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899533.6723115547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6723115547 kJ/mol
Kinetic Energy: 22.46609076857567 kJ/mol
Temperature: 112.58540188917677 K
Total Energy: -2899511.206220786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2422 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899532.9882690962 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9882690962 kJ/mol
Kinetic Energy: 22.189222753047943 kJ/mol
Temperature: 111.19791987819654 K
Total Energy: -2899510.799046343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2424 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899530.704265094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.704265094 kJ/mol
Kinetic Energy: 20.811811715364456 kJ/mol
Temperature: 104.29523365469495 K
Total Energy: -2899509.8924533785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2426 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899528.6372466637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6372466637 kJ/mol
Kinetic Energy: 19.38194252550602 kJ/mol
Temperature: 97.12966136855708 K
Total Energy: -2899509.255304138 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2428 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899528.665629597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.665629597 kJ/mol
Kinetic Energy: 19.880314350128174 kJ/mol
Temperature: 99.62717607831738 K
Total Energy: -2899508.785315247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2430 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899530.041181679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.041181679 kJ/mol
Kinetic Energy: 21.230063997209072 kJ/mol
Temperature: 106.39124144383854 K
Total Energy: -2899508.8111176817 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2432 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899530.5616732645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5616732645 kJ/mol
Kinetic Energy: 22.41684164106846 kJ/mol
Temperature: 112.33859736629795 K
Total Energy: -2899508.1448316234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2434 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899529.762879648 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.762879648 kJ/mol
Kinetic Energy: 21.777914822101593 kJ/mol
Temperature: 109.13671264891869 K
Total Energy: -2899507.9849648257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2436 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899529.608505478 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.608505478 kJ/mol
Kinetic Energy: 22.501153007149696 kJ/mol
Temperature: 112.76111097277544 K
Total Energy: -2899507.107352471 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2438 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899531.60026592 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.60026592 kJ/mol
Kinetic Energy: 24.61710438132286 kJ/mol
Temperature: 123.36487992809623 K
Total Energy: -2899506.983161539 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2440 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899534.1185156605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1185156605 kJ/mol
Kinetic Energy: 27.31627082079649 kJ/mol
Temperature: 136.89134260842053 K
Total Energy: -2899506.8022448397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2442 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899534.9260718 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9260718 kJ/mol
Kinetic Energy: 28.747502349317074 kJ/mol
Temperature: 144.06374204786098 K
Total Energy: -2899506.1785694505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2444 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899532.976418398 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.976418398 kJ/mol
Kinetic Energy: 26.611704915761948 kJ/mol
Temperature: 133.36051758003245 K
Total Energy: -2899506.364713482 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2446 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899530.491841918 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.491841918 kJ/mol
Kinetic Energy: 23.286711864173412 kJ/mol
Temperature: 116.69781987939687 K
Total Energy: -2899507.2051300537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2448 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899529.9531644657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9531644657 kJ/mol
Kinetic Energy: 23.247900545597076 kJ/mol
Temperature: 116.50332285075149 K
Total Energy: -2899506.70526392 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2450 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899531.0261958186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0261958186 kJ/mol
Kinetic Energy: 24.99953866004944 kJ/mol
Temperature: 125.28139123440923 K
Total Energy: -2899506.0266571585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2452 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899531.0538010737 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0538010737 kJ/mol
Kinetic Energy: 25.10689602792263 kJ/mol
Temperature: 125.8193963787966 K
Total Energy: -2899505.946905046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2454 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899529.103879795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.103879795 kJ/mol
Kinetic Energy: 23.782450407743454 kJ/mol
Temperature: 119.18213830108938 K
Total Energy: -2899505.321429387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2456 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899527.602994425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.602994425 kJ/mol
Kinetic Energy: 22.795331075787544 kJ/mol
Temperature: 114.23533968598356 K
Total Energy: -2899504.8076633494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2458 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899528.6137752514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6137752514 kJ/mol
Kinetic Energy: 24.09178313612938 kJ/mol
Temperature: 120.73231229003801 K
Total Energy: -2899504.5219921153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2460 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899531.0816928903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0816928903 kJ/mol
Kinetic Energy: 25.45671585202217 kJ/mol
Temperature: 127.57246529900843 K
Total Energy: -2899505.6249770382 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2462 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899532.4311314244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4311314244 kJ/mol
Kinetic Energy: 27.242627173662186 kJ/mol
Temperature: 136.52228865530478 K
Total Energy: -2899505.1885042507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2464 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899531.3813648224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3813648224 kJ/mol
Kinetic Energy: 26.5000521838665 kJ/mol
Temperature: 132.8009868711983 K
Total Energy: -2899504.8813126385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2466 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899529.464639002 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.464639002 kJ/mol
Kinetic Energy: 24.19498574733734 kJ/mol
Temperature: 121.24949650239387 K
Total Energy: -2899505.2696532547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2468 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899528.720184146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.720184146 kJ/mol
Kinetic Energy: 23.90095467865467 kJ/mol
Temperature: 119.77600445713577 K
Total Energy: -2899504.8192294673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2470 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899529.2211793517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2211793517 kJ/mol
Kinetic Energy: 24.300544515252113 kJ/mol
Temperature: 121.77848823624879 K
Total Energy: -2899504.9206348364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2472 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899528.8924348196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8924348196 kJ/mol
Kinetic Energy: 23.45646484196186 kJ/mol
Temperature: 117.54851114665239 K
Total Energy: -2899505.4359699776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2474 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899525.995078261 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.995078261 kJ/mol
Kinetic Energy: 20.751853361725807 kJ/mol
Temperature: 103.99476147150308 K
Total Energy: -2899505.2432248993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2476 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899522.48357446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.48357446 kJ/mol
Kinetic Energy: 17.405628696084023 kJ/mol
Temperature: 87.22566476155325 K
Total Energy: -2899505.0779457637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2478 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899521.453031306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.453031306 kJ/mol
Kinetic Energy: 16.69977456331253 kJ/mol
Temperature: 83.68838397550874 K
Total Energy: -2899504.753256743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2480 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899523.749662014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.749662014 kJ/mol
Kinetic Energy: 19.20777690410614 kJ/mol
Temperature: 96.25685680800528 K
Total Energy: -2899504.54188511 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2482 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899526.5006488897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5006488897 kJ/mol
Kinetic Energy: 22.304938793182373 kJ/mol
Temperature: 111.77781323916264 K
Total Energy: -2899504.1957100965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2484 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899527.17336683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.17336683 kJ/mol
Kinetic Energy: 23.694448247551918 kJ/mol
Temperature: 118.74112884046092 K
Total Energy: -2899503.4789185827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2486 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899526.470254867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.470254867 kJ/mol
Kinetic Energy: 22.80593052506447 kJ/mol
Temperature: 114.28845721626237 K
Total Energy: -2899503.664324342 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2488 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899527.1691962685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1691962685 kJ/mol
Kinetic Energy: 23.853160083293915 kJ/mol
Temperature: 119.53648910120442 K
Total Energy: -2899503.3160361852 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2490 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899530.009531124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.009531124 kJ/mol
Kinetic Energy: 26.490056827664375 kJ/mol
Temperature: 132.75089666161827 K
Total Energy: -2899503.5194742964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2492 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899532.2199639673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2199639673 kJ/mol
Kinetic Energy: 28.513356745243073 kJ/mol
Temperature: 142.8903569134909 K
Total Energy: -2899503.706607222 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2494 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899531.1158945756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1158945756 kJ/mol
Kinetic Energy: 26.28851703554392 kJ/mol
Temperature: 131.74091060190375 K
Total Energy: -2899504.82737754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2496 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899527.869374085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.869374085 kJ/mol
Kinetic Energy: 22.86378027498722 kJ/mol
Temperature: 114.57836245217247 K
Total Energy: -2899505.00559381 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2498 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899526.248606855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.248606855 kJ/mol
Kinetic Energy: 21.275381058454514 kJ/mol
Temperature: 106.61834101382206 K
Total Energy: -2899504.9732257966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2500 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899528.092782569 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.092782569 kJ/mol
Kinetic Energy: 23.03338932991028 kJ/mol
Temperature: 115.4283324718461 K
Total Energy: -2899505.059393239 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2502 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899530.951253409 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.951253409 kJ/mol
Kinetic Energy: 25.405713483691216 kJ/mol
Temperature: 127.31687467601174 K
Total Energy: -2899505.5455399253 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2504 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899532.260259924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.260259924 kJ/mol
Kinetic Energy: 26.558322966098785 kJ/mol
Temperature: 133.09300204658408 K
Total Energy: -2899505.701936958 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2506 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899532.0009629475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0009629475 kJ/mol
Kinetic Energy: 26.80040894448757 kJ/mol
Temperature: 134.30617916090247 K
Total Energy: -2899505.200554003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2508 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899532.3396122227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3396122227 kJ/mol
Kinetic Energy: 27.142060093581676 kJ/mol
Temperature: 136.01831200692754 K
Total Energy: -2899505.197552129 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2510 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899534.5314501557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5314501557 kJ/mol
Kinetic Energy: 29.426831781864166 kJ/mol
Temperature: 147.46809832712256 K
Total Energy: -2899505.104618374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2512 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899537.003761511 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.003761511 kJ/mol
Kinetic Energy: 32.12562485784292 kJ/mol
Temperature: 160.99268995299622 K
Total Energy: -2899504.878136653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2514 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899536.9663102445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9663102445 kJ/mol
Kinetic Energy: 31.783719435334206 kJ/mol
Temperature: 159.27928285437113 K
Total Energy: -2899505.182590809 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2516 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899533.7669228725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7669228725 kJ/mol
Kinetic Energy: 28.92393808811903 kJ/mol
Temperature: 144.94792295700327 K
Total Energy: -2899504.8429847844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2518 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899530.030282194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.030282194 kJ/mol
Kinetic Energy: 25.594151824712753 kJ/mol
Temperature: 128.2612048033036 K
Total Energy: -2899504.436130369 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2520 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899528.482127749 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.482127749 kJ/mol
Kinetic Energy: 24.283054500818253 kJ/mol
Temperature: 121.6908396851783 K
Total Energy: -2899504.199073248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2522 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899528.664763722 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.664763722 kJ/mol
Kinetic Energy: 24.12345814704895 kJ/mol
Temperature: 120.89104679667554 K
Total Energy: -2899504.541305575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2524 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899528.072756801 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.072756801 kJ/mol
Kinetic Energy: 23.744342237710953 kJ/mol
Temperature: 118.99116499458198 K
Total Energy: -2899504.328414563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2526 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899525.922984244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.922984244 kJ/mol
Kinetic Energy: 21.231896944344044 kJ/mol
Temperature: 106.40042698002986 K
Total Energy: -2899504.6910872995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2528 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899524.1657710015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1657710015 kJ/mol
Kinetic Energy: 19.818014841526747 kJ/mol
Temperature: 99.31497155258828 K
Total Energy: -2899504.34775616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2530 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899524.8752062 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8752062 kJ/mol
Kinetic Energy: 21.080342277884483 kJ/mol
Temperature: 105.64093378616293 K
Total Energy: -2899503.794863922 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2532 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899527.651940108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.651940108 kJ/mol
Kinetic Energy: 23.371317520737648 kJ/mol
Temperature: 117.12180827793507 K
Total Energy: -2899504.280622587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2534 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899529.285316476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.285316476 kJ/mol
Kinetic Energy: 25.336737290024757 kJ/mol
Temperature: 126.9712109570889 K
Total Energy: -2899503.948579186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2536 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899528.322585479 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.322585479 kJ/mol
Kinetic Energy: 25.10913822054863 kJ/mol
Temperature: 125.83063278661278 K
Total Energy: -2899503.2134472583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2538 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899526.7449621414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7449621414 kJ/mol
Kinetic Energy: 23.112695813179016 kJ/mol
Temperature: 115.82576486821641 K
Total Energy: -2899503.632266328 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2540 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899527.5089908335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5089908335 kJ/mol
Kinetic Energy: 24.09909749031067 kJ/mol
Temperature: 120.76896706516303 K
Total Energy: -2899503.409893343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2542 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899530.555902246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.555902246 kJ/mol
Kinetic Energy: 27.14015880227089 kJ/mol
Temperature: 136.00878397427877 K
Total Energy: -2899503.4157434436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2544 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899532.8550379816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8550379816 kJ/mol
Kinetic Energy: 28.98224139213562 kJ/mol
Temperature: 145.2401011103719 K
Total Energy: -2899503.8727965895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2546 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899532.574542353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.574542353 kJ/mol
Kinetic Energy: 29.067316442728043 kJ/mol
Temperature: 145.66644180579397 K
Total Energy: -2899503.50722591 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2548 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899531.7214646367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7214646367 kJ/mol
Kinetic Energy: 27.969681441783905 kJ/mol
Temperature: 140.16581069992412 K
Total Energy: -2899503.751783195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2550 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899533.045918314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.045918314 kJ/mol
Kinetic Energy: 29.2891361489892 kJ/mol
Temperature: 146.77805757524877 K
Total Energy: -2899503.756782165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2552 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899535.9555414016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9555414016 kJ/mol
Kinetic Energy: 32.536288753151894 kJ/mol
Temperature: 163.0506696954891 K
Total Energy: -2899503.4192526485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2554 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899537.3363941857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3363941857 kJ/mol
Kinetic Energy: 34.39972182363272 kJ/mol
Temperature: 172.38898152262354 K
Total Energy: -2899502.936672362 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2556 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899535.261710893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.261710893 kJ/mol
Kinetic Energy: 31.59930944442749 kJ/mol
Temperature: 158.3551401918812 K
Total Energy: -2899503.6624014485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2558 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899531.0839062394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0839062394 kJ/mol
Kinetic Energy: 27.394633650779724 kJ/mol
Temperature: 137.2840460296662 K
Total Energy: -2899503.6892725886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2560 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899528.303679557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.303679557 kJ/mol
Kinetic Energy: 24.071475565433502 kJ/mol
Temperature: 120.63054398367177 K
Total Energy: -2899504.2322039916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2562 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899528.2742674043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2742674043 kJ/mol
Kinetic Energy: 24.172309815883636 kJ/mol
Temperature: 121.13585951578034 K
Total Energy: -2899504.1019575885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2564 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899528.373297701 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.373297701 kJ/mol
Kinetic Energy: 23.41552323102951 kJ/mol
Temperature: 117.34333848139919 K
Total Energy: -2899504.95777447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2566 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899526.5304258373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5304258373 kJ/mol
Kinetic Energy: 20.77129238843918 kJ/mol
Temperature: 104.09217720160957 K
Total Energy: -2899505.759133449 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2568 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899524.1499254503 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1499254503 kJ/mol
Kinetic Energy: 17.628041827119887 kJ/mol
Temperature: 88.34025438914117 K
Total Energy: -2899506.521883623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2570 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899524.5019447682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5019447682 kJ/mol
Kinetic Energy: 17.99606677889824 kJ/mol
Temperature: 90.184555541844 K
Total Energy: -2899506.5058779893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2572 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899528.0484579448 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0484579448 kJ/mol
Kinetic Energy: 21.392553351819515 kJ/mol
Temperature: 107.2055321666873 K
Total Energy: -2899506.655904593 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2574 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899531.7633681176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7633681176 kJ/mol
Kinetic Energy: 25.990411549806595 kJ/mol
Temperature: 130.2470002343711 K
Total Energy: -2899505.772956568 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2576 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899533.039192874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.039192874 kJ/mol
Kinetic Energy: 27.011864721775055 kJ/mol
Temperature: 135.36585767430898 K
Total Energy: -2899506.027328152 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2578 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899532.4218117953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4218117953 kJ/mol
Kinetic Energy: 26.345971040427685 kJ/mol
Temperature: 132.02883262165403 K
Total Energy: -2899506.075840755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2580 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899532.3191353027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3191353027 kJ/mol
Kinetic Energy: 26.17752094566822 kJ/mol
Temperature: 131.18467055482523 K
Total Energy: -2899506.141614357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2582 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899533.410768614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.410768614 kJ/mol
Kinetic Energy: 27.06693783774972 kJ/mol
Temperature: 135.64184823088456 K
Total Energy: -2899506.3438307764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2584 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899533.956039328 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.956039328 kJ/mol
Kinetic Energy: 27.208758000284433 kJ/mol
Temperature: 136.35255843674256 K
Total Energy: -2899506.747281328 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2586 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899532.3053682023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3053682023 kJ/mol
Kinetic Energy: 25.193702146410942 kJ/mol
Temperature: 126.25441205807607 K
Total Energy: -2899507.111666056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2588 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899529.553137643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.553137643 kJ/mol
Kinetic Energy: 22.461302794516087 kJ/mol
Temperature: 112.56140768434221 K
Total Energy: -2899507.0918348483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2590 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899528.3992331894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3992331894 kJ/mol
Kinetic Energy: 21.210243098437786 kJ/mol
Temperature: 106.29191201990994 K
Total Energy: -2899507.188990091 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2592 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899529.4786823615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4786823615 kJ/mol
Kinetic Energy: 22.01251369714737 kJ/mol
Temperature: 110.31236928192409 K
Total Energy: -2899507.4661686644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2594 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899531.3044510083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3044510083 kJ/mol
Kinetic Energy: 23.826510906219482 kJ/mol
Temperature: 119.40294079759222 K
Total Energy: -2899507.477940102 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2596 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899532.491794887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.491794887 kJ/mol
Kinetic Energy: 25.263326942920685 kJ/mol
Temperature: 126.60332615164262 K
Total Energy: -2899507.228467944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2598 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899532.951685454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.951685454 kJ/mol
Kinetic Energy: 25.668882235884666 kJ/mol
Temperature: 128.6357049093435 K
Total Energy: -2899507.2828032183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2600 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899533.9293163395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9293163395 kJ/mol
Kinetic Energy: 26.06204316020012 kJ/mol
Temperature: 130.60597117093494 K
Total Energy: -2899507.8672731793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2602 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899536.1568413144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1568413144 kJ/mol
Kinetic Energy: 27.289953745901585 kJ/mol
Temperature: 136.7594585844436 K
Total Energy: -2899508.8668875685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2604 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899538.1632060846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1632060846 kJ/mol
Kinetic Energy: 28.703140936791897 kJ/mol
Temperature: 143.84143156630162 K
Total Energy: -2899509.460065148 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2606 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899538.3237067494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.3237067494 kJ/mol
Kinetic Energy: 28.320979118347168 kJ/mol
Temperature: 141.92628565331168 K
Total Energy: -2899510.002727631 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2608 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899537.1256493432 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1256493432 kJ/mol
Kinetic Energy: 27.483049422502518 kJ/mol
Temperature: 137.72712824166706 K
Total Energy: -2899509.6425999207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2610 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899536.2069978635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2069978635 kJ/mol
Kinetic Energy: 26.6793265491724 kJ/mol
Temperature: 133.69939312595375 K
Total Energy: -2899509.5276713143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2612 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899536.5811659726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5811659726 kJ/mol
Kinetic Energy: 27.7893119007349 kJ/mol
Temperature: 139.26191613825998 K
Total Energy: -2899508.791854072 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2614 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899537.4476333875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4476333875 kJ/mol
Kinetic Energy: 28.90194994211197 kJ/mol
Temperature: 144.8377327026994 K
Total Energy: -2899508.5456834454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.09696647570484304 kJ/mol
Step: 2616 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899537.507956743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.507956743 kJ/mol
Kinetic Energy: 29.228657498955727 kJ/mol
Temperature: 146.47497800569332 K
Total Energy: -2899508.279299244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2618 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899536.2700897395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2700897395 kJ/mol
Kinetic Energy: 27.570739455521107 kJ/mol
Temperature: 138.16657352437207 K
Total Energy: -2899508.699350284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2620 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899535.0594467097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0594467097 kJ/mol
Kinetic Energy: 26.043776839971542 kJ/mol
Temperature: 130.51443228127428 K
Total Energy: -2899509.0156698697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2622 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899535.4648404527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4648404527 kJ/mol
Kinetic Energy: 25.72431061603129 kJ/mol
Temperature: 128.91347581836172 K
Total Energy: -2899509.7405298366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2624 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899536.763457842 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.763457842 kJ/mol
Kinetic Energy: 27.13787542283535 kJ/mol
Temperature: 135.99734116502174 K
Total Energy: -2899509.6255824193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2626 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899536.790594445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.790594445 kJ/mol
Kinetic Energy: 27.04598957300186 kJ/mol
Temperature: 135.53686918358108 K
Total Energy: -2899509.744604872 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2628 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899535.013585494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.013585494 kJ/mol
Kinetic Energy: 24.9764387011528 kJ/mol
Temperature: 125.16562929866386 K
Total Energy: -2899510.0371467927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2630 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899532.9395140954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9395140954 kJ/mol
Kinetic Energy: 23.62618464231491 kJ/mol
Temperature: 118.39903615022916 K
Total Energy: -2899509.313329453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2632 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899532.226253091 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.226253091 kJ/mol
Kinetic Energy: 23.20670360326767 kJ/mol
Temperature: 116.29687063097994 K
Total Energy: -2899509.0195494876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2634 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899532.9240453034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9240453034 kJ/mol
Kinetic Energy: 24.92781688272953 kJ/mol
Temperature: 124.92196843998775 K
Total Energy: -2899507.9962284206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2636 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899533.5657368163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5657368163 kJ/mol
Kinetic Energy: 25.521014779806137 kJ/mol
Temperature: 127.8946896103126 K
Total Energy: -2899508.0447220365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2638 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899533.389891542 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.389891542 kJ/mol
Kinetic Energy: 25.441807188093662 kJ/mol
Temperature: 127.4977527939575 K
Total Energy: -2899507.948084354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2640 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899533.442356044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.442356044 kJ/mol
Kinetic Energy: 26.48749929666519 kJ/mol
Temperature: 132.73807998343634 K
Total Energy: -2899506.9548567473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2642 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899535.1797905187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1797905187 kJ/mol
Kinetic Energy: 27.90902730822563 kJ/mol
Temperature: 139.8618517213354 K
Total Energy: -2899507.2707632105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2644 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899538.1508201784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1508201784 kJ/mol
Kinetic Energy: 29.897895082831383 kJ/mol
Temperature: 149.82876051801952 K
Total Energy: -2899508.2529250956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2646 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 57.40768711268902 kJ/mol
Temperature: 287.6899052749609 K
Total Energy: -2899486.5851404914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2648 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899542.913004573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.913004573 kJ/mol
Kinetic Energy: 56.28346296213567 kJ/mol
Temperature: 282.0560266840042 K
Total Energy: -2899486.629541611 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2650 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899538.7452459056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7452459056 kJ/mol
Kinetic Energy: 52.03608718700707 kJ/mol
Temperature: 260.7709480495817 K
Total Energy: -2899486.7091587186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2652 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899534.1187790562 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1187790562 kJ/mol
Kinetic Energy: 47.414667915552855 kJ/mol
Temperature: 237.61140724051347 K
Total Energy: -2899486.7041111407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2654 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899528.96868178 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.96868178 kJ/mol
Kinetic Energy: 41.70699318870902 kJ/mol
Temperature: 209.00826218987365 K
Total Energy: -2899487.2616885914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2656 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899522.0071189925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0071189925 kJ/mol
Kinetic Energy: 35.16732420399785 kJ/mol
Temperature: 176.23570427357842 K
Total Energy: -2899486.8397947885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2658 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899514.5171171324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.5171171324 kJ/mol
Kinetic Energy: 27.67383461818099 kJ/mol
Temperature: 138.68321927464777 K
Total Energy: -2899486.8432825143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2660 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899509.4899445977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.4899445977 kJ/mol
Kinetic Energy: 23.376767836511135 kJ/mol
Temperature: 117.1491217076769 K
Total Energy: -2899486.113176761 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2662 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899508.5197971086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.5197971086 kJ/mol
Kinetic Energy: 22.79429204761982 kJ/mol
Temperature: 114.23013275412156 K
Total Energy: -2899485.725505061 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2664 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899510.869381556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.869381556 kJ/mol
Kinetic Energy: 25.589732378721237 kJ/mol
Temperature: 128.23905742091262 K
Total Energy: -2899485.279649177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2666 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899514.022714401 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.022714401 kJ/mol
Kinetic Energy: 29.71184190362692 kJ/mol
Temperature: 148.89638326693174 K
Total Energy: -2899484.3108724975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2668 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899516.217595094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.217595094 kJ/mol
Kinetic Energy: 32.066471787169576 kJ/mol
Temperature: 160.69625332308402 K
Total Energy: -2899484.1511233067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2670 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899518.248237674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.248237674 kJ/mol
Kinetic Energy: 34.48721368610859 kJ/mol
Temperature: 172.82743370375053 K
Total Energy: -2899483.761023988 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2672 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899521.7981841723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7981841723 kJ/mol
Kinetic Energy: 37.53327099233866 kJ/mol
Temperature: 188.09228727939188 K
Total Energy: -2899484.26491318 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2674 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899525.392611325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.392611325 kJ/mol
Kinetic Energy: 41.27684357762337 kJ/mol
Temperature: 206.8526327421243 K
Total Energy: -2899484.115767747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2676 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899526.1609185557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1609185557 kJ/mol
Kinetic Energy: 42.669751197099686 kJ/mol
Temperature: 213.83297773176488 K
Total Energy: -2899483.4911673586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2678 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899524.042724282 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.042724282 kJ/mol
Kinetic Energy: 41.48903292417526 kJ/mol
Temperature: 207.91598742648986 K
Total Energy: -2899482.553691358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2680 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899521.641038868 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.641038868 kJ/mol
Kinetic Energy: 38.97207824885845 kJ/mol
Temperature: 195.30265132915017 K
Total Energy: -2899482.6689606193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2682 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899521.1413088306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1413088306 kJ/mol
Kinetic Energy: 37.6945917904377 kJ/mol
Temperature: 188.9007219587562 K
Total Energy: -2899483.44671704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2684 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899522.4912555544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4912555544 kJ/mol
Kinetic Energy: 38.92027801275253 kJ/mol
Temperature: 195.043062312974 K
Total Energy: -2899483.5709775416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2686 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899523.9690703484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9690703484 kJ/mol
Kinetic Energy: 39.9442683160305 kJ/mol
Temperature: 200.1746342011472 K
Total Energy: -2899484.0248020324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2688 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899524.032562173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.032562173 kJ/mol
Kinetic Energy: 40.19508300721645 kJ/mol
Temperature: 201.43155393399087 K
Total Energy: -2899483.8374791658 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2690 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899523.6959563154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6959563154 kJ/mol
Kinetic Energy: 40.05995833873749 kJ/mol
Temperature: 200.75439717972702 K
Total Energy: -2899483.6359979766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2692 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899525.2367833294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2367833294 kJ/mol
Kinetic Energy: 41.22172054648399 kJ/mol
Temperature: 206.57639204328154 K
Total Energy: -2899484.015062783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2694 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899528.433589268 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.433589268 kJ/mol
Kinetic Energy: 43.90890222787857 kJ/mol
Temperature: 220.04279492865646 K
Total Energy: -2899484.52468704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2696 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899530.282376433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.282376433 kJ/mol
Kinetic Energy: 45.931031197309494 kJ/mol
Temperature: 230.17638715172222 K
Total Energy: -2899484.3513452355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2698 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899529.0935360156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0935360156 kJ/mol
Kinetic Energy: 44.93990568071604 kJ/mol
Temperature: 225.20951215073748 K
Total Energy: -2899484.153630335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2700 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899526.3207894936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3207894936 kJ/mol
Kinetic Energy: 42.9309813156724 kJ/mol
Temperature: 215.14209279713285 K
Total Energy: -2899483.389808178 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2702 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899524.4616315695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4616315695 kJ/mol
Kinetic Energy: 42.12737721204758 kJ/mol
Temperature: 211.11495287775966 K
Total Energy: -2899482.3342543575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2704 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899524.2626099903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2626099903 kJ/mol
Kinetic Energy: 40.705711990594864 kJ/mol
Temperature: 203.99049353332398 K
Total Energy: -2899483.5568979997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2706 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899523.8858698965 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8858698965 kJ/mol
Kinetic Energy: 41.04382584989071 kJ/mol
Temperature: 205.68489978874464 K
Total Energy: -2899482.8420440466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2708 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899521.3330690674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3330690674 kJ/mol
Kinetic Energy: 39.20772609859705 kJ/mol
Temperature: 196.4835647395175 K
Total Energy: -2899482.125342969 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2710 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899516.995950076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.995950076 kJ/mol
Kinetic Energy: 36.08893746137619 kJ/mol
Temperature: 180.8542291445572 K
Total Energy: -2899480.9070126144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2712 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899514.3342835093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.3342835093 kJ/mol
Kinetic Energy: 33.28760367631912 kJ/mol
Temperature: 166.81577032832524 K
Total Energy: -2899481.046679833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2714 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899515.016728144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.016728144 kJ/mol
Kinetic Energy: 34.449277341365814 kJ/mol
Temperature: 172.63732147358692 K
Total Energy: -2899480.567450803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2716 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899516.4984888565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.4984888565 kJ/mol
Kinetic Energy: 36.33543935418129 kJ/mol
Temperature: 182.08953594331382 K
Total Energy: -2899480.1630495023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2718 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899516.112212187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.112212187 kJ/mol
Kinetic Energy: 36.05513307452202 kJ/mol
Temperature: 180.6848235938186 K
Total Energy: -2899480.0570791126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2720 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899515.227294654 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.227294654 kJ/mol
Kinetic Energy: 34.46826419606805 kJ/mol
Temperature: 172.73247121233243 K
Total Energy: -2899480.759030458 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2722 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899515.905316807 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.905316807 kJ/mol
Kinetic Energy: 35.919271633028984 kJ/mol
Temperature: 180.0039746134908 K
Total Energy: -2899479.986045174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2724 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899518.6646753177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6646753177 kJ/mol
Kinetic Energy: 37.786448299884796 kJ/mol
Temperature: 189.3610469053065 K
Total Energy: -2899480.878227018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2726 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899521.7727475245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7727475245 kJ/mol
Kinetic Energy: 40.990486204624176 kJ/mol
Temperature: 205.4175962573551 K
Total Energy: -2899480.78226132 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2728 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899522.534206577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.534206577 kJ/mol
Kinetic Energy: 41.55670118331909 kJ/mol
Temperature: 208.25509663019278 K
Total Energy: -2899480.977505394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2730 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899520.4327692213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4327692213 kJ/mol
Kinetic Energy: 39.9772655852139 kJ/mol
Temperature: 200.33999500425827 K
Total Energy: -2899480.455503636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2732 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899518.0205667615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.0205667615 kJ/mol
Kinetic Energy: 37.568409180268645 kJ/mol
Temperature: 188.26837697165328 K
Total Energy: -2899480.452157581 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2734 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899517.216894403 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.216894403 kJ/mol
Kinetic Energy: 36.23875382170081 kJ/mol
Temperature: 181.60501108123103 K
Total Energy: -2899480.9781405814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2736 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899516.8621662804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.8621662804 kJ/mol
Kinetic Energy: 35.74021062254906 kJ/mol
Temperature: 179.10663755404286 K
Total Energy: -2899481.121955658 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2738 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899514.735317411 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.735317411 kJ/mol
Kinetic Energy: 33.93501993268728 kJ/mol
Temperature: 170.0601985719229 K
Total Energy: -2899480.800297478 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2740 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899511.3509974806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.3509974806 kJ/mol
Kinetic Energy: 30.103603437542915 kJ/mol
Temperature: 150.85963669606622 K
Total Energy: -2899481.247394043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2742 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899509.1579322824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.1579322824 kJ/mol
Kinetic Energy: 27.449175998568535 kJ/mol
Temperature: 137.55737672208787 K
Total Energy: -2899481.708756284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2744 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899509.785455037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.785455037 kJ/mol
Kinetic Energy: 28.33799286559224 kJ/mol
Temperature: 142.0115474636978 K
Total Energy: -2899481.4474621713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2746 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899512.4369376334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.4369376334 kJ/mol
Kinetic Energy: 31.333219349384308 kJ/mol
Temperature: 157.02167009253176 K
Total Energy: -2899481.103718284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2748 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899515.136668197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.136668197 kJ/mol
Kinetic Energy: 34.735809952020645 kJ/mol
Temperature: 174.07323613525347 K
Total Energy: -2899480.400858245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2750 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899516.6489610574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6489610574 kJ/mol
Kinetic Energy: 36.64996761083603 kJ/mol
Temperature: 183.66574653312 K
Total Energy: -2899479.9989934466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2752 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899518.120559585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.120559585 kJ/mol
Kinetic Energy: 38.2418160289526 kJ/mol
Temperature: 191.6430531213666 K
Total Energy: -2899479.878743556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2754 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899521.5872695907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5872695907 kJ/mol
Kinetic Energy: 42.04753739386797 kJ/mol
Temperature: 210.7148477544828 K
Total Energy: -2899479.539732197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2756 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899526.5252759876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5252759876 kJ/mol
Kinetic Energy: 46.7434578537941 kJ/mol
Temperature: 234.24773995484267 K
Total Energy: -2899479.781818134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2758 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899529.8145446214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8145446214 kJ/mol
Kinetic Energy: 50.86451804637909 kJ/mol
Temperature: 254.89980723130213 K
Total Energy: -2899478.950026575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2760 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899529.9937405176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9937405176 kJ/mol
Kinetic Energy: 50.89765328168869 kJ/mol
Temperature: 255.06585943070132 K
Total Energy: -2899479.096087236 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2762 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899528.519416537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.519416537 kJ/mol
Kinetic Energy: 48.657337322831154 kJ/mol
Temperature: 243.83885624688472 K
Total Energy: -2899479.8620792143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2764 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899527.1784289107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1784289107 kJ/mol
Kinetic Energy: 47.595595471560955 kJ/mol
Temperature: 238.5180982093976 K
Total Energy: -2899479.582833439 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2766 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899526.1454755943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1454755943 kJ/mol
Kinetic Energy: 46.605169884860516 kJ/mol
Temperature: 233.55473080077113 K
Total Energy: -2899479.5403057095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2768 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899523.9816382527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9816382527 kJ/mol
Kinetic Energy: 43.8893656283617 kJ/mol
Temperature: 219.94489022726395 K
Total Energy: -2899480.0922726244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2770 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899519.4135376313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4135376313 kJ/mol
Kinetic Energy: 38.45680910721421 kJ/mol
Temperature: 192.72045828138366 K
Total Energy: -2899480.956728524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2772 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899513.6134528816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.6134528816 kJ/mol
Kinetic Energy: 33.35141073912382 kJ/mol
Temperature: 167.13552973298692 K
Total Energy: -2899480.2620421425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2774 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899509.290161421 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.290161421 kJ/mol
Kinetic Energy: 28.76907029747963 kJ/mol
Temperature: 144.1718265444839 K
Total Energy: -2899480.5210911236 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2776 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899508.0684658196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.0684658196 kJ/mol
Kinetic Energy: 28.004296511411667 kJ/mol
Temperature: 140.3392788642616 K
Total Energy: -2899480.064169308 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2778 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899508.379083674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.379083674 kJ/mol
Kinetic Energy: 28.514699935913086 kJ/mol
Temperature: 142.897088109539 K
Total Energy: -2899479.864383738 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2780 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899508.3790426054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.3790426054 kJ/mol
Kinetic Energy: 28.778037548065186 kJ/mol
Temperature: 144.2167645589082 K
Total Energy: -2899479.6010050573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2782 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899508.529118171 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.529118171 kJ/mol
Kinetic Energy: 27.983204513788223 kJ/mol
Temperature: 140.2335795214813 K
Total Energy: -2899480.545913657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2784 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899510.34633021 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.34633021 kJ/mol
Kinetic Energy: 29.528721690177917 kJ/mol
Temperature: 147.97870412828848 K
Total Energy: -2899480.81760852 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2786 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899514.3150520558 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.3150520558 kJ/mol
Kinetic Energy: 33.4269447773695 kJ/mol
Temperature: 167.51405709405753 K
Total Energy: -2899480.8881072784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2788 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899518.8858397165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8858397165 kJ/mol
Kinetic Energy: 38.07635608315468 kJ/mol
Temperature: 190.813875731935 K
Total Energy: -2899480.8094836334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2790 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899521.3003684683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3003684683 kJ/mol
Kinetic Energy: 40.59422245621681 kJ/mol
Temperature: 203.43178066406293 K
Total Energy: -2899480.706146012 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2792 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899520.3838378154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3838378154 kJ/mol
Kinetic Energy: 38.148889884352684 kJ/mol
Temperature: 191.1773678606969 K
Total Energy: -2899482.234947931 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2794 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899518.9153281655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.9153281655 kJ/mol
Kinetic Energy: 36.30941745638847 kJ/mol
Temperature: 181.95913115455454 K
Total Energy: -2899482.605910709 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2796 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899519.295617629 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.295617629 kJ/mol
Kinetic Energy: 37.299845442175865 kJ/mol
Temperature: 186.9225105858409 K
Total Energy: -2899481.9957721867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2798 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899520.5238632914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5238632914 kJ/mol
Kinetic Energy: 39.00750386714935 kJ/mol
Temperature: 195.48018143501233 K
Total Energy: -2899481.516359424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2800 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899520.38596154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.38596154 kJ/mol
Kinetic Energy: 39.47459414601326 kJ/mol
Temperature: 197.82093342903423 K
Total Energy: -2899480.911367394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2802 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899519.083856743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.083856743 kJ/mol
Kinetic Energy: 37.951787769794464 kJ/mol
Temperature: 190.18962054812113 K
Total Energy: -2899481.132068973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2804 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899519.1875033723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1875033723 kJ/mol
Kinetic Energy: 37.83572539687157 kJ/mol
Temperature: 189.6079915929843 K
Total Energy: -2899481.3517779754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2806 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899521.852076473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.852076473 kJ/mol
Kinetic Energy: 41.1009880900383 kJ/mol
Temperature: 205.97135967383085 K
Total Energy: -2899480.751088383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2808 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899526.1648748727 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1648748727 kJ/mol
Kinetic Energy: 46.28676652908325 kJ/mol
Temperature: 231.95910074023618 K
Total Energy: -2899479.8781083436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2810 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899528.995147665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.995147665 kJ/mol
Kinetic Energy: 48.62191101908684 kJ/mol
Temperature: 243.6613227059769 K
Total Energy: -2899480.373236646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2812 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899528.7412799457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7412799457 kJ/mol
Kinetic Energy: 48.428590930998325 kJ/mol
Temperature: 242.69252844466553 K
Total Energy: -2899480.3126890147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2814 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899526.426342243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.426342243 kJ/mol
Kinetic Energy: 46.02702796459198 kJ/mol
Temperature: 230.65746037162026 K
Total Energy: -2899480.3993142783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2816 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899524.3373354054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3373354054 kJ/mol
Kinetic Energy: 44.44104027748108 kJ/mol
Temperature: 222.7095239467205 K
Total Energy: -2899479.896295128 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2818 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899522.8001285577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8001285577 kJ/mol
Kinetic Energy: 43.27700889110565 kJ/mol
Temperature: 216.87615743909458 K
Total Energy: -2899479.5231196666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2820 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899520.3368123597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3368123597 kJ/mol
Kinetic Energy: 40.70190781354904 kJ/mol
Temperature: 203.97142947781145 K
Total Energy: -2899479.634904546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2822 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899516.3638390074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3638390074 kJ/mol
Kinetic Energy: 36.704077914357185 kJ/mol
Temperature: 183.93691210131027 K
Total Energy: -2899479.659761093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.8788300637411407 kJ/mol
Step: 2824 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899512.755656856 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.755656856 kJ/mol
Kinetic Energy: 33.511912643909454 kJ/mol
Temperature: 167.93986065287905 K
Total Energy: -2899479.243744212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2826 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899511.595703382 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.595703382 kJ/mol
Kinetic Energy: 31.761869594454765 kJ/mol
Temperature: 159.1697856952095 K
Total Energy: -2899479.8338337876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2828 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899513.764243838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.764243838 kJ/mol
Kinetic Energy: 35.024428993463516 kJ/mol
Temperature: 175.5196066279413 K
Total Energy: -2899478.7398148444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2830 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899517.4505964373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.4505964373 kJ/mol
Kinetic Energy: 39.43808060884476 kJ/mol
Temperature: 197.63795138294273 K
Total Energy: -2899478.0125158285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2832 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899519.7735258453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7735258453 kJ/mol
Kinetic Energy: 42.54100161790848 kJ/mol
Temperature: 213.18776876926128 K
Total Energy: -2899477.2325242274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2834 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899519.9586406997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9586406997 kJ/mol
Kinetic Energy: 42.76058878004551 kJ/mol
Temperature: 214.2881964829017 K
Total Energy: -2899477.1980519197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2836 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899519.8227300392 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8227300392 kJ/mol
Kinetic Energy: 42.24617759883404 kJ/mol
Temperature: 211.71030297354275 K
Total Energy: -2899477.5765524404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2838 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 51.07905600965023 kJ/mol
Temperature: 255.9749316516642 K
Total Energy: -2899492.9137715944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2840 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899541.249469283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.249469283 kJ/mol
Kinetic Energy: 41.38190522789955 kJ/mol
Temperature: 207.3791332464323 K
Total Energy: -2899499.867564055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2842 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899534.0683376654 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0683376654 kJ/mol
Kinetic Energy: 33.65520053729415 kJ/mol
Temperature: 168.65792616898273 K
Total Energy: -2899500.413137128 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2844 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899527.7370146275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7370146275 kJ/mol
Kinetic Energy: 26.7327367849648 kJ/mol
Temperature: 133.96705041104286 K
Total Energy: -2899501.0042778426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2846 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899525.656418212 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.656418212 kJ/mol
Kinetic Energy: 24.697986274957657 kJ/mol
Temperature: 123.7702072542534 K
Total Energy: -2899500.9584319373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2848 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899526.5549794906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5549794906 kJ/mol
Kinetic Energy: 25.656788021326065 kJ/mol
Temperature: 128.57509658987036 K
Total Energy: -2899500.8981914693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2850 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899526.3533848235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3533848235 kJ/mol
Kinetic Energy: 26.15707877278328 kJ/mol
Temperature: 131.08222771003096 K
Total Energy: -2899500.1963060508 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2852 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899522.948756019 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.948756019 kJ/mol
Kinetic Energy: 22.974821330979466 kJ/mol
Temperature: 115.13482784011491 K
Total Energy: -2899499.973934688 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2854 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899520.343521766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.343521766 kJ/mol
Kinetic Energy: 20.16032338887453 kJ/mol
Temperature: 101.03039885012046 K
Total Energy: -2899500.183198377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2856 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899523.3507681545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3507681545 kJ/mol
Kinetic Energy: 22.498459234833717 kJ/mol
Temperature: 112.74761154192579 K
Total Energy: -2899500.8523089197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2858 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899529.0082575604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0082575604 kJ/mol
Kinetic Energy: 27.472348406910896 kJ/mol
Temperature: 137.67350172722735 K
Total Energy: -2899501.5359091535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2860 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899530.853820325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.853820325 kJ/mol
Kinetic Energy: 29.25960247218609 kJ/mol
Temperature: 146.63005403932456 K
Total Energy: -2899501.5942178527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2862 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899527.6863576355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6863576355 kJ/mol
Kinetic Energy: 26.1280966848135 kJ/mol
Temperature: 130.93698837777342 K
Total Energy: -2899501.5582609507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2864 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899524.126559176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.126559176 kJ/mol
Kinetic Energy: 22.799012377858162 kJ/mol
Temperature: 114.25378797221926 K
Total Energy: -2899501.327546798 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2866 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899524.4784801 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4784801 kJ/mol
Kinetic Energy: 22.4177603200078 kJ/mol
Temperature: 112.34320118627974 K
Total Energy: -2899502.06071978 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2868 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899528.735642719 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.735642719 kJ/mol
Kinetic Energy: 26.0321773737669 kJ/mol
Temperature: 130.45630331803798 K
Total Energy: -2899502.7034653453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2870 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899532.9864012124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9864012124 kJ/mol
Kinetic Energy: 29.8044450879097 kJ/mol
Temperature: 149.36045006102114 K
Total Energy: -2899503.1819561245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2872 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899533.3655950646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3655950646 kJ/mol
Kinetic Energy: 30.075091376900673 kJ/mol
Temperature: 150.71675283437608 K
Total Energy: -2899503.2905036877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2874 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899531.7846649094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7846649094 kJ/mol
Kinetic Energy: 27.711282029747963 kJ/mol
Temperature: 138.87088129045668 K
Total Energy: -2899504.0733828796 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2876 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899533.7368062534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7368062534 kJ/mol
Kinetic Energy: 29.156719833612442 kJ/mol
Temperature: 146.11447332123032 K
Total Energy: -2899504.58008642 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2878 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899539.395881842 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.395881842 kJ/mol
Kinetic Energy: 34.67611548304558 kJ/mol
Temperature: 173.77408636997612 K
Total Energy: -2899504.719766359 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2880 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899542.3749549775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.3749549775 kJ/mol
Kinetic Energy: 36.678089290857315 kJ/mol
Temperature: 183.8066740616166 K
Total Energy: -2899505.6968656867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2882 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899539.8017006936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8017006936 kJ/mol
Kinetic Energy: 34.08339625597 kJ/mol
Temperature: 170.8037639816643 K
Total Energy: -2899505.7183044376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2884 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899534.845547391 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.845547391 kJ/mol
Kinetic Energy: 29.39060527086258 kJ/mol
Temperature: 147.28655466907497 K
Total Energy: -2899505.4549421202 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2886 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899531.90238309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.90238309 kJ/mol
Kinetic Energy: 26.88358724117279 kJ/mol
Temperature: 134.72301456218472 K
Total Energy: -2899505.018795849 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2888 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899532.381275555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.381275555 kJ/mol
Kinetic Energy: 27.765777677297592 kJ/mol
Temperature: 139.1439779517222 K
Total Energy: -2899504.615497878 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2890 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899533.7562702517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7562702517 kJ/mol
Kinetic Energy: 28.973111510276794 kJ/mol
Temperature: 145.19434809402094 K
Total Energy: -2899504.7831587414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2892 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899532.028697884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.028697884 kJ/mol
Kinetic Energy: 27.596153259277344 kJ/mol
Temperature: 138.29393094222024 K
Total Energy: -2899504.432544625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2894 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899527.43157343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.43157343 kJ/mol
Kinetic Energy: 22.71989494562149 kJ/mol
Temperature: 113.85730297638435 K
Total Energy: -2899504.7116784845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2896 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899524.827740051 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.827740051 kJ/mol
Kinetic Energy: 20.34656724333763 kJ/mol
Temperature: 101.96373164130846 K
Total Energy: -2899504.4811728075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2898 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899527.5494468375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5494468375 kJ/mol
Kinetic Energy: 23.191122248768806 kJ/mol
Temperature: 116.21878703929937 K
Total Energy: -2899504.3583245887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2900 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899531.0578815313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0578815313 kJ/mol
Kinetic Energy: 26.615325152873993 kJ/mol
Temperature: 133.3786598485024 K
Total Energy: -2899504.4425563784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2902 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899530.5582998395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5582998395 kJ/mol
Kinetic Energy: 26.15409119427204 kJ/mol
Temperature: 131.06725591405507 K
Total Energy: -2899504.404208645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2904 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899526.4633366475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4633366475 kJ/mol
Kinetic Energy: 22.615207359194756 kJ/mol
Temperature: 113.33267703624759 K
Total Energy: -2899503.8481292883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2906 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899523.2358359187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2358359187 kJ/mol
Kinetic Energy: 18.805561378598213 kJ/mol
Temperature: 94.24121478768919 K
Total Energy: -2899504.43027454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2908 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899523.9262080905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9262080905 kJ/mol
Kinetic Energy: 19.551635324954987 kJ/mol
Temperature: 97.98005106120377 K
Total Energy: -2899504.3745727655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2910 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899526.8845543982 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8845543982 kJ/mol
Kinetic Energy: 21.801673978567123 kJ/mol
Temperature: 109.2557780531661 K
Total Energy: -2899505.0828804197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2912 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899528.165417815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.165417815 kJ/mol
Kinetic Energy: 23.19159735739231 kJ/mol
Temperature: 116.22116797400979 K
Total Energy: -2899504.9738204577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2914 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899525.7428949187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7428949187 kJ/mol
Kinetic Energy: 20.792956322431564 kJ/mol
Temperature: 104.200742716641 K
Total Energy: -2899504.949938596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2916 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899523.1736000194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1736000194 kJ/mol
Kinetic Energy: 17.7329990118742 kJ/mol
Temperature: 88.8662313803518 K
Total Energy: -2899505.4406010075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2918 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899525.460151753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.460151753 kJ/mol
Kinetic Energy: 20.109729059040546 kJ/mol
Temperature: 100.77685305008123 K
Total Energy: -2899505.350422694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2920 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899531.3203416034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3203416034 kJ/mol
Kinetic Energy: 26.16346549987793 kJ/mol
Temperature: 131.114233822893 K
Total Energy: -2899505.1568761035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2922 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899534.9147457834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9147457834 kJ/mol
Kinetic Energy: 30.924941843375564 kJ/mol
Temperature: 154.97564937758833 K
Total Energy: -2899503.98980394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2924 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899534.4049132857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4049132857 kJ/mol
Kinetic Energy: 29.998039565049112 kJ/mol
Temperature: 150.33061938138871 K
Total Energy: -2899504.4068737207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2926 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899533.004801946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.004801946 kJ/mol
Kinetic Energy: 28.727207642048597 kJ/mol
Temperature: 143.96203820460755 K
Total Energy: -2899504.277594304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2928 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899534.2090291795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2090291795 kJ/mol
Kinetic Energy: 29.698595382273197 kJ/mol
Temperature: 148.83000033695942 K
Total Energy: -2899504.5104337973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2930 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899537.7810304044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.7810304044 kJ/mol
Kinetic Energy: 32.61314636468887 kJ/mol
Temperature: 163.43582994309375 K
Total Energy: -2899505.1678840397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2932 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899540.1543230717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1543230717 kJ/mol
Kinetic Energy: 35.5638477653265 kJ/mol
Temperature: 178.22282187986698 K
Total Energy: -2899504.5904753064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2934 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899538.340784411 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.340784411 kJ/mol
Kinetic Energy: 33.14228576421738 kJ/mol
Temperature: 166.08753168172655 K
Total Energy: -2899505.1984986467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2936 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899533.9742067857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9742067857 kJ/mol
Kinetic Energy: 29.71791136264801 kJ/mol
Temperature: 148.92679943902766 K
Total Energy: -2899504.256295423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2938 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899532.021393247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.021393247 kJ/mol
Kinetic Energy: 28.632011905312538 kJ/mol
Temperature: 143.48497922763784 K
Total Energy: -2899503.3893813416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2940 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899533.4939702703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4939702703 kJ/mol
Kinetic Energy: 29.66079055517912 kJ/mol
Temperature: 148.64054718751825 K
Total Energy: -2899503.833179715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2942 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899534.062873113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.062873113 kJ/mol
Kinetic Energy: 30.140073493123055 kJ/mol
Temperature: 151.0424008407813 K
Total Energy: -2899503.92279962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2944 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899530.8864652184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8864652184 kJ/mol
Kinetic Energy: 27.06241525709629 kJ/mol
Temperature: 135.6191840047988 K
Total Energy: -2899503.8240499613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2946 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899526.3106025537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3106025537 kJ/mol
Kinetic Energy: 22.955203287303448 kJ/mol
Temperature: 115.036514993688 K
Total Energy: -2899503.3553992664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2948 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899524.1980538475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1980538475 kJ/mol
Kinetic Energy: 21.252021580934525 kJ/mol
Temperature: 106.5012785399097 K
Total Energy: -2899502.9460322666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2950 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899526.1196942604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1196942604 kJ/mol
Kinetic Energy: 22.87385243177414 kJ/mol
Temperature: 114.62883753621922 K
Total Energy: -2899503.2458418286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2952 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899529.3725086264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3725086264 kJ/mol
Kinetic Energy: 25.69999262690544 kJ/mol
Temperature: 128.79160990910884 K
Total Energy: -2899503.6725159995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2954 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899529.8893310595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8893310595 kJ/mol
Kinetic Energy: 26.068096928298473 kJ/mol
Temperature: 130.63630871035457 K
Total Energy: -2899503.821234131 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2956 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899527.001910158 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.001910158 kJ/mol
Kinetic Energy: 23.950354650616646 kJ/mol
Temperature: 120.0235649140904 K
Total Energy: -2899503.0515555074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2958 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899525.4903980563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4903980563 kJ/mol
Kinetic Energy: 22.226111829280853 kJ/mol
Temperature: 111.38278388127499 K
Total Energy: -2899503.264286227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2960 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899529.1272807075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1272807075 kJ/mol
Kinetic Energy: 25.92185540869832 kJ/mol
Temperature: 129.90344154504885 K
Total Energy: -2899503.205425299 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2962 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899533.780661154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.780661154 kJ/mol
Kinetic Energy: 30.405081257224083 kJ/mol
Temperature: 152.37044700299123 K
Total Energy: -2899503.375579897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2964 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899534.3255035393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3255035393 kJ/mol
Kinetic Energy: 31.065995186567307 kJ/mol
Temperature: 155.68251678476838 K
Total Energy: -2899503.2595083527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2966 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899531.600135835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.600135835 kJ/mol
Kinetic Energy: 28.985154420137405 kJ/mol
Temperature: 145.2546993077919 K
Total Energy: -2899502.6149814148 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2968 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899530.0379143613 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0379143613 kJ/mol
Kinetic Energy: 27.145732194185257 kJ/mol
Temperature: 136.03671418140866 K
Total Energy: -2899502.892182167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2970 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899532.2176222852 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2176222852 kJ/mol
Kinetic Energy: 29.43327498435974 kJ/mol
Temperature: 147.5003874578792 K
Total Energy: -2899502.784347301 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2972 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899536.5928977416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5928977416 kJ/mol
Kinetic Energy: 33.78419154882431 kJ/mol
Temperature: 169.3043450329859 K
Total Energy: -2899502.8087061928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2974 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899539.172190582 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.172190582 kJ/mol
Kinetic Energy: 36.24667087197304 kJ/mol
Temperature: 181.64468617628236 K
Total Energy: -2899502.92551971 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2976 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899537.9183261613 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.9183261613 kJ/mol
Kinetic Energy: 34.406196400523186 kJ/mol
Temperature: 172.4214278813953 K
Total Energy: -2899503.512129761 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2978 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899535.4753826754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4753826754 kJ/mol
Kinetic Energy: 31.829064801335335 kJ/mol
Temperature: 159.50652426933905 K
Total Energy: -2899503.646317874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2980 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899536.213839679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.213839679 kJ/mol
Kinetic Energy: 31.522474497556686 kJ/mol
Temperature: 157.97009352480893 K
Total Energy: -2899504.6913651815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2982 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899539.0298294746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.0298294746 kJ/mol
Kinetic Energy: 35.01840567588806 kJ/mol
Temperature: 175.48942168669257 K
Total Energy: -2899504.0114237987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2984 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899539.230739226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.230739226 kJ/mol
Kinetic Energy: 35.52333673834801 kJ/mol
Temperature: 178.01980702070438 K
Total Energy: -2899503.7074024878 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2986 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899535.298701525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.298701525 kJ/mol
Kinetic Energy: 32.3853779733181 kJ/mol
Temperature: 162.29440324165807 K
Total Energy: -2899502.913323552 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2988 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899530.356776529 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.356776529 kJ/mol
Kinetic Energy: 27.93846297264099 kJ/mol
Temperature: 140.00936408306384 K
Total Energy: -2899502.4183135564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2990 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899528.1042189645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1042189645 kJ/mol
Kinetic Energy: 25.509176939725876 kJ/mol
Temperature: 127.83536607260125 K
Total Energy: -2899502.5950420247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2992 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899529.0852068453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0852068453 kJ/mol
Kinetic Energy: 27.15219584107399 kJ/mol
Temperature: 136.06910576613666 K
Total Energy: -2899501.9330110042 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2994 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899530.3281741766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3281741766 kJ/mol
Kinetic Energy: 28.991983637213707 kJ/mol
Temperature: 145.28892289199462 K
Total Energy: -2899501.3361905394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2996 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899528.9752977844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9752977844 kJ/mol
Kinetic Energy: 27.682098656892776 kJ/mol
Temperature: 138.72463324956573 K
Total Energy: -2899501.2931991275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2998 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899525.398242654 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.398242654 kJ/mol
Kinetic Energy: 24.642444670200348 kJ/mol
Temperature: 123.4918689372945 K
Total Energy: -2899500.7557979836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3000 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899524.338724287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.338724287 kJ/mol
Kinetic Energy: 23.478898376226425 kJ/mol
Temperature: 117.66093339656618 K
Total Energy: -2899500.859825911 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3002 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899527.4844840146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4844840146 kJ/mol
Kinetic Energy: 26.718026846647263 kJ/mol
Temperature: 133.89333378921023 K
Total Energy: -2899500.766457168 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3004 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899530.4630228006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4630228006 kJ/mol
Kinetic Energy: 30.283440001308918 kJ/mol
Temperature: 151.76086032302157 K
Total Energy: -2899500.1795827993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3006 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899528.9994638525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9994638525 kJ/mol
Kinetic Energy: 28.579477444291115 kJ/mol
Temperature: 143.2217107548067 K
Total Energy: -2899500.419986408 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3008 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899524.799415929 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.799415929 kJ/mol
Kinetic Energy: 24.683210298419 kJ/mol
Temperature: 123.69615969190505 K
Total Energy: -2899500.1162056304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3010 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899522.212477182 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.212477182 kJ/mol
Kinetic Energy: 22.53186935186386 kJ/mol
Temperature: 112.91504126932031 K
Total Energy: -2899499.68060783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3012 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899523.5853570914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5853570914 kJ/mol
Kinetic Energy: 24.307460248470306 kJ/mol
Temperature: 121.81314538295709 K
Total Energy: -2899499.277896843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3014 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899527.356087839 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.356087839 kJ/mol
Kinetic Energy: 28.159188106656075 kJ/mol
Temperature: 141.11549456994365 K
Total Energy: -2899499.1968997326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3016 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899529.578772629 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.578772629 kJ/mol
Kinetic Energy: 30.284457564353943 kJ/mol
Temperature: 151.76595968568114 K
Total Energy: -2899499.294315065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3018 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899528.798675203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.798675203 kJ/mol
Kinetic Energy: 29.624140836298466 kJ/mol
Temperature: 148.45688268745866 K
Total Energy: -2899499.174534367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3020 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899528.758054612 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.758054612 kJ/mol
Kinetic Energy: 29.00678351521492 kJ/mol
Temperature: 145.36309023289255 K
Total Energy: -2899499.751271097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3022 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899533.290982056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.290982056 kJ/mol
Kinetic Energy: 34.23944216966629 kJ/mol
Temperature: 171.5857643789579 K
Total Energy: -2899499.0515398863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3024 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899539.511163384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.511163384 kJ/mol
Kinetic Energy: 41.150525130331516 kJ/mol
Temperature: 206.21960702791048 K
Total Energy: -2899498.360638254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3026 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899541.4385558045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.4385558045 kJ/mol
Kinetic Energy: 43.019822511821985 kJ/mol
Temperature: 215.587306959038 K
Total Energy: -2899498.4187332927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3028 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899538.7880894174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7880894174 kJ/mol
Kinetic Energy: 40.06552492082119 kJ/mol
Temperature: 200.78229326042475 K
Total Energy: -2899498.7225644966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3030 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 59.14106956124306 kJ/mol
Temperature: 296.3764881615159 K
Total Energy: -2899484.851758043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3032 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899542.589435922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.589435922 kJ/mol
Kinetic Energy: 56.551668643951416 kJ/mol
Temperature: 283.4000987251634 K
Total Energy: -2899486.037767278 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3034 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899534.009268768 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.009268768 kJ/mol
Kinetic Energy: 48.22578829526901 kJ/mol
Temperature: 241.67621383599732 K
Total Energy: -2899485.783480473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3036 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899526.8158238484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8158238484 kJ/mol
Kinetic Energy: 40.7257052809 kJ/mol
Temperature: 204.0906868712428 K
Total Energy: -2899486.0901185675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3038 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899524.911215758 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.911215758 kJ/mol
Kinetic Energy: 38.69433084130287 kJ/mol
Temperature: 193.91076237857845 K
Total Energy: -2899486.2168849166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3040 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899525.210783517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.210783517 kJ/mol
Kinetic Energy: 38.4711172580719 kJ/mol
Temperature: 192.792161406382 K
Total Energy: -2899486.739666259 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3042 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899521.3054854334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3054854334 kJ/mol
Kinetic Energy: 34.41761392354965 kJ/mol
Temperature: 172.47864506402644 K
Total Energy: -2899486.88787151 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3044 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899511.383184387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.383184387 kJ/mol
Kinetic Energy: 25.259063690900803 kJ/mol
Temperature: 126.5819615116188 K
Total Energy: -2899486.124120696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3046 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899503.3310596384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899503.3310596384 kJ/mol
Kinetic Energy: 18.059553004801273 kJ/mol
Temperature: 90.50270712109952 K
Total Energy: -2899485.2715066336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3048 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899506.3533693333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.3533693333 kJ/mol
Kinetic Energy: 20.92581871151924 kJ/mol
Temperature: 104.86656240131508 K
Total Energy: -2899485.427550622 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3050 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899515.3914307742 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.3914307742 kJ/mol
Kinetic Energy: 29.710260093212128 kJ/mol
Temperature: 148.88845626427263 K
Total Energy: -2899485.681170681 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3052 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899518.6853117696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6853117696 kJ/mol
Kinetic Energy: 32.75186252593994 kJ/mol
Temperature: 164.13098491793343 K
Total Energy: -2899485.9334492437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3054 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899515.0542875566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.0542875566 kJ/mol
Kinetic Energy: 29.182225316762924 kJ/mol
Temperature: 146.2422901764391 K
Total Energy: -2899485.87206224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3056 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899512.286064604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.286064604 kJ/mol
Kinetic Energy: 26.694665670394897 kJ/mol
Temperature: 133.77626280235856 K
Total Energy: -2899485.5913989334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3058 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899515.4747898798 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.4747898798 kJ/mol
Kinetic Energy: 29.258644968271255 kJ/mol
Temperature: 146.62525565387458 K
Total Energy: -2899486.2161449115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3060 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899523.144693108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.144693108 kJ/mol
Kinetic Energy: 36.783090472221375 kJ/mol
Temperature: 184.33287153515508 K
Total Energy: -2899486.3616026356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3062 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899527.8808981194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8808981194 kJ/mol
Kinetic Energy: 40.806318044662476 kJ/mol
Temperature: 204.49466549391846 K
Total Energy: -2899487.0745800748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3064 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899524.415960165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.415960165 kJ/mol
Kinetic Energy: 36.70765966176987 kJ/mol
Temperature: 183.9548614844974 K
Total Energy: -2899487.7083005034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3066 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899517.284887176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.284887176 kJ/mol
Kinetic Energy: 30.229106962680817 kJ/mol
Temperature: 151.48857855167037 K
Total Energy: -2899487.0557802133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3068 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899516.785456434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.785456434 kJ/mol
Kinetic Energy: 29.80335232615471 kJ/mol
Temperature: 149.35497385144726 K
Total Energy: -2899486.9821041077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3070 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899522.9751500245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9751500245 kJ/mol
Kinetic Energy: 35.05043566972017 kJ/mol
Temperature: 175.6499351362839 K
Total Energy: -2899487.924714355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3072 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899525.9861350097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9861350097 kJ/mol
Kinetic Energy: 37.77151880413294 kJ/mol
Temperature: 189.28623000473664 K
Total Energy: -2899488.2146162055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3074 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899521.726354238 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.726354238 kJ/mol
Kinetic Energy: 33.0185888633132 kJ/mol
Temperature: 165.46764344909187 K
Total Energy: -2899488.707765375 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3076 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899515.8460512045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.8460512045 kJ/mol
Kinetic Energy: 27.795904725790024 kJ/mol
Temperature: 139.29495507975017 K
Total Energy: -2899488.0501464787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3078 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899514.8282334507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.8282334507 kJ/mol
Kinetic Energy: 26.2203206717968 kJ/mol
Temperature: 131.3991548821864 K
Total Energy: -2899488.607912779 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3080 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899519.968201727 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.968201727 kJ/mol
Kinetic Energy: 31.03265754133463 kJ/mol
Temperature: 155.51545023878032 K
Total Energy: -2899488.935544186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3082 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899526.4462411827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4462411827 kJ/mol
Kinetic Energy: 37.92910861968994 kJ/mol
Temperature: 190.07596743172786 K
Total Energy: -2899488.517132563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3084 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899527.318678078 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.318678078 kJ/mol
Kinetic Energy: 39.22097846865654 kJ/mol
Temperature: 196.54997697939052 K
Total Energy: -2899488.097699609 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3086 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899521.9285680777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9285680777 kJ/mol
Kinetic Energy: 33.72585219144821 kJ/mol
Temperature: 169.01198620368163 K
Total Energy: -2899488.2027158863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3088 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899519.2593661873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2593661873 kJ/mol
Kinetic Energy: 31.518061384558678 kJ/mol
Temperature: 157.9479778792531 K
Total Energy: -2899487.7413048027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3090 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899524.9762822445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9762822445 kJ/mol
Kinetic Energy: 36.96403533965349 kJ/mol
Temperature: 185.23964925761155 K
Total Energy: -2899488.012246905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3092 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899531.233652002 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.233652002 kJ/mol
Kinetic Energy: 43.17284297943115 kJ/mol
Temperature: 216.35414579275022 K
Total Energy: -2899488.0608090227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3094 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899529.6285108137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6285108137 kJ/mol
Kinetic Energy: 41.71682071685791 kJ/mol
Temperature: 209.05751135465346 K
Total Energy: -2899487.911690097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3096 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899522.8389698206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8389698206 kJ/mol
Kinetic Energy: 34.094240218400955 kJ/mol
Temperature: 170.85810685247952 K
Total Energy: -2899488.7447296022 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3098 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899519.07293752 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.07293752 kJ/mol
Kinetic Energy: 30.798142824321985 kJ/mol
Temperature: 154.34021535097662 K
Total Energy: -2899488.274794696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3100 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899521.714677715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.714677715 kJ/mol
Kinetic Energy: 32.60892090201378 kJ/mol
Temperature: 163.41465467863213 K
Total Energy: -2899489.105756813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3102 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899527.790740416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.790740416 kJ/mol
Kinetic Energy: 37.382109582424164 kJ/mol
Temperature: 187.33476483097542 K
Total Energy: -2899490.4086308335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3104 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899530.434320183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.434320183 kJ/mol
Kinetic Energy: 39.55353170633316 kJ/mol
Temperature: 198.21651702407596 K
Total Energy: -2899490.8807884767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3106 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899526.161533496 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.161533496 kJ/mol
Kinetic Energy: 34.70312359929085 kJ/mol
Temperature: 173.90943344272972 K
Total Energy: -2899491.4584098966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3108 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899520.6743455413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6743455413 kJ/mol
Kinetic Energy: 29.34858149290085 kJ/mol
Temperature: 147.07595888810621 K
Total Energy: -2899491.3257640484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3110 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899521.774853145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.774853145 kJ/mol
Kinetic Energy: 32.0018647313118 kJ/mol
Temperature: 160.37248487473437 K
Total Energy: -2899489.7729884135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3112 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899527.0323763913 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0323763913 kJ/mol
Kinetic Energy: 37.50149181485176 kJ/mol
Temperature: 187.9330307578223 K
Total Energy: -2899489.5308845765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3114 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899527.680433025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.680433025 kJ/mol
Kinetic Energy: 38.1029951274395 kJ/mol
Temperature: 190.94737325661097 K
Total Energy: -2899489.5774378977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3116 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899521.9589994457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9589994457 kJ/mol
Kinetic Energy: 34.02728737145662 kJ/mol
Temperature: 170.52258282836246 K
Total Energy: -2899487.931712074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3118 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899516.037204088 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.037204088 kJ/mol
Kinetic Energy: 27.921848729252815 kJ/mol
Temperature: 139.92610432558263 K
Total Energy: -2899488.115355359 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3120 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899515.27160125 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.27160125 kJ/mol
Kinetic Energy: 26.149642884731293 kJ/mol
Temperature: 131.04496388637068 K
Total Energy: -2899489.121958365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3122 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899519.212044311 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.212044311 kJ/mol
Kinetic Energy: 29.5337086468935 kJ/mol
Temperature: 148.00369550448346 K
Total Energy: -2899489.6783356643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3124 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899522.613176466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.613176466 kJ/mol
Kinetic Energy: 31.96792906522751 kJ/mol
Temperature: 160.2024214380718 K
Total Energy: -2899490.6452474007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3126 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899520.461738838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.461738838 kJ/mol
Kinetic Energy: 30.484617993235588 kJ/mol
Temperature: 152.7690332760127 K
Total Energy: -2899489.9771208446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3128 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899514.6924801324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.6924801324 kJ/mol
Kinetic Energy: 25.245479837059975 kJ/mol
Temperature: 126.5138880911191 K
Total Energy: -2899489.4470002954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3130 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899513.5823891307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.5823891307 kJ/mol
Kinetic Energy: 24.026189222931862 kJ/mol
Temperature: 120.40359835600745 K
Total Energy: -2899489.556199908 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3132 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899519.327589639 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.327589639 kJ/mol
Kinetic Energy: 29.22049678862095 kJ/mol
Temperature: 146.43408184524392 K
Total Energy: -2899490.1070928504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3134 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899523.623955726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.623955726 kJ/mol
Kinetic Energy: 33.88762632012367 kJ/mol
Temperature: 169.8226926803809 K
Total Energy: -2899489.736329406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3136 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899521.136186681 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.136186681 kJ/mol
Kinetic Energy: 31.860893115401268 kJ/mol
Temperature: 159.66602703141194 K
Total Energy: -2899489.275293566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.4275180654502271 kJ/mol
Step: 3138 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899515.87778321 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.87778321 kJ/mol
Kinetic Energy: 26.37954644858837 kJ/mol
Temperature: 132.19709068044597 K
Total Energy: -2899489.4982367614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3140 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899514.6913160677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.6913160677 kJ/mol
Kinetic Energy: 25.38976700603962 kJ/mol
Temperature: 127.23696132510368 K
Total Energy: -2899489.3015490617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3142 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899519.701557604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.701557604 kJ/mol
Kinetic Energy: 31.419945031404495 kJ/mol
Temperature: 157.45628267666737 K
Total Energy: -2899488.2816125727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3144 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899526.8399578747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8399578747 kJ/mol
Kinetic Energy: 38.24256765842438 kJ/mol
Temperature: 191.646819798312 K
Total Energy: -2899488.5973902163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3146 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899529.1333560324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1333560324 kJ/mol
Kinetic Energy: 40.422808945178986 kJ/mol
Temperature: 202.5727678866187 K
Total Energy: -2899488.7105470872 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3148 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899524.9612874743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9612874743 kJ/mol
Kinetic Energy: 36.527210146188736 kJ/mol
Temperature: 183.0505661426115 K
Total Energy: -2899488.434077328 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3150 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899522.2340629194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2340629194 kJ/mol
Kinetic Energy: 33.56438404973596 kJ/mol
Temperature: 168.20281313417726 K
Total Energy: -2899488.6696788697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3152 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899527.358094715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.358094715 kJ/mol
Kinetic Energy: 38.707269467413425 kJ/mol
Temperature: 193.9756023383007 K
Total Energy: -2899488.6508252476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3154 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899533.0606261133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0606261133 kJ/mol
Kinetic Energy: 45.40922519005835 kJ/mol
Temperature: 227.5614355947415 K
Total Energy: -2899487.6514009233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3156 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899542.4914699104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.4914699104 kJ/mol
Kinetic Energy: 32.42074592411518 kJ/mol
Temperature: 162.4716443556331 K
Total Energy: -2899510.0707239863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3158 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899536.9922987917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9922987917 kJ/mol
Kinetic Energy: 27.41923439502716 kJ/mol
Temperature: 137.40732892326798 K
Total Energy: -2899509.5730643966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3160 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899533.734321505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.734321505 kJ/mol
Kinetic Energy: 24.235045731067657 kJ/mol
Temperature: 121.45025102681963 K
Total Energy: -2899509.4992757738 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3162 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899534.908384894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.908384894 kJ/mol
Kinetic Energy: 25.57373321056366 kJ/mol
Temperature: 128.1588800195361 K
Total Energy: -2899509.3346516835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3164 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899535.102347469 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.102347469 kJ/mol
Kinetic Energy: 25.717435732483864 kJ/mol
Temperature: 128.87902338357452 K
Total Energy: -2899509.3849117365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3166 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899530.8084573564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8084573564 kJ/mol
Kinetic Energy: 21.152589201927185 kJ/mol
Temperature: 106.00298827362997 K
Total Energy: -2899509.6558681545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3168 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899525.0874008117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0874008117 kJ/mol
Kinetic Energy: 15.308774501085281 kJ/mol
Temperature: 76.717598419315 K
Total Energy: -2899509.7786263106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3170 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899522.770499544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.770499544 kJ/mol
Kinetic Energy: 12.448593214154243 kJ/mol
Temperature: 62.38423428480122 K
Total Energy: -2899510.32190633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3172 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899525.1277750996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1277750996 kJ/mol
Kinetic Energy: 14.833560779690742 kJ/mol
Temperature: 74.3361370267842 K
Total Energy: -2899510.29421432 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3174 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899529.3653367506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3653367506 kJ/mol
Kinetic Energy: 19.13444672524929 kJ/mol
Temperature: 95.88937375355454 K
Total Energy: -2899510.2308900254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3176 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899530.41982515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.41982515 kJ/mol
Kinetic Energy: 19.713841900229454 kJ/mol
Temperature: 98.7929246783569 K
Total Energy: -2899510.70598325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3178 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899527.2964368444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2964368444 kJ/mol
Kinetic Energy: 16.334306463599205 kJ/mol
Temperature: 81.85689609861242 K
Total Energy: -2899510.962130381 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3180 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899524.8886169265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8886169265 kJ/mol
Kinetic Energy: 13.993372086435556 kJ/mol
Temperature: 70.12565899269788 K
Total Energy: -2899510.89524484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3182 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899527.4567259313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4567259313 kJ/mol
Kinetic Energy: 17.079316303133965 kJ/mol
Temperature: 85.5903997623978 K
Total Energy: -2899510.377409628 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3184 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899531.263630235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.263630235 kJ/mol
Kinetic Energy: 20.868193052709103 kJ/mol
Temperature: 104.57778016398241 K
Total Energy: -2899510.3954371824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3186 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899530.964935225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.964935225 kJ/mol
Kinetic Energy: 21.434033911675215 kJ/mol
Temperature: 107.41340569261797 K
Total Energy: -2899509.5309013133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3188 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899526.848453404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.848453404 kJ/mol
Kinetic Energy: 17.82187882810831 kJ/mol
Temperature: 89.3116390809452 K
Total Energy: -2899509.026574576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3190 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899523.9708343633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9708343633 kJ/mol
Kinetic Energy: 14.47557433694601 kJ/mol
Temperature: 72.54214233752266 K
Total Energy: -2899509.4952600263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3192 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899525.8053478166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8053478166 kJ/mol
Kinetic Energy: 16.81692385673523 kJ/mol
Temperature: 84.27545986765621 K
Total Energy: -2899508.98842396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3194 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899530.9254881917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9254881917 kJ/mol
Kinetic Energy: 21.75445157289505 kJ/mol
Temperature: 109.0191301389593 K
Total Energy: -2899509.1710366188 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3196 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899534.152442739 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.152442739 kJ/mol
Kinetic Energy: 25.336700156331062 kJ/mol
Temperature: 126.97102486722257 K
Total Energy: -2899508.8157425825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3198 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899531.88209694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.88209694 kJ/mol
Kinetic Energy: 22.806526869535446 kJ/mol
Temperature: 114.29144570600992 K
Total Energy: -2899509.0755700707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3200 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899528.2848424413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2848424413 kJ/mol
Kinetic Energy: 19.06745931506157 kJ/mol
Temperature: 95.55367652099244 K
Total Energy: -2899509.2173831263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3202 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899529.997788698 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.997788698 kJ/mol
Kinetic Energy: 20.783890694379807 kJ/mol
Temperature: 104.15531169848573 K
Total Energy: -2899509.2138980036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3204 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899534.644957066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.644957066 kJ/mol
Kinetic Energy: 25.04230596125126 kJ/mol
Temperature: 125.49571306917441 K
Total Energy: -2899509.602651105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3206 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899535.7180894404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7180894404 kJ/mol
Kinetic Energy: 25.51308224350214 kJ/mol
Temperature: 127.85493690936494 K
Total Energy: -2899510.205007197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3208 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899532.39841993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.39841993 kJ/mol
Kinetic Energy: 22.09672051668167 kJ/mol
Temperature: 110.73435896925943 K
Total Energy: -2899510.3016994135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3210 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899528.7155939005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7155939005 kJ/mol
Kinetic Energy: 18.63267582654953 kJ/mol
Temperature: 93.37482510028265 K
Total Energy: -2899510.082918074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3212 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899528.632706208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.632706208 kJ/mol
Kinetic Energy: 19.664925307035446 kJ/mol
Temperature: 98.54778660068564 K
Total Energy: -2899508.967780901 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3214 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899532.1951980414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1951980414 kJ/mol
Kinetic Energy: 22.594955265522003 kJ/mol
Temperature: 113.23118674455726 K
Total Energy: -2899509.600242776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3216 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899535.351179777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.351179777 kJ/mol
Kinetic Energy: 24.829722329974174 kJ/mol
Temperature: 124.43038248678985 K
Total Energy: -2899510.521457447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3218 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899534.0568895224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0568895224 kJ/mol
Kinetic Energy: 23.806625120341778 kJ/mol
Temperature: 119.30328620178445 K
Total Energy: -2899510.250264402 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3220 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899529.875111649 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.875111649 kJ/mol
Kinetic Energy: 19.410913333296776 kJ/mol
Temperature: 97.2748441719106 K
Total Energy: -2899510.4641983155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3222 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899528.9930198826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9930198826 kJ/mol
Kinetic Energy: 18.709521859884262 kJ/mol
Temperature: 93.75992732548517 K
Total Energy: -2899510.2834980227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3224 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899532.600742866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.600742866 kJ/mol
Kinetic Energy: 21.729065217077732 kJ/mol
Temperature: 108.8919102722884 K
Total Energy: -2899510.8716776487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3226 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899535.5372178974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5372178974 kJ/mol
Kinetic Energy: 23.952163845300674 kJ/mol
Temperature: 120.03263141848119 K
Total Energy: -2899511.585054052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3228 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899534.2467940575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2467940575 kJ/mol
Kinetic Energy: 22.481453709304333 kJ/mol
Temperature: 112.6623909334192 K
Total Energy: -2899511.7653403482 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3230 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899530.5679640397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5679640397 kJ/mol
Kinetic Energy: 19.103829860687256 kJ/mol
Temperature: 95.73594198668371 K
Total Energy: -2899511.464134179 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3232 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899529.03552445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.03552445 kJ/mol
Kinetic Energy: 17.097913645207882 kJ/mol
Temperature: 85.68359751776302 K
Total Energy: -2899511.9376108046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3234 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899531.5997901564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5997901564 kJ/mol
Kinetic Energy: 19.32779684662819 kJ/mol
Temperature: 96.85831852213943 K
Total Energy: -2899512.2719933097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3236 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899535.802858356 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.802858356 kJ/mol
Kinetic Energy: 24.45515798777342 kJ/mol
Temperature: 122.55331017214341 K
Total Energy: -2899511.347700368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3238 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899536.8000427843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8000427843 kJ/mol
Kinetic Energy: 25.7834208086133 kJ/mol
Temperature: 129.2096975712312 K
Total Energy: -2899511.0166219757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3240 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899533.4775087005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4775087005 kJ/mol
Kinetic Energy: 22.864715859293938 kJ/mol
Temperature: 114.58305099083537 K
Total Energy: -2899510.612792841 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3242 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899531.213987379 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.213987379 kJ/mol
Kinetic Energy: 20.98377737402916 kJ/mol
Temperature: 105.15701343611485 K
Total Energy: -2899510.230210005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3244 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899534.119985699 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.119985699 kJ/mol
Kinetic Energy: 24.128976821899414 kJ/mol
Temperature: 120.91870279754973 K
Total Energy: -2899509.9910088773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3246 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899538.172018937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.172018937 kJ/mol
Kinetic Energy: 27.724735468626022 kJ/mol
Temperature: 138.938301156177 K
Total Energy: -2899510.447283468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3248 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899538.438583678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.438583678 kJ/mol
Kinetic Energy: 28.342262372374535 kJ/mol
Temperature: 142.03294344851352 K
Total Energy: -2899510.0963213057 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3250 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899535.5192073598 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5192073598 kJ/mol
Kinetic Energy: 25.769287928938866 kJ/mol
Temperature: 129.1388727911487 K
Total Energy: -2899509.749919431 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3252 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899533.278735363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.278735363 kJ/mol
Kinetic Energy: 23.411816272884607 kJ/mol
Temperature: 117.32476162364368 K
Total Energy: -2899509.86691909 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3254 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899534.375570711 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.375570711 kJ/mol
Kinetic Energy: 23.62591253221035 kJ/mol
Temperature: 118.3976725117664 K
Total Energy: -2899510.749658179 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3256 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899537.884383551 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.884383551 kJ/mol
Kinetic Energy: 26.898817360401154 kJ/mol
Temperature: 134.79933799165042 K
Total Energy: -2899510.9855661904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3258 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899539.572297602 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.572297602 kJ/mol
Kinetic Energy: 28.663480430841446 kJ/mol
Temperature: 143.64267896409967 K
Total Energy: -2899510.908817171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3260 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899536.5932644443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5932644443 kJ/mol
Kinetic Energy: 26.016191659495234 kJ/mol
Temperature: 130.37619333876745 K
Total Energy: -2899510.577072785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3262 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899532.0178242973 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0178242973 kJ/mol
Kinetic Energy: 21.622500896453857 kJ/mol
Temperature: 108.35787936374834 K
Total Energy: -2899510.395323401 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3264 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899531.221960476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.221960476 kJ/mol
Kinetic Energy: 21.64455059170723 kJ/mol
Temperature: 108.46837806275241 K
Total Energy: -2899509.5774098844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3266 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899533.734271176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.734271176 kJ/mol
Kinetic Energy: 23.904140174388885 kJ/mol
Temperature: 119.79196808521628 K
Total Energy: -2899509.830131002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3268 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899534.045409672 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.045409672 kJ/mol
Kinetic Energy: 24.645341530442238 kJ/mol
Temperature: 123.50638611244123 K
Total Energy: -2899509.4000681415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3270 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899530.6359609487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6359609487 kJ/mol
Kinetic Energy: 21.75903584063053 kJ/mol
Temperature: 109.04210350048817 K
Total Energy: -2899508.876925108 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3272 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899526.3784877625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3784877625 kJ/mol
Kinetic Energy: 17.729666829109192 kJ/mol
Temperature: 88.8495326524943 K
Total Energy: -2899508.6488209334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3274 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899524.926684126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.926684126 kJ/mol
Kinetic Energy: 16.204719945788383 kJ/mol
Temperature: 81.20749294532519 K
Total Energy: -2899508.72196418 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3276 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899527.439176839 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.439176839 kJ/mol
Kinetic Energy: 17.98244303651154 kJ/mol
Temperature: 90.11628222595468 K
Total Energy: -2899509.4567338023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3278 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899530.632032584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.632032584 kJ/mol
Kinetic Energy: 20.984106920659542 kJ/mol
Temperature: 105.1586649090037 K
Total Energy: -2899509.6479256633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3280 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899530.2290084786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2290084786 kJ/mol
Kinetic Energy: 20.32359977066517 kJ/mol
Temperature: 101.84863364015443 K
Total Energy: -2899509.905408708 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3282 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899526.8417048873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8417048873 kJ/mol
Kinetic Energy: 17.93909776210785 kJ/mol
Temperature: 89.89906396626697 K
Total Energy: -2899508.902607125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3284 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899525.9645060524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9645060524 kJ/mol
Kinetic Energy: 17.64678004384041 kJ/mol
Temperature: 88.43415811640276 K
Total Energy: -2899508.3177260086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3286 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899529.0266892854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0266892854 kJ/mol
Kinetic Energy: 20.615961730480194 kJ/mol
Temperature: 103.31376119981526 K
Total Energy: -2899508.410727555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3288 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899531.5956019824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5956019824 kJ/mol
Kinetic Energy: 23.283939987421036 kJ/mol
Temperature: 116.6839290400262 K
Total Energy: -2899508.311661995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3290 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899530.189058767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.189058767 kJ/mol
Kinetic Energy: 23.4344622194767 kJ/mol
Temperature: 117.43824834567712 K
Total Energy: -2899506.7545965477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3292 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899526.324617613 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.324617613 kJ/mol
Kinetic Energy: 19.710566997528076 kJ/mol
Temperature: 98.77651300083896 K
Total Energy: -2899506.6140506156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3294 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899523.892153734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.892153734 kJ/mol
Kinetic Energy: 18.048537850379944 kJ/mol
Temperature: 90.447506347624 K
Total Energy: -2899505.8436158835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3296 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899525.096096045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.096096045 kJ/mol
Kinetic Energy: 19.317741706967354 kJ/mol
Temperature: 96.80792871683558 K
Total Energy: -2899505.778354338 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3298 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899528.088775347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.088775347 kJ/mol
Kinetic Energy: 21.723080039024353 kJ/mol
Temperature: 108.86191646146216 K
Total Energy: -2899506.365695308 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3300 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899528.830521487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.830521487 kJ/mol
Kinetic Energy: 22.63666270673275 kJ/mol
Temperature: 113.44019725194154 K
Total Energy: -2899506.1938587804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3302 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899525.454745037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.454745037 kJ/mol
Kinetic Energy: 19.707311391830444 kJ/mol
Temperature: 98.7601980273246 K
Total Energy: -2899505.747433645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3304 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899522.7225405397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7225405397 kJ/mol
Kinetic Energy: 16.97344033420086 kJ/mol
Temperature: 85.05981842381384 K
Total Energy: -2899505.7491002055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3306 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899525.033105222 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.033105222 kJ/mol
Kinetic Energy: 19.028075709939003 kJ/mol
Temperature: 95.35631156523561 K
Total Energy: -2899506.005029512 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3308 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899529.762931133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.762931133 kJ/mol
Kinetic Energy: 23.813827455043793 kJ/mol
Temperature: 119.33937960830183 K
Total Energy: -2899505.949103678 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.8369483274037788 kJ/mol
Step: 3310 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899531.6075564777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6075564777 kJ/mol
Kinetic Energy: 25.62589219212532 kJ/mol
Temperature: 128.42026683407988 K
Total Energy: -2899505.9816642855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3312 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899530.0412685247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0412685247 kJ/mol
Kinetic Energy: 23.38271626830101 kJ/mol
Temperature: 117.17893137018437 K
Total Energy: -2899506.6585522564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3314 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899528.7020757636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7020757636 kJ/mol
Kinetic Energy: 22.209546089172363 kJ/mol
Temperature: 111.29976719061358 K
Total Energy: -2899506.4925296744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3316 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899530.4234318445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4234318445 kJ/mol
Kinetic Energy: 24.302240759134293 kJ/mol
Temperature: 121.7869887048503 K
Total Energy: -2899506.1211910853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3318 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899534.839717624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.839717624 kJ/mol
Kinetic Energy: 28.851516380906105 kJ/mol
Temperature: 144.58499257022353 K
Total Energy: -2899505.988201243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3320 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899538.285034336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.285034336 kJ/mol
Kinetic Energy: 32.55198150873184 kJ/mol
Temperature: 163.1293115567687 K
Total Energy: -2899505.7330528274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3322 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899536.6400952465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6400952465 kJ/mol
Kinetic Energy: 30.683889508247375 kJ/mol
Temperature: 153.7676522094877 K
Total Energy: -2899505.9562057382 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3324 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899532.337219026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.337219026 kJ/mol
Kinetic Energy: 26.64263805747032 kJ/mol
Temperature: 133.51553432178812 K
Total Energy: -2899505.6945809685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3326 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899531.773513735 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.773513735 kJ/mol
Kinetic Energy: 25.577538043260574 kJ/mol
Temperature: 128.1779473607445 K
Total Energy: -2899506.1959756915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3328 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899535.4295706316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4295706316 kJ/mol
Kinetic Energy: 29.327891677618027 kJ/mol
Temperature: 146.97227502104522 K
Total Energy: -2899506.101678954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3330 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899537.40018482 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.40018482 kJ/mol
Kinetic Energy: 31.178739696741104 kJ/mol
Temperature: 156.2475187746326 K
Total Energy: -2899506.221445123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3332 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899535.588030616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.588030616 kJ/mol
Kinetic Energy: 29.14080747961998 kJ/mol
Temperature: 146.0347309758575 K
Total Energy: -2899506.447223136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3334 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899532.842651831 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.842651831 kJ/mol
Kinetic Energy: 26.327482491731644 kJ/mol
Temperature: 131.93618006777922 K
Total Energy: -2899506.5151693393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3336 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899532.5571035156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5571035156 kJ/mol
Kinetic Energy: 26.28965938091278 kJ/mol
Temperature: 131.74663529222812 K
Total Energy: -2899506.2674441347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3338 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899535.90703754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.90703754 kJ/mol
Kinetic Energy: 29.943240642547607 kJ/mol
Temperature: 150.05600290376123 K
Total Energy: -2899505.9637968973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3340 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899539.9120961684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.9120961684 kJ/mol
Kinetic Energy: 34.14503707922995 kJ/mol
Temperature: 171.11266760584124 K
Total Energy: -2899505.767059089 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3342 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899540.1188931335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1188931335 kJ/mol
Kinetic Energy: 34.38081382634118 kJ/mol
Temperature: 172.29422696581545 K
Total Energy: -2899505.738079307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3344 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899536.06192141 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.06192141 kJ/mol
Kinetic Energy: 29.738707460463047 kJ/mol
Temperature: 149.03101592485737 K
Total Energy: -2899506.3232139493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3346 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899533.390487557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.390487557 kJ/mol
Kinetic Energy: 27.99368281662464 kJ/mol
Temperature: 140.2860899447724 K
Total Energy: -2899505.39680474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3348 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899534.5245219795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5245219795 kJ/mol
Kinetic Energy: 28.14023293554783 kJ/mol
Temperature: 141.02050360871755 K
Total Energy: -2899506.384289044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3350 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899535.644468746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.644468746 kJ/mol
Kinetic Energy: 29.692056596279144 kJ/mol
Temperature: 148.7972322040167 K
Total Energy: -2899505.95241215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.09907617309173752 kJ/mol
Step: 3352 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899533.2022300223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2022300223 kJ/mol
Kinetic Energy: 27.818032830953598 kJ/mol
Temperature: 139.40584671811084 K
Total Energy: -2899505.3841971913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3354 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899528.7757621557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7757621557 kJ/mol
Kinetic Energy: 24.387396544218063 kJ/mol
Temperature: 122.21373398891437 K
Total Energy: -2899504.3883656114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3356 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899526.365417144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.365417144 kJ/mol
Kinetic Energy: 22.403377532958984 kJ/mol
Temperature: 112.27112403334478 K
Total Energy: -2899503.962039611 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3358 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899528.318827107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.318827107 kJ/mol
Kinetic Energy: 23.624086692929268 kJ/mol
Temperature: 118.38852259550535 K
Total Energy: -2899504.694740414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3360 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899532.5092344135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5092344135 kJ/mol
Kinetic Energy: 27.696550518274307 kJ/mol
Temperature: 138.79705655802854 K
Total Energy: -2899504.812683895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3362 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899534.1862539044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1862539044 kJ/mol
Kinetic Energy: 29.463064521551132 kJ/mol
Temperature: 147.64967319928095 K
Total Energy: -2899504.723189383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3364 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899531.2378515084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2378515084 kJ/mol
Kinetic Energy: 26.780868768692017 kJ/mol
Temperature: 134.20825653753246 K
Total Energy: -2899504.4569827397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3366 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899528.576041133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.576041133 kJ/mol
Kinetic Energy: 24.399929955601692 kJ/mol
Temperature: 122.27654327657388 K
Total Energy: -2899504.1761111775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3368 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899530.6407478354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6407478354 kJ/mol
Kinetic Energy: 27.165346775203943 kJ/mol
Temperature: 136.13500967525422 K
Total Energy: -2899503.47540106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3370 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899534.158842596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.158842596 kJ/mol
Kinetic Energy: 30.877283595502377 kJ/mol
Temperature: 154.73681730638341 K
Total Energy: -2899503.2815590007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3372 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899533.8584820665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8584820665 kJ/mol
Kinetic Energy: 30.885726183652878 kJ/mol
Temperature: 154.7791260546966 K
Total Energy: -2899502.972755883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3374 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899529.7794275535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7794275535 kJ/mol
Kinetic Energy: 27.807451710104942 kJ/mol
Temperature: 139.3528210379667 K
Total Energy: -2899501.9719758434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3376 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899526.3093939084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3093939084 kJ/mol
Kinetic Energy: 24.22830706834793 kJ/mol
Temperature: 121.41648124202213 K
Total Energy: -2899502.08108684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3378 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899526.5648252023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5648252023 kJ/mol
Kinetic Energy: 24.418584376573563 kJ/mol
Temperature: 122.37002707416742 K
Total Energy: -2899502.1462408258 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3380 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899529.9776211977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9776211977 kJ/mol
Kinetic Energy: 28.094877049326897 kJ/mol
Temperature: 140.79320947326582 K
Total Energy: -2899501.8827441484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3382 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899531.366105082 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.366105082 kJ/mol
Kinetic Energy: 28.674404561519623 kJ/mol
Temperature: 143.69742358591046 K
Total Energy: -2899502.6917005205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3384 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899527.7378960354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7378960354 kJ/mol
Kinetic Energy: 25.48422070592642 kJ/mol
Temperature: 127.71030169709884 K
Total Energy: -2899502.2536753295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3386 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899523.0613158774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0613158774 kJ/mol
Kinetic Energy: 21.262796089053154 kJ/mol
Temperature: 106.55527335098698 K
Total Energy: -2899501.7985197883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3388 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899523.2903364836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2903364836 kJ/mol
Kinetic Energy: 21.64670719206333 kJ/mol
Temperature: 108.47918553790717 K
Total Energy: -2899501.6436292916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3390 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899526.9973141714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9973141714 kJ/mol
Kinetic Energy: 25.109617337584496 kJ/mol
Temperature: 125.83303380887298 K
Total Energy: -2899501.887696834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3392 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899528.3867271873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3867271873 kJ/mol
Kinetic Energy: 26.52558195590973 kJ/mol
Temperature: 132.92892544650425 K
Total Energy: -2899501.8611452314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3394 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899526.2396115283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2396115283 kJ/mol
Kinetic Energy: 24.570203214883804 kJ/mol
Temperature: 123.12984185551805 K
Total Energy: -2899501.6694083135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3396 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899523.811041564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.811041564 kJ/mol
Kinetic Energy: 21.84223462641239 kJ/mol
Temperature: 109.45904157976648 K
Total Energy: -2899501.968806938 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3398 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899524.61602632 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.61602632 kJ/mol
Kinetic Energy: 22.974232971668243 kJ/mol
Temperature: 115.13187936678274 K
Total Energy: -2899501.6417933484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3400 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899528.9931381065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9931381065 kJ/mol
Kinetic Energy: 27.56753161549568 kJ/mol
Temperature: 138.15049792126965 K
Total Energy: -2899501.425606491 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3402 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899532.45890627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.45890627 kJ/mol
Kinetic Energy: 31.26159079372883 kJ/mol
Temperature: 156.6627144643237 K
Total Energy: -2899501.1973154764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3404 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899531.0011477866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0011477866 kJ/mol
Kinetic Energy: 29.319997549057007 kJ/mol
Temperature: 146.93271479466839 K
Total Energy: -2899501.6811502376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3406 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899526.853645172 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.853645172 kJ/mol
Kinetic Energy: 25.751964017748833 kJ/mol
Temperature: 129.05205664125805 K
Total Energy: -2899501.101681154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3408 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899525.854266959 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.854266959 kJ/mol
Kinetic Energy: 24.223538525402546 kJ/mol
Temperature: 121.3925844132653 K
Total Energy: -2899501.6307284334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3410 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899528.4393365066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4393365066 kJ/mol
Kinetic Energy: 26.071952760219574 kJ/mol
Temperature: 130.65563162642957 K
Total Energy: -2899502.3673837464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3412 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899530.1150068366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1150068366 kJ/mol
Kinetic Energy: 27.943113759160042 kJ/mol
Temperature: 140.03267079337414 K
Total Energy: -2899502.1718930774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3414 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899528.142339465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.142339465 kJ/mol
Kinetic Energy: 25.588115364313126 kJ/mol
Temperature: 128.23095399878756 K
Total Energy: -2899502.554224101 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3416 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899525.3863401944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3863401944 kJ/mol
Kinetic Energy: 23.043834298849106 kJ/mol
Temperature: 115.48067584737197 K
Total Energy: -2899502.3425058955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3418 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899525.790521806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.790521806 kJ/mol
Kinetic Energy: 23.759550258517265 kJ/mol
Temperature: 119.06737768116173 K
Total Energy: -2899502.0309715476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3420 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 59.15977129340172 kJ/mol
Temperature: 296.47020905193676 K
Total Energy: -2899484.8330563107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3422 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899541.182698768 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.182698768 kJ/mol
Kinetic Energy: 50.96674316376448 kJ/mol
Temperature: 255.41209288182128 K
Total Energy: -2899490.2159556043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3424 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899534.035856314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.035856314 kJ/mol
Kinetic Energy: 43.41332186758518 kJ/mol
Temperature: 217.55926921843113 K
Total Energy: -2899490.6225344464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3426 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899527.8810927956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8810927956 kJ/mol
Kinetic Energy: 36.883131578564644 kJ/mol
Temperature: 184.83421234602946 K
Total Energy: -2899490.997961217 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3428 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899524.109966202 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.109966202 kJ/mol
Kinetic Energy: 33.189823389053345 kJ/mol
Temperature: 166.32575926889984 K
Total Energy: -2899490.920142813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3430 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899520.361691271 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.361691271 kJ/mol
Kinetic Energy: 29.635407149791718 kJ/mol
Temperature: 148.51334210647877 K
Total Energy: -2899490.726284121 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3432 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899514.9344372535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.9344372535 kJ/mol
Kinetic Energy: 24.191351115703583 kJ/mol
Temperature: 121.2312820979645 K
Total Energy: -2899490.743086138 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3434 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899509.0536965635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.0536965635 kJ/mol
Kinetic Energy: 18.28896813094616 kJ/mol
Temperature: 91.65238618376075 K
Total Energy: -2899490.7647284325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3436 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899506.62875642 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.62875642 kJ/mol
Kinetic Energy: 16.965974483639002 kJ/mol
Temperature: 85.02240444758586 K
Total Energy: -2899489.6627819366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3438 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899509.969618332 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.969618332 kJ/mol
Kinetic Energy: 20.50564157962799 kJ/mol
Temperature: 102.76090851849597 K
Total Energy: -2899489.4639767525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3440 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899516.123834215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.123834215 kJ/mol
Kinetic Energy: 26.647227883338928 kJ/mol
Temperature: 133.53853553705702 K
Total Energy: -2899489.4766063318 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3442 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899519.6743012858 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.6743012858 kJ/mol
Kinetic Energy: 30.248165294528008 kJ/mol
Temperature: 151.58408648727234 K
Total Energy: -2899489.4261359912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3444 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899520.816878233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.816878233 kJ/mol
Kinetic Energy: 31.300619274377823 kJ/mol
Temperature: 156.85829976771512 K
Total Energy: -2899489.5162589587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3446 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899523.066724616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.066724616 kJ/mol
Kinetic Energy: 33.322214275598526 kJ/mol
Temperature: 166.9892160901908 K
Total Energy: -2899489.7445103405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3448 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899526.8884630497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8884630497 kJ/mol
Kinetic Energy: 36.48619410395622 kJ/mol
Temperature: 182.84502047620165 K
Total Energy: -2899490.4022689457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3450 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899529.699847169 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.699847169 kJ/mol
Kinetic Energy: 39.50327616930008 kJ/mol
Temperature: 197.96466903270488 K
Total Energy: -2899490.196571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3452 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899529.118189984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.118189984 kJ/mol
Kinetic Energy: 39.679888874292374 kJ/mol
Temperature: 198.8497367810336 K
Total Energy: -2899489.4383011097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3454 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899525.5190776023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5190776023 kJ/mol
Kinetic Energy: 35.685670495033264 kJ/mol
Temperature: 178.83331798818222 K
Total Energy: -2899489.8334071073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3456 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899522.015084155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.015084155 kJ/mol
Kinetic Energy: 33.000935554504395 kJ/mol
Temperature: 165.3791765730614 K
Total Energy: -2899489.0141486004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3458 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899522.240369364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.240369364 kJ/mol
Kinetic Energy: 33.38418737053871 kJ/mol
Temperature: 167.2997848434301 K
Total Energy: -2899488.8561819936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3460 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899524.3782892814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3782892814 kJ/mol
Kinetic Energy: 35.02474647760391 kJ/mol
Temperature: 175.52119765149357 K
Total Energy: -2899489.353542804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3462 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899523.3824487664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3824487664 kJ/mol
Kinetic Energy: 33.65465196967125 kJ/mol
Temperature: 168.6551771056533 K
Total Energy: -2899489.7277967967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3464 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899519.3129391135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.3129391135 kJ/mol
Kinetic Energy: 29.97200194746256 kJ/mol
Temperature: 150.20013581527053 K
Total Energy: -2899489.340937166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3466 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899516.727621653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.727621653 kJ/mol
Kinetic Energy: 27.502418100833893 kJ/mol
Temperature: 137.8241914315412 K
Total Energy: -2899489.2252035523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3468 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899518.247233199 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.247233199 kJ/mol
Kinetic Energy: 29.139686048030853 kJ/mol
Temperature: 146.02911109176404 K
Total Energy: -2899489.107547151 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3470 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899521.8385570217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8385570217 kJ/mol
Kinetic Energy: 32.68789726495743 kJ/mol
Temperature: 163.8104327271297 K
Total Energy: -2899489.1506597567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3472 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899524.127897039 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.127897039 kJ/mol
Kinetic Energy: 34.30793830752373 kJ/mol
Temperature: 171.92902237110144 K
Total Energy: -2899489.8199587315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3474 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899523.1112539675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1112539675 kJ/mol
Kinetic Energy: 34.011553198099136 kJ/mol
Temperature: 170.44373340818098 K
Total Energy: -2899489.0997007694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3476 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899520.0506705344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0506705344 kJ/mol
Kinetic Energy: 30.282836988568306 kJ/mol
Temperature: 151.7578384162535 K
Total Energy: -2899489.767833546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3478 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899518.8844644367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8844644367 kJ/mol
Kinetic Energy: 29.692384973168373 kJ/mol
Temperature: 148.79887781492542 K
Total Energy: -2899489.1920794635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3480 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899520.7131313267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7131313267 kJ/mol
Kinetic Energy: 30.8967307433486 kJ/mol
Temperature: 154.8342737343138 K
Total Energy: -2899489.8164005834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3482 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899521.911527227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.911527227 kJ/mol
Kinetic Energy: 32.12979798018932 kJ/mol
Temperature: 161.01360292184967 K
Total Energy: -2899489.781729247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3484 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899518.797714237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.797714237 kJ/mol
Kinetic Energy: 29.638273131102324 kJ/mol
Temperature: 148.52770453655108 K
Total Energy: -2899489.159441106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3486 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899513.512304607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.512304607 kJ/mol
Kinetic Energy: 23.95043300651014 kJ/mol
Temperature: 120.02395758275048 K
Total Energy: -2899489.5618716003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3488 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899510.9998458633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.9998458633 kJ/mol
Kinetic Energy: 21.963227212429047 kJ/mol
Temperature: 110.06537754905534 K
Total Energy: -2899489.036618651 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.7962486408952774 kJ/mol
Step: 3490 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899512.315895566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.315895566 kJ/mol
Kinetic Energy: 23.15247029811144 kJ/mol
Temperature: 116.02508865877616 K
Total Energy: -2899489.1634252677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3492 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899514.606526382 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.606526382 kJ/mol
Kinetic Energy: 25.44966885447502 kJ/mol
Temperature: 127.5371503410511 K
Total Energy: -2899489.1568575273 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3494 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899514.8468728373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.8468728373 kJ/mol
Kinetic Energy: 26.259911060333252 kJ/mol
Temperature: 131.59755610161704 K
Total Energy: -2899488.586961777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3496 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899513.023599485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.023599485 kJ/mol
Kinetic Energy: 24.27210083603859 kJ/mol
Temperature: 121.63594705770335 K
Total Energy: -2899488.751498649 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3498 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899512.967407108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.967407108 kJ/mol
Kinetic Energy: 23.77237629890442 kJ/mol
Temperature: 119.1316534346299 K
Total Energy: -2899489.195030809 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3500 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899516.9480332197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9480332197 kJ/mol
Kinetic Energy: 27.71543249487877 kJ/mol
Temperature: 138.89168071611522 K
Total Energy: -2899489.232600725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3502 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899522.168233249 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.168233249 kJ/mol
Kinetic Energy: 32.24546608328819 kJ/mol
Temperature: 161.59325605364242 K
Total Energy: -2899489.9227671656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3504 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899524.1270285994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1270285994 kJ/mol
Kinetic Energy: 34.35341112315655 kJ/mol
Temperature: 172.1569024805424 K
Total Energy: -2899489.773617476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3506 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899522.616713675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.616713675 kJ/mol
Kinetic Energy: 32.63352532684803 kJ/mol
Temperature: 163.53795601693577 K
Total Energy: -2899489.9831883484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3508 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899521.3478103965 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3478103965 kJ/mol
Kinetic Energy: 31.898031309247017 kJ/mol
Temperature: 159.85213944957283 K
Total Energy: -2899489.449779087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3510 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899522.6835138225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6835138225 kJ/mol
Kinetic Energy: 33.96359843760729 kJ/mol
Temperature: 170.20341540901995 K
Total Energy: -2899488.719915385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3512 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899525.0971321505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0971321505 kJ/mol
Kinetic Energy: 36.17482762783766 kJ/mol
Temperature: 181.28465466936274 K
Total Energy: -2899488.9223045227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3514 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899525.4476008844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4476008844 kJ/mol
Kinetic Energy: 37.10845177620649 kJ/mol
Temperature: 185.9633702964077 K
Total Energy: -2899488.339149108 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3516 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899522.378671545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.378671545 kJ/mol
Kinetic Energy: 33.68505726009607 kJ/mol
Temperature: 168.80754860086796 K
Total Energy: -2899488.693614285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3518 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899518.075355771 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.075355771 kJ/mol
Kinetic Energy: 30.1862149015069 kJ/mol
Temperature: 151.2736315012527 K
Total Energy: -2899487.8891408695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.6987479199378439 kJ/mol
Step: 3520 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899516.0712246783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.0712246783 kJ/mol
Kinetic Energy: 28.002123825252056 kJ/mol
Temperature: 140.32839077754554 K
Total Energy: -2899488.069100853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3522 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899516.9475615122 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9475615122 kJ/mol
Kinetic Energy: 28.906632512807846 kJ/mol
Temperature: 144.86119869458471 K
Total Energy: -2899488.0409289994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3524 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899517.0115776067 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.0115776067 kJ/mol
Kinetic Energy: 29.0719589702785 kJ/mol
Temperature: 145.6897071275375 K
Total Energy: -2899487.9396186364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3526 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899513.7334947446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.7334947446 kJ/mol
Kinetic Energy: 26.26006679330021 kJ/mol
Temperature: 131.59833653372928 K
Total Energy: -2899487.4734279513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3528 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899510.310768118 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.310768118 kJ/mol
Kinetic Energy: 22.378722137771547 kJ/mol
Temperature: 112.14756726485717 K
Total Energy: -2899487.9320459804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3530 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899511.1568878307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.1568878307 kJ/mol
Kinetic Energy: 22.67027629725635 kJ/mol
Temperature: 113.60864665584634 K
Total Energy: -2899488.4866115334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3532 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899515.868493116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.868493116 kJ/mol
Kinetic Energy: 27.202659241855145 kJ/mol
Temperature: 136.32199543511226 K
Total Energy: -2899488.665833874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3534 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899520.877418309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.877418309 kJ/mol
Kinetic Energy: 31.755683057010174 kJ/mol
Temperature: 159.1387828023753 K
Total Energy: -2899489.121735252 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3536 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899523.1983491597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1983491597 kJ/mol
Kinetic Energy: 34.44589300826192 kJ/mol
Temperature: 172.6203614022263 K
Total Energy: -2899488.7524561514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3538 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899522.776883432 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.776883432 kJ/mol
Kinetic Energy: 34.09998753294349 kJ/mol
Temperature: 170.88690864644627 K
Total Energy: -2899488.676895899 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3540 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899523.4677831 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4677831 kJ/mol
Kinetic Energy: 34.17802036739886 kJ/mol
Temperature: 171.27795834522155 K
Total Energy: -2899489.2897627326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3542 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899527.132541512 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.132541512 kJ/mol
Kinetic Energy: 38.34574922546744 kJ/mol
Temperature: 192.16389855103154 K
Total Energy: -2899488.7867922867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3544 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899530.5600990118 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5600990118 kJ/mol
Kinetic Energy: 41.31748955883086 kJ/mol
Temperature: 207.0563239039096 K
Total Energy: -2899489.242609453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3546 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899529.3101719604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3101719604 kJ/mol
Kinetic Energy: 40.86064551770687 kJ/mol
Temperature: 204.76691937419218 K
Total Energy: -2899488.4495264427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3548 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899524.1640255065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1640255065 kJ/mol
Kinetic Energy: 36.51658168435097 kJ/mol
Temperature: 182.99730322029026 K
Total Energy: -2899487.647443822 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3550 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899520.546206774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.546206774 kJ/mol
Kinetic Energy: 33.01094388961792 kJ/mol
Temperature: 165.42933182448473 K
Total Energy: -2899487.5352628846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3552 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899521.322989743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.322989743 kJ/mol
Kinetic Energy: 34.82825720310211 kJ/mol
Temperature: 174.53652149378655 K
Total Energy: -2899486.49473254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3554 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899524.334923683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.334923683 kJ/mol
Kinetic Energy: 37.80210989713669 kJ/mol
Temperature: 189.43953262135713 K
Total Energy: -2899486.532813786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3556 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899525.1290502907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1290502907 kJ/mol
Kinetic Energy: 39.276003152132034 kJ/mol
Temperature: 196.8257248238521 K
Total Energy: -2899485.8530471385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3558 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899522.2978484062 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2978484062 kJ/mol
Kinetic Energy: 37.063443064689636 kJ/mol
Temperature: 185.7378159742589 K
Total Energy: -2899485.2344053416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3560 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899519.240865723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.240865723 kJ/mol
Kinetic Energy: 34.254051238298416 kJ/mol
Temperature: 171.6589755076815 K
Total Energy: -2899484.986814485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3562 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899520.9977546427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9977546427 kJ/mol
Kinetic Energy: 35.81931722164154 kJ/mol
Temperature: 179.50306826122093 K
Total Energy: -2899485.178437421 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3564 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899526.110736547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.110736547 kJ/mol
Kinetic Energy: 40.659911930561066 kJ/mol
Temperature: 203.76097348826718 K
Total Energy: -2899485.4508246165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3566 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899528.380306428 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.380306428 kJ/mol
Kinetic Energy: 42.71558532118797 kJ/mol
Temperature: 214.06266848365735 K
Total Energy: -2899485.6647211066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3568 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899525.5197045426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5197045426 kJ/mol
Kinetic Energy: 39.2070552110672 kJ/mol
Temperature: 196.4802026885515 K
Total Energy: -2899486.3126493315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3570 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899521.322765484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.322765484 kJ/mol
Kinetic Energy: 35.31040978431702 kJ/mol
Temperature: 176.95275592848014 K
Total Energy: -2899486.0123556997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3572 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899520.154541838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.154541838 kJ/mol
Kinetic Energy: 33.40154504776001 kJ/mol
Temperature: 167.3867702066583 K
Total Energy: -2899486.75299679 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3574 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899521.5806904193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5806904193 kJ/mol
Kinetic Energy: 35.14127779006958 kJ/mol
Temperature: 176.10517662592963 K
Total Energy: -2899486.439412629 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3576 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899522.0718779704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0718779704 kJ/mol
Kinetic Energy: 35.626402497291565 kJ/mol
Temperature: 178.53630541872135 K
Total Energy: -2899486.445475473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3578 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899519.0118993353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0118993353 kJ/mol
Kinetic Energy: 33.82042649388313 kJ/mol
Temperature: 169.4859309570304 K
Total Energy: -2899485.1914728414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3580 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899513.805348454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.805348454 kJ/mol
Kinetic Energy: 29.050057500600815 kJ/mol
Temperature: 145.5799512384945 K
Total Energy: -2899484.7552909534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3582 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899511.1735823266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.1735823266 kJ/mol
Kinetic Energy: 26.51432353258133 kJ/mol
Temperature: 132.87250556784699 K
Total Energy: -2899484.659258794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3584 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899512.819412967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.819412967 kJ/mol
Kinetic Energy: 28.339287728071213 kJ/mol
Temperature: 142.01803647035624 K
Total Energy: -2899484.480125239 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3586 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899514.609126146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.609126146 kJ/mol
Kinetic Energy: 30.933493331074715 kJ/mol
Temperature: 155.01850385945068 K
Total Energy: -2899483.675632815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3588 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899512.9970635255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.9970635255 kJ/mol
Kinetic Energy: 29.05882939696312 kJ/mol
Temperature: 145.62391026489803 K
Total Energy: -2899483.9382341285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3590 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899510.2114223004 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.2114223004 kJ/mol
Kinetic Energy: 26.650132905691862 kJ/mol
Temperature: 133.55309361538366 K
Total Energy: -2899483.5612893947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3592 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899510.4307159437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.4307159437 kJ/mol
Kinetic Energy: 26.896879956126213 kJ/mol
Temperature: 134.78962898436637 K
Total Energy: -2899483.5338359876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3594 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899514.6953587565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.6953587565 kJ/mol
Kinetic Energy: 30.996197879314423 kJ/mol
Temperature: 155.33273817981234 K
Total Energy: -2899483.699160877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3596 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899519.996238715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.996238715 kJ/mol
Kinetic Energy: 35.78649666905403 kJ/mol
Temperature: 179.3385930464916 K
Total Energy: -2899484.209742046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3598 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899522.8252873784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8252873784 kJ/mol
Kinetic Energy: 37.769318610429764 kJ/mol
Temperature: 189.27520406814367 K
Total Energy: -2899485.055968768 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3600 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899522.6336823925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6336823925 kJ/mol
Kinetic Energy: 37.10402575135231 kJ/mol
Temperature: 185.9411899450456 K
Total Energy: -2899485.529656641 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3602 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899523.229954628 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.229954628 kJ/mol
Kinetic Energy: 37.38535526394844 kJ/mol
Temperature: 187.3510300710022 K
Total Energy: -2899485.844599364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3604 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899527.6271451507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6271451507 kJ/mol
Kinetic Energy: 42.30432018637657 kJ/mol
Temperature: 212.0016757207102 K
Total Energy: -2899485.3228249643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3606 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899532.078746542 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.078746542 kJ/mol
Kinetic Energy: 46.296050399541855 kJ/mol
Temperature: 232.00562544706818 K
Total Energy: -2899485.7826961423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3608 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899531.7945743436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7945743436 kJ/mol
Kinetic Energy: 46.52228319644928 kJ/mol
Temperature: 233.13935675006647 K
Total Energy: -2899485.272291147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3610 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899526.591167964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.591167964 kJ/mol
Kinetic Energy: 41.91443506628275 kJ/mol
Temperature: 210.04782565446854 K
Total Energy: -2899484.6767328978 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3612 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899520.570557626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.570557626 kJ/mol
Kinetic Energy: 35.74911943823099 kJ/mol
Temperature: 179.15128273082235 K
Total Energy: -2899484.8214381877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3614 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899517.2926012133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.2926012133 kJ/mol
Kinetic Energy: 33.34352860413492 kJ/mol
Temperature: 167.09602961057524 K
Total Energy: -2899483.949072609 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3616 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899516.1196022183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.1196022183 kJ/mol
Kinetic Energy: 32.09224073588848 kJ/mol
Temperature: 160.8253904959756 K
Total Energy: -2899484.0273614824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.35148838833912693 kJ/mol
Step: 3618 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899513.792230038 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.792230038 kJ/mol
Kinetic Energy: 29.246087938547134 kJ/mol
Temperature: 146.56232800648868 K
Total Energy: -2899484.5461420994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3620 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899508.247325093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.247325093 kJ/mol
Kinetic Energy: 24.597207874059677 kJ/mol
Temperature: 123.2651716036934 K
Total Energy: -2899483.650117219 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3622 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899502.24791946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899502.24791946 kJ/mol
Kinetic Energy: 18.835854589939117 kJ/mol
Temperature: 94.39302461559659 K
Total Energy: -2899483.41206487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3624 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899502.2489714725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899502.2489714725 kJ/mol
Kinetic Energy: 18.67676831781864 kJ/mol
Temperature: 93.5957879238092 K
Total Energy: -2899483.5722031547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3626 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899508.3953232584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.3953232584 kJ/mol
Kinetic Energy: 24.443884439766407 kJ/mol
Temperature: 122.49681449845632 K
Total Energy: -2899483.9514388186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3628 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899514.6202560635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.6202560635 kJ/mol
Kinetic Energy: 31.303724110126495 kJ/mol
Temperature: 156.8738591805282 K
Total Energy: -2899483.3165319534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3630 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899517.138872318 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.138872318 kJ/mol
Kinetic Energy: 33.593628883361816 kJ/mol
Temperature: 168.34936917638618 K
Total Energy: -2899483.5452434346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3632 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899518.397208782 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.397208782 kJ/mol
Kinetic Energy: 34.71369108557701 kJ/mol
Temperature: 173.96239079533467 K
Total Energy: -2899483.6835176963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3634 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899521.772853223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.772853223 kJ/mol
Kinetic Energy: 37.664707750082016 kJ/mol
Temperature: 188.75096262909912 K
Total Energy: -2899484.108145473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3636 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899527.2519458877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2519458877 kJ/mol
Kinetic Energy: 42.68505185842514 kJ/mol
Temperature: 213.9096546722367 K
Total Energy: -2899484.5668940293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3638 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899531.2735500857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2735500857 kJ/mol
Kinetic Energy: 45.5515663176775 kJ/mol
Temperature: 228.2747565379995 K
Total Energy: -2899485.721983768 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3640 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899530.689655018 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.689655018 kJ/mol
Kinetic Energy: 45.28740254044533 kJ/mol
Temperature: 226.95093988780388 K
Total Energy: -2899485.4022524776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3642 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899526.137551284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.137551284 kJ/mol
Kinetic Energy: 41.11190338432789 kJ/mol
Temperature: 206.02606001342224 K
Total Energy: -2899485.0256478996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3644 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899522.5465101264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5465101264 kJ/mol
Kinetic Energy: 38.11602455377579 kJ/mol
Temperature: 191.01266824787436 K
Total Energy: -2899484.4304855727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3646 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899523.1216780134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1216780134 kJ/mol
Kinetic Energy: 39.36399042606354 kJ/mol
Temperature: 197.26665968424925 K
Total Energy: -2899483.7576875873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3648 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899524.528059424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.528059424 kJ/mol
Kinetic Energy: 40.108419716358185 kJ/mol
Temperature: 200.9972540136877 K
Total Energy: -2899484.4196397075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3650 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899523.3537848643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3537848643 kJ/mol
Kinetic Energy: 38.950896471738815 kJ/mol
Temperature: 195.1965020700598 K
Total Energy: -2899484.4028883926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3652 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899520.8278957354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8278957354 kJ/mol
Kinetic Energy: 36.467902556061745 kJ/mol
Temperature: 182.75335516192476 K
Total Energy: -2899484.3599931793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3654 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899520.5741712796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5741712796 kJ/mol
Kinetic Energy: 36.432780146598816 kJ/mol
Temperature: 182.5773445410547 K
Total Energy: -2899484.141391133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3656 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899524.2764873584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2764873584 kJ/mol
Kinetic Energy: 39.749432384967804 kJ/mol
Temperature: 199.19824352298664 K
Total Energy: -2899484.5270549734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3658 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899529.436746162 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.436746162 kJ/mol
Kinetic Energy: 45.67776399850845 kJ/mol
Temperature: 228.90717704943575 K
Total Energy: -2899483.7589821634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3660 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899531.899931569 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.899931569 kJ/mol
Kinetic Energy: 46.96154028177261 kJ/mol
Temperature: 235.3406269217765 K
Total Energy: -2899484.9383912873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3662 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899530.3065406834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3065406834 kJ/mol
Kinetic Energy: 45.604915618896484 kJ/mol
Temperature: 228.5421084587283 K
Total Energy: -2899484.7016250645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3664 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899527.624062142 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.624062142 kJ/mol
Kinetic Energy: 42.60991585254669 kJ/mol
Temperature: 213.53312198992398 K
Total Energy: -2899485.0141462893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3666 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899527.035862045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.035862045 kJ/mol
Kinetic Energy: 43.15317943692207 kJ/mol
Temperature: 216.25560493583149 K
Total Energy: -2899483.882682608 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3668 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899527.097298624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.097298624 kJ/mol
Kinetic Energy: 43.59771332144737 kJ/mol
Temperature: 218.4833189853377 K
Total Energy: -2899483.4995853025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3670 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899524.068815402 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.068815402 kJ/mol
Kinetic Energy: 40.9318505525589 kJ/mol
Temperature: 205.12375259221523 K
Total Energy: -2899483.1369648497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3672 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899517.8254626277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.8254626277 kJ/mol
Kinetic Energy: 34.3618578761816 kJ/mol
Temperature: 172.19923210049188 K
Total Energy: -2899483.4636047515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3674 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899512.358796688 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.358796688 kJ/mol
Kinetic Energy: 29.025488294661045 kJ/mol
Temperature: 145.45682639433173 K
Total Energy: -2899483.333308393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3676 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899511.7034756048 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.7034756048 kJ/mol
Kinetic Energy: 28.668163433670998 kJ/mol
Temperature: 143.66614712155726 K
Total Energy: -2899483.035312171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3678 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899514.888833975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.888833975 kJ/mol
Kinetic Energy: 31.466934219002724 kJ/mol
Temperature: 157.6917618539167 K
Total Energy: -2899483.421899756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3680 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899517.8139254684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.8139254684 kJ/mol
Kinetic Energy: 34.72351998090744 kJ/mol
Temperature: 174.01164681153713 K
Total Energy: -2899483.0904054875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3682 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899518.04688809 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.04688809 kJ/mol
Kinetic Energy: 34.70343452692032 kJ/mol
Temperature: 173.91099160932322 K
Total Energy: -2899483.3434535633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3684 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899517.657159243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.657159243 kJ/mol
Kinetic Energy: 34.98686841130257 kJ/mol
Temperature: 175.33137747488826 K
Total Energy: -2899482.6702908315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3686 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899520.6820240924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6820240924 kJ/mol
Kinetic Energy: 39.316084027290344 kJ/mol
Temperature: 197.0265840424964 K
Total Energy: -2899481.365940065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3688 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899526.3725078804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3725078804 kJ/mol
Kinetic Energy: 45.71324050426483 kJ/mol
Temperature: 229.08496217010267 K
Total Energy: -2899480.659267376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3690 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899529.398099861 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.398099861 kJ/mol
Kinetic Energy: 49.59842845797539 kJ/mol
Temperature: 248.55499154411928 K
Total Energy: -2899479.799671403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3692 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899527.2189453566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2189453566 kJ/mol
Kinetic Energy: 47.26521438360214 kJ/mol
Temperature: 236.8624435631316 K
Total Energy: -2899479.953730973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3694 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899523.3043307625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3043307625 kJ/mol
Kinetic Energy: 44.04544600844383 kJ/mol
Temperature: 220.72706334761568 K
Total Energy: -2899479.258884754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3696 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899521.90290481 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.90290481 kJ/mol
Kinetic Energy: 42.414161413908005 kJ/mol
Temperature: 212.5521283505431 K
Total Energy: -2899479.488743396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3698 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899543.297582323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.297582323 kJ/mol
Kinetic Energy: 40.38359093666077 kJ/mol
Temperature: 202.37623279309486 K
Total Energy: -2899502.9139913865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3700 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899539.7198736886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.7198736886 kJ/mol
Kinetic Energy: 36.112759962677956 kJ/mol
Temperature: 180.97361199183104 K
Total Energy: -2899503.607113726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3702 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899534.72367348 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.72367348 kJ/mol
Kinetic Energy: 31.086484495550394 kJ/mol
Temperature: 155.7851958449598 K
Total Energy: -2899503.6371889845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3704 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899529.9365735515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9365735515 kJ/mol
Kinetic Energy: 26.99596299044788 kJ/mol
Temperature: 135.28616856280996 K
Total Energy: -2899502.940610561 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3706 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899526.0686939596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0686939596 kJ/mol
Kinetic Energy: 22.958671137690544 kJ/mol
Temperature: 115.05389359922933 K
Total Energy: -2899503.110022822 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3708 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899523.08615446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.08615446 kJ/mol
Kinetic Energy: 19.67731136083603 kJ/mol
Temperature: 98.60985742819739 K
Total Energy: -2899503.408843099 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3710 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899520.5685118446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5685118446 kJ/mol
Kinetic Energy: 17.354689210653305 kJ/mol
Temperature: 86.97038926666087 K
Total Energy: -2899503.213822634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3712 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899519.104051354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.104051354 kJ/mol
Kinetic Energy: 15.558669239282608 kJ/mol
Temperature: 77.96990794747241 K
Total Energy: -2899503.5453821146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3714 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899519.575651985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.575651985 kJ/mol
Kinetic Energy: 16.03330498933792 kJ/mol
Temperature: 80.34847292441505 K
Total Energy: -2899503.542346996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3716 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899521.9232721515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9232721515 kJ/mol
Kinetic Energy: 18.113912418484688 kJ/mol
Temperature: 90.77512106703477 K
Total Energy: -2899503.809359733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3718 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899524.6170819025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6170819025 kJ/mol
Kinetic Energy: 20.339692752808332 kJ/mol
Temperature: 101.92928117607188 K
Total Energy: -2899504.2773891496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3720 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899526.3283315115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3283315115 kJ/mol
Kinetic Energy: 22.084700033068657 kJ/mol
Temperature: 110.67412014122236 K
Total Energy: -2899504.2436314784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3722 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899527.2676438205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2676438205 kJ/mol
Kinetic Energy: 22.954587258398533 kJ/mol
Temperature: 115.03342785838932 K
Total Energy: -2899504.313056562 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3724 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899528.3657557415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3657557415 kJ/mol
Kinetic Energy: 24.719356507062912 kJ/mol
Temperature: 123.87730092688294 K
Total Energy: -2899503.6463992344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3726 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899529.83569227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.83569227 kJ/mol
Kinetic Energy: 26.888732090592384 kJ/mol
Temperature: 134.7487971936862 K
Total Energy: -2899502.9469601796 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3728 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899531.0950406296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0950406296 kJ/mol
Kinetic Energy: 27.587610960006714 kJ/mol
Temperature: 138.25112250677196 K
Total Energy: -2899503.5074296696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3730 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899531.82507902 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.82507902 kJ/mol
Kinetic Energy: 27.750296652317047 kJ/mol
Temperature: 139.06639714618532 K
Total Energy: -2899504.074782368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3732 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899532.1700533996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1700533996 kJ/mol
Kinetic Energy: 28.143787696957588 kJ/mol
Temperature: 141.0383177556495 K
Total Energy: -2899504.0262657027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3734 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899532.9078449784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9078449784 kJ/mol
Kinetic Energy: 29.256960459053516 kJ/mol
Temperature: 146.61681399176172 K
Total Energy: -2899503.6508845193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3736 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899534.4342981116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4342981116 kJ/mol
Kinetic Energy: 31.549335353076458 kJ/mol
Temperature: 158.10470262280165 K
Total Energy: -2899502.8849627585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3738 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899536.091270876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.091270876 kJ/mol
Kinetic Energy: 33.16762378439307 kJ/mol
Temperature: 166.21450932167033 K
Total Energy: -2899502.9236470917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3740 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899536.3022641223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3022641223 kJ/mol
Kinetic Energy: 33.73672837018967 kJ/mol
Temperature: 169.06649052164414 K
Total Energy: -2899502.565535752 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3742 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899534.988820239 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.988820239 kJ/mol
Kinetic Energy: 32.22921550273895 kJ/mol
Temperature: 161.5118187372479 K
Total Energy: -2899502.759604736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3744 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899532.8859537514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8859537514 kJ/mol
Kinetic Energy: 30.040413051843643 kJ/mol
Temperature: 150.54296767506165 K
Total Energy: -2899502.8455406995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3746 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899530.9012406683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9012406683 kJ/mol
Kinetic Energy: 28.23063451051712 kJ/mol
Temperature: 141.4735373720979 K
Total Energy: -2899502.6706061577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3748 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899528.9232731233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9232731233 kJ/mol
Kinetic Energy: 26.409910395741463 kJ/mol
Temperature: 132.34925499013326 K
Total Energy: -2899502.5133627276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3750 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899526.5302193915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5302193915 kJ/mol
Kinetic Energy: 24.088508397340775 kJ/mol
Temperature: 120.71590143394404 K
Total Energy: -2899502.441710994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3752 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899523.635912808 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.635912808 kJ/mol
Kinetic Energy: 21.266333281993866 kJ/mol
Temperature: 106.57299945620447 K
Total Energy: -2899502.369579526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3754 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899521.540270328 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.540270328 kJ/mol
Kinetic Energy: 19.3987949937582 kJ/mol
Temperature: 97.21411495376428 K
Total Energy: -2899502.1414753343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3756 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899521.484929956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.484929956 kJ/mol
Kinetic Energy: 20.664454072713852 kJ/mol
Temperature: 103.55677320823109 K
Total Energy: -2899500.8204758833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3758 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899523.045991629 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.045991629 kJ/mol
Kinetic Energy: 22.763446420431137 kJ/mol
Temperature: 114.07555457809019 K
Total Energy: -2899500.2825452085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3760 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899525.0674349153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0674349153 kJ/mol
Kinetic Energy: 24.72467491775751 kJ/mol
Temperature: 123.90395333435477 K
Total Energy: -2899500.3427599976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3762 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899527.0613081777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0613081777 kJ/mol
Kinetic Energy: 26.148952931165695 kJ/mol
Temperature: 131.04150628886217 K
Total Energy: -2899500.9123552465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3764 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899528.990323358 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.990323358 kJ/mol
Kinetic Energy: 27.345916777849197 kJ/mol
Temperature: 137.0399088197632 K
Total Energy: -2899501.6444065804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3766 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899531.303280783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.303280783 kJ/mol
Kinetic Energy: 30.21459111571312 kJ/mol
Temperature: 151.41583458916017 K
Total Energy: -2899501.088689667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3768 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899533.520211468 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.520211468 kJ/mol
Kinetic Energy: 31.834659919142723 kJ/mol
Temperature: 159.53456335248222 K
Total Energy: -2899501.685551549 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3770 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899534.706257723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.706257723 kJ/mol
Kinetic Energy: 33.04169397056103 kJ/mol
Temperature: 165.58343118501733 K
Total Energy: -2899501.6645637522 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3772 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899534.141870209 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.141870209 kJ/mol
Kinetic Energy: 32.61280247569084 kJ/mol
Temperature: 163.43410659560763 K
Total Energy: -2899501.5290677333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3774 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899532.4218100454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4218100454 kJ/mol
Kinetic Energy: 31.781762063503265 kJ/mol
Temperature: 159.26947378271274 K
Total Energy: -2899500.640047982 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3776 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899530.8307652837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8307652837 kJ/mol
Kinetic Energy: 28.019809782505035 kJ/mol
Temperature: 140.41702126629556 K
Total Energy: -2899502.810955501 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3778 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899529.5597017966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5597017966 kJ/mol
Kinetic Energy: 26.589392889291048 kJ/mol
Temperature: 133.24870424797282 K
Total Energy: -2899502.9703089073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3780 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899527.886564587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.886564587 kJ/mol
Kinetic Energy: 24.981196239590645 kJ/mol
Temperature: 125.18947098000244 K
Total Energy: -2899502.905368347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3782 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899525.835548453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.835548453 kJ/mol
Kinetic Energy: 23.68865419179201 kJ/mol
Temperature: 118.71209280998204 K
Total Energy: -2899502.1468942612 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3784 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899524.25234313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.25234313 kJ/mol
Kinetic Energy: 21.781269155442715 kJ/mol
Temperature: 109.15352238102432 K
Total Energy: -2899502.4710739744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3786 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899524.0045779427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0045779427 kJ/mol
Kinetic Energy: 20.826740400865674 kJ/mol
Temperature: 104.37004649481678 K
Total Energy: -2899503.177837542 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3788 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899524.8249930996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8249930996 kJ/mol
Kinetic Energy: 21.920051723718643 kJ/mol
Temperature: 109.84901014458364 K
Total Energy: -2899502.904941376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3790 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899525.5981175187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5981175187 kJ/mol
Kinetic Energy: 23.18513472378254 kJ/mol
Temperature: 116.18878146717539 K
Total Energy: -2899502.412982795 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3792 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899525.602335515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.602335515 kJ/mol
Kinetic Energy: 23.59490129351616 kJ/mol
Temperature: 118.24226439882713 K
Total Energy: -2899502.0074342215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3794 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899525.676900354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.676900354 kJ/mol
Kinetic Energy: 23.182551346719265 kJ/mol
Temperature: 116.17583526536858 K
Total Energy: -2899502.4943490075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3796 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899526.625556511 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.625556511 kJ/mol
Kinetic Energy: 24.212463576346636 kJ/mol
Temperature: 121.33708398805977 K
Total Energy: -2899502.4130929345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3798 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899528.0106307985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0106307985 kJ/mol
Kinetic Energy: 25.645516954362392 kJ/mol
Temperature: 128.51861334955515 K
Total Energy: -2899502.365113844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3800 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899528.6070742323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6070742323 kJ/mol
Kinetic Energy: 26.073216751217842 kJ/mol
Temperature: 130.661965925351 K
Total Energy: -2899502.533857481 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3802 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899528.1565733054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1565733054 kJ/mol
Kinetic Energy: 25.65693338960409 kJ/mol
Temperature: 128.57582508091815 K
Total Energy: -2899502.499639916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3804 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899527.637722202 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.637722202 kJ/mol
Kinetic Energy: 25.736563578248024 kJ/mol
Temperature: 128.97487967761407 K
Total Energy: -2899501.901158624 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3806 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899527.955553188 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.955553188 kJ/mol
Kinetic Energy: 25.728289514780045 kJ/mol
Temperature: 128.93341546515296 K
Total Energy: -2899502.227263673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3808 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899529.198369383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.198369383 kJ/mol
Kinetic Energy: 26.200020104646683 kJ/mol
Temperature: 131.29742167302607 K
Total Energy: -2899502.9983492782 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3810 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899530.401562915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.401562915 kJ/mol
Kinetic Energy: 27.697542667388916 kJ/mol
Temperature: 138.8020285626355 K
Total Energy: -2899502.704020248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3812 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899530.368376783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.368376783 kJ/mol
Kinetic Energy: 27.235975563526154 kJ/mol
Temperature: 136.4889551213095 K
Total Energy: -2899503.1324012196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3814 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899529.5630529867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5630529867 kJ/mol
Kinetic Energy: 25.791289150714874 kJ/mol
Temperature: 129.2491285726828 K
Total Energy: -2899503.771763836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3816 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899529.375355881 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.375355881 kJ/mol
Kinetic Energy: 25.518917217850685 kJ/mol
Temperature: 127.88417799713633 K
Total Energy: -2899503.8564386633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3818 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899529.691336259 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.691336259 kJ/mol
Kinetic Energy: 25.931923419237137 kJ/mol
Temperature: 129.95389585080295 K
Total Energy: -2899503.7594128395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3820 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899529.389578537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.389578537 kJ/mol
Kinetic Energy: 25.989314883947372 kJ/mol
Temperature: 130.24150445997176 K
Total Energy: -2899503.400263653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3822 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899527.8764260616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8764260616 kJ/mol
Kinetic Energy: 24.88573721051216 kJ/mol
Temperature: 124.71109255344571 K
Total Energy: -2899502.990688851 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3824 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899525.93074696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.93074696 kJ/mol
Kinetic Energy: 22.77266938239336 kJ/mol
Temperature: 114.12177405124295 K
Total Energy: -2899503.1580775776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3826 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899524.640974964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.640974964 kJ/mol
Kinetic Energy: 22.570495046675205 kJ/mol
Temperature: 113.10860807265873 K
Total Energy: -2899502.0704799173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3828 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899524.510423511 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.510423511 kJ/mol
Kinetic Energy: 21.857822865247726 kJ/mol
Temperature: 109.53715967125373 K
Total Energy: -2899502.6526006456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3830 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899524.929670807 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.929670807 kJ/mol
Kinetic Energy: 21.80643355846405 kJ/mol
Temperature: 109.27962996496683 K
Total Energy: -2899503.1232372485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3832 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899524.889452859 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.889452859 kJ/mol
Kinetic Energy: 21.232858911156654 kJ/mol
Temperature: 106.40524773061426 K
Total Energy: -2899503.6565939477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3834 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899524.867478764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.867478764 kJ/mol
Kinetic Energy: 20.82153245806694 kJ/mol
Temperature: 104.34394768042796 K
Total Energy: -2899504.045946306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3836 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899525.7823105683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7823105683 kJ/mol
Kinetic Energy: 21.957169964909554 kJ/mol
Temperature: 110.03502257304508 K
Total Energy: -2899503.8251406034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3838 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899527.7758491444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7758491444 kJ/mol
Kinetic Energy: 24.283139064908028 kJ/mol
Temperature: 121.69126346527119 K
Total Energy: -2899503.4927100795 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3840 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899529.8051457643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8051457643 kJ/mol
Kinetic Energy: 27.25761868059635 kJ/mol
Temperature: 136.5974163154969 K
Total Energy: -2899502.5475270837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3842 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899530.79937014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.79937014 kJ/mol
Kinetic Energy: 28.616960927844048 kJ/mol
Temperature: 143.40955353989492 K
Total Energy: -2899502.182409212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3844 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899530.7278915322 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7278915322 kJ/mol
Kinetic Energy: 28.01236605644226 kJ/mol
Temperature: 140.3797181636346 K
Total Energy: -2899502.715525476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3846 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899530.558172791 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.558172791 kJ/mol
Kinetic Energy: 27.59519350528717 kJ/mol
Temperature: 138.2891212808594 K
Total Energy: -2899502.9629792855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3848 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899531.0884681717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0884681717 kJ/mol
Kinetic Energy: 27.566284149885178 kJ/mol
Temperature: 138.1442464368192 K
Total Energy: -2899503.522184022 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3850 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899532.0339754513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0339754513 kJ/mol
Kinetic Energy: 29.25242781639099 kJ/mol
Temperature: 146.5940993414455 K
Total Energy: -2899502.781547635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3852 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899532.3567706365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3567706365 kJ/mol
Kinetic Energy: 29.52015769481659 kJ/mol
Temperature: 147.93578696617672 K
Total Energy: -2899502.8366129417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3854 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899531.880456483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.880456483 kJ/mol
Kinetic Energy: 29.474251747131348 kJ/mol
Temperature: 147.70573628123623 K
Total Energy: -2899502.406204736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3856 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899531.780561036 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.780561036 kJ/mol
Kinetic Energy: 29.44135934114456 kJ/mol
Temperature: 147.54090098410904 K
Total Energy: -2899502.339201695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3858 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899532.7945542894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7945542894 kJ/mol
Kinetic Energy: 30.407334864139557 kJ/mol
Temperature: 152.3817406117856 K
Total Energy: -2899502.3872194253 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3860 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899534.080543698 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.080543698 kJ/mol
Kinetic Energy: 32.267995446920395 kJ/mol
Temperature: 161.7061585378782 K
Total Energy: -2899501.812548251 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3862 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899534.270335771 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.270335771 kJ/mol
Kinetic Energy: 32.29977270960808 kJ/mol
Temperature: 161.8654054637223 K
Total Energy: -2899501.9705630615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3864 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899532.844936181 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.844936181 kJ/mol
Kinetic Energy: 30.572939857840538 kJ/mol
Temperature: 153.21164488675447 K
Total Energy: -2899502.271996323 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3866 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899530.7871783874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7871783874 kJ/mol
Kinetic Energy: 28.38937258720398 kJ/mol
Temperature: 142.26902913535127 K
Total Energy: -2899502.3978058 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3868 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899529.7259485843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7259485843 kJ/mol
Kinetic Energy: 27.694365218281746 kJ/mol
Temperature: 138.78610525900436 K
Total Energy: -2899502.031583366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3870 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899529.652139073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.652139073 kJ/mol
Kinetic Energy: 28.984120875597 kJ/mol
Temperature: 145.2495198562954 K
Total Energy: -2899500.668018197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3872 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899528.785240757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.785240757 kJ/mol
Kinetic Energy: 28.00109353661537 kJ/mol
Temperature: 140.32322764251603 K
Total Energy: -2899500.78414722 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3874 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899526.5719990567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5719990567 kJ/mol
Kinetic Energy: 25.94163402169943 kJ/mol
Temperature: 130.00255906026226 K
Total Energy: -2899500.630365035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3876 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899524.476495949 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.476495949 kJ/mol
Kinetic Energy: 23.297208979725838 kJ/mol
Temperature: 116.75042457975712 K
Total Energy: -2899501.1792869694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3878 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899524.1418291847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1418291847 kJ/mol
Kinetic Energy: 23.029151685535908 kJ/mol
Temperature: 115.40709616064863 K
Total Energy: -2899501.112677499 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3880 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899525.73040759 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.73040759 kJ/mol
Kinetic Energy: 24.546210631728172 kJ/mol
Temperature: 123.00960666886446 K
Total Energy: -2899501.1841969583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3882 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899527.6894651847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6894651847 kJ/mol
Kinetic Energy: 25.527992069721222 kJ/mol
Temperature: 127.92965523905855 K
Total Energy: -2899502.161473115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3884 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899529.1300588357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1300588357 kJ/mol
Kinetic Energy: 26.619223207235336 kJ/mol
Temperature: 133.3981943559242 K
Total Energy: -2899502.5108356285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3886 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899530.5315718413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5315718413 kJ/mol
Kinetic Energy: 28.371557146310806 kJ/mol
Temperature: 142.1797497590035 K
Total Energy: -2899502.160014695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3888 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899532.6420469 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6420469 kJ/mol
Kinetic Energy: 29.986847013235092 kJ/mol
Temperature: 150.27452960782165 K
Total Energy: -2899502.6551998868 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3890 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899534.970759829 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.970759829 kJ/mol
Kinetic Energy: 32.32722628116608 kJ/mol
Temperature: 162.00298486812292 K
Total Energy: -2899502.643533548 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3892 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899536.3770263745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3770263745 kJ/mol
Kinetic Energy: 34.1477469811216 kJ/mol
Temperature: 171.12624786760972 K
Total Energy: -2899502.2292793933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3894 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899535.898316227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.898316227 kJ/mol
Kinetic Energy: 33.97507347911596 kJ/mol
Temperature: 170.26092083678918 K
Total Energy: -2899501.923242748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3896 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899534.011744912 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.011744912 kJ/mol
Kinetic Energy: 32.49046206846833 kJ/mol
Temperature: 162.8210162250436 K
Total Energy: -2899501.5212828433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3898 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899532.0554117626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0554117626 kJ/mol
Kinetic Energy: 31.225543782114983 kJ/mol
Temperature: 156.48207034019663 K
Total Energy: -2899500.8298679804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3900 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899530.6884294683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6884294683 kJ/mol
Kinetic Energy: 30.25050401687622 kJ/mol
Temperature: 151.59580663913113 K
Total Energy: -2899500.4379254514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3902 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899529.321759653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.321759653 kJ/mol
Kinetic Energy: 28.62923738360405 kJ/mol
Temperature: 143.4710751334713 K
Total Energy: -2899500.692522269 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.38424856253471223 kJ/mol
Step: 3904 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899527.6917134575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6917134575 kJ/mol
Kinetic Energy: 26.25637051835656 kJ/mol
Temperature: 131.57981321321438 K
Total Energy: -2899501.435342939 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3906 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899526.566884903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.566884903 kJ/mol
Kinetic Energy: 25.047716826200485 kJ/mol
Temperature: 125.52282879710198 K
Total Energy: -2899501.5191680766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3908 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899526.95248987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.95248987 kJ/mol
Kinetic Energy: 25.471982292830944 kJ/mol
Temperature: 127.64897074855809 K
Total Energy: -2899501.4805075773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3910 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899528.989278145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.989278145 kJ/mol
Kinetic Energy: 27.925638750195503 kJ/mol
Temperature: 139.94509743993424 K
Total Energy: -2899501.063639395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3912 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899531.084264047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.084264047 kJ/mol
Kinetic Energy: 29.889646381139755 kJ/mol
Temperature: 149.78742340224883 K
Total Energy: -2899501.194617666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3914 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899531.800086318 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.800086318 kJ/mol
Kinetic Energy: 30.044977217912674 kJ/mol
Temperature: 150.565840300142 K
Total Energy: -2899501.7551091 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3916 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899531.54572283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.54572283 kJ/mol
Kinetic Energy: 29.63935612142086 kJ/mol
Temperature: 148.5331317780552 K
Total Energy: -2899501.9063667087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3918 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899531.8587158816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8587158816 kJ/mol
Kinetic Energy: 30.06638803333044 kJ/mol
Temperature: 150.67313734987866 K
Total Energy: -2899501.7923278483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3920 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899532.621071759 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.621071759 kJ/mol
Kinetic Energy: 30.368102055042982 kJ/mol
Temperature: 152.18513134741116 K
Total Energy: -2899502.252969704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3922 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899532.5432707244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5432707244 kJ/mol
Kinetic Energy: 29.590048998594284 kJ/mol
Temperature: 148.2860366204413 K
Total Energy: -2899502.9532217258 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3924 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899531.307667736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.307667736 kJ/mol
Kinetic Energy: 28.26983016729355 kJ/mol
Temperature: 141.66996045326235 K
Total Energy: -2899503.0378375687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3926 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899529.820705433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.820705433 kJ/mol
Kinetic Energy: 27.005220979452133 kJ/mol
Temperature: 135.3325635686642 K
Total Energy: -2899502.8154844535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3928 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899529.4074396985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4074396985 kJ/mol
Kinetic Energy: 26.432713200338185 kJ/mol
Temperature: 132.4635277822344 K
Total Energy: -2899502.974726498 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3930 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899531.0841942793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0841942793 kJ/mol
Kinetic Energy: 28.48994219303131 kJ/mol
Temperature: 142.7730184411251 K
Total Energy: -2899502.5942520862 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3932 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899533.684524373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.684524373 kJ/mol
Kinetic Energy: 30.92352584004402 kJ/mol
Temperature: 154.9685532919453 K
Total Energy: -2899502.760998533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3934 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 43.98105975240469 kJ/mol
Temperature: 220.40440140402353 K
Total Energy: -2899500.0117678517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3936 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899540.1452450035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1452450035 kJ/mol
Kinetic Energy: 34.79752400517464 kJ/mol
Temperature: 174.38250673992275 K
Total Energy: -2899505.3477209983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3938 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899535.364602043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.364602043 kJ/mol
Kinetic Energy: 29.780249267816544 kJ/mol
Temperature: 149.23919638332137 K
Total Energy: -2899505.584352775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3940 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899535.5003789538 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5003789538 kJ/mol
Kinetic Energy: 29.878973811864853 kJ/mol
Temperature: 149.7339394422051 K
Total Energy: -2899505.621405142 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3942 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899537.766904205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.766904205 kJ/mol
Kinetic Energy: 32.49723054468632 kJ/mol
Temperature: 162.85493541565975 K
Total Energy: -2899505.2696736604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3944 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899535.650081201 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.650081201 kJ/mol
Kinetic Energy: 31.95695175230503 kJ/mol
Temperature: 160.1474103015207 K
Total Energy: -2899503.6931294487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3946 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899528.816227114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.816227114 kJ/mol
Kinetic Energy: 26.410478837788105 kJ/mol
Temperature: 132.35210365111888 K
Total Energy: -2899502.405748276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3948 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899523.2291359864 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2291359864 kJ/mol
Kinetic Energy: 21.307568177580833 kJ/mol
Temperature: 106.7796418729622 K
Total Energy: -2899501.921567809 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3950 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899523.355656871 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.355656871 kJ/mol
Kinetic Energy: 22.107531303539872 kJ/mol
Temperature: 110.7885355857303 K
Total Energy: -2899501.2481255676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3952 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899528.0746740876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0746740876 kJ/mol
Kinetic Energy: 26.529214952141047 kJ/mol
Temperature: 132.94713165536265 K
Total Energy: -2899501.5454591354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3954 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899531.9171794476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9171794476 kJ/mol
Kinetic Energy: 29.81033494323492 kJ/mol
Temperature: 149.38996617647217 K
Total Energy: -2899502.1068445044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3956 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899530.0585306524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0585306524 kJ/mol
Kinetic Energy: 26.91588467359543 kJ/mol
Temperature: 134.88486823965573 K
Total Energy: -2899503.142645979 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3958 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899525.4731451394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4731451394 kJ/mol
Kinetic Energy: 22.48826351761818 kJ/mol
Temperature: 112.69651725355652 K
Total Energy: -2899502.984881622 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3960 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899525.484758327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.484758327 kJ/mol
Kinetic Energy: 23.04515241086483 kJ/mol
Temperature: 115.48728136555286 K
Total Energy: -2899502.439605916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3962 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899530.5315888766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5315888766 kJ/mol
Kinetic Energy: 27.27771833539009 kJ/mol
Temperature: 136.69814268289645 K
Total Energy: -2899503.253870541 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3964 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899532.7506843656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7506843656 kJ/mol
Kinetic Energy: 29.28086718916893 kJ/mol
Temperature: 146.73661893894302 K
Total Energy: -2899503.4698171765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3966 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899529.1872858983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1872858983 kJ/mol
Kinetic Energy: 25.88521906733513 kJ/mol
Temperature: 129.71984408438635 K
Total Energy: -2899503.302066831 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3968 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899524.565626394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.565626394 kJ/mol
Kinetic Energy: 21.369053155183792 kJ/mol
Temperature: 107.08776450029791 K
Total Energy: -2899503.196573239 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3970 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899523.589510038 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.589510038 kJ/mol
Kinetic Energy: 19.896266743540764 kJ/mol
Temperature: 99.70711907516322 K
Total Energy: -2899503.6932432945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3972 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899526.9783795234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9783795234 kJ/mol
Kinetic Energy: 23.673600912094116 kJ/mol
Temperature: 118.63665558496609 K
Total Energy: -2899503.3047786113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3974 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899531.1184686297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1184686297 kJ/mol
Kinetic Energy: 28.36067868769169 kJ/mol
Temperature: 142.12523401578034 K
Total Energy: -2899502.757789942 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3976 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899530.83678803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.83678803 kJ/mol
Kinetic Energy: 28.448675900697708 kJ/mol
Temperature: 142.56621868433993 K
Total Energy: -2899502.388112129 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3978 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899526.3457720247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3457720247 kJ/mol
Kinetic Energy: 23.126875892281532 kJ/mol
Temperature: 115.89682618106441 K
Total Energy: -2899503.2188961324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3980 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899524.9501008503 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9501008503 kJ/mol
Kinetic Energy: 22.285622030496597 kJ/mol
Temperature: 111.68101021666182 K
Total Energy: -2899502.66447882 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3982 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899529.897446086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.897446086 kJ/mol
Kinetic Energy: 27.19932882487774 kJ/mol
Temperature: 136.30530555623116 K
Total Energy: -2899502.6981172613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3984 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899534.620891064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.620891064 kJ/mol
Kinetic Energy: 31.81943255662918 kJ/mol
Temperature: 159.45825373787417 K
Total Energy: -2899502.8014585073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3986 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899533.59851315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.59851315 kJ/mol
Kinetic Energy: 30.883918076753616 kJ/mol
Temperature: 154.77006500157398 K
Total Energy: -2899502.7145950734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3988 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899529.450688142 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.450688142 kJ/mol
Kinetic Energy: 26.297972470521927 kJ/mol
Temperature: 131.78829507826867 K
Total Energy: -2899503.1527156713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3990 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899527.552876007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.552876007 kJ/mol
Kinetic Energy: 25.405272562988102 kJ/mol
Temperature: 127.31466506887215 K
Total Energy: -2899502.147603444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3992 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899530.0981798586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0981798586 kJ/mol
Kinetic Energy: 26.91248196363449 kJ/mol
Temperature: 134.867816075467 K
Total Energy: -2899503.185697895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3994 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899534.9076899383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9076899383 kJ/mol
Kinetic Energy: 31.050836749374866 kJ/mol
Temperature: 155.60655257893913 K
Total Energy: -2899503.856853189 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3996 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899536.451338173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.451338173 kJ/mol
Kinetic Energy: 31.96868097782135 kJ/mol
Temperature: 160.20618953384047 K
Total Energy: -2899504.482657195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3998 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899532.4629592584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4629592584 kJ/mol
Kinetic Energy: 27.14450266212225 kJ/mol
Temperature: 136.03055256820787 K
Total Energy: -2899505.318456596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4000 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899527.9545950987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9545950987 kJ/mol
Kinetic Energy: 23.470580361783504 kJ/mol
Temperature: 117.61924893046911 K
Total Energy: -2899504.484014737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4002 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899529.329083307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.329083307 kJ/mol
Kinetic Energy: 25.183515280485153 kJ/mol
Temperature: 126.2033621266011 K
Total Energy: -2899504.1455680267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4004 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899533.2352377577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2352377577 kJ/mol
Kinetic Energy: 28.75747188925743 kJ/mol
Temperature: 144.11370288316596 K
Total Energy: -2899504.4777658684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4006 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899532.853887898 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.853887898 kJ/mol
Kinetic Energy: 27.56895724684 kJ/mol
Temperature: 138.15764225623647 K
Total Energy: -2899505.284930651 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4008 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899527.981627765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.981627765 kJ/mol
Kinetic Energy: 23.375299837440252 kJ/mol
Temperature: 117.14176505328292 K
Total Energy: -2899504.6063279277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4010 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899522.9425520166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9425520166 kJ/mol
Kinetic Energy: 18.666142374277115 kJ/mol
Temperature: 93.54253762154708 K
Total Energy: -2899504.2764096423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4012 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899521.5296546677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5296546677 kJ/mol
Kinetic Energy: 17.199242293834686 kJ/mol
Temperature: 86.19139065124813 K
Total Energy: -2899504.330412374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4014 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899523.619496446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.619496446 kJ/mol
Kinetic Energy: 19.446078941226006 kJ/mol
Temperature: 97.45107127533383 K
Total Energy: -2899504.173417505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4016 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899525.3107443117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3107443117 kJ/mol
Kinetic Energy: 20.773026447743177 kJ/mol
Temperature: 104.10086717645439 K
Total Energy: -2899504.537717864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4018 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899523.254970452 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.254970452 kJ/mol
Kinetic Energy: 18.639817491173744 kJ/mol
Temperature: 93.4106144679193 K
Total Energy: -2899504.6151529606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4020 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899519.069197495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.069197495 kJ/mol
Kinetic Energy: 15.19577345252037 kJ/mol
Temperature: 76.15131082626503 K
Total Energy: -2899503.8734240425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4022 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899519.152543382 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.152543382 kJ/mol
Kinetic Energy: 15.159791022539139 kJ/mol
Temperature: 75.97099034318158 K
Total Energy: -2899503.9927523592 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4024 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899524.1699686563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1699686563 kJ/mol
Kinetic Energy: 20.35908144712448 kJ/mol
Temperature: 102.02644467301384 K
Total Energy: -2899503.810887209 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4026 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899528.150450703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.150450703 kJ/mol
Kinetic Energy: 24.047526836395264 kJ/mol
Temperature: 120.51052856526722 K
Total Energy: -2899504.102923867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4028 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899528.071718377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.071718377 kJ/mol
Kinetic Energy: 24.400962695479393 kJ/mol
Temperature: 122.28171869562544 K
Total Energy: -2899503.6707556816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4030 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899526.5476203533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5476203533 kJ/mol
Kinetic Energy: 22.991685636341572 kJ/mol
Temperature: 115.21934074520074 K
Total Energy: -2899503.555934717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4032 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899527.355965922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.355965922 kJ/mol
Kinetic Energy: 24.186976227909327 kJ/mol
Temperature: 121.20935801221187 K
Total Energy: -2899503.168989694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4034 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899531.160322831 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.160322831 kJ/mol
Kinetic Energy: 28.179816423915327 kJ/mol
Temperature: 141.21887024899942 K
Total Energy: -2899502.980506407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4036 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899535.348502199 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.348502199 kJ/mol
Kinetic Energy: 32.346415027976036 kJ/mol
Temperature: 162.09914635850427 K
Total Energy: -2899503.002087171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4038 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899536.4813166033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4813166033 kJ/mol
Kinetic Energy: 32.54550263285637 kJ/mol
Temperature: 163.0968436542865 K
Total Energy: -2899503.9358139704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4040 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899534.1524557928 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1524557928 kJ/mol
Kinetic Energy: 31.00031339377165 kJ/mol
Temperature: 155.35336245547828 K
Total Energy: -2899503.152142399 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4042 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899532.2247657017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2247657017 kJ/mol
Kinetic Energy: 29.77459279447794 kJ/mol
Temperature: 149.21084982625177 K
Total Energy: -2899502.450172907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4044 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899533.5980207236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5980207236 kJ/mol
Kinetic Energy: 31.182078510522842 kJ/mol
Temperature: 156.26425073282337 K
Total Energy: -2899502.415942213 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4046 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899535.4295838675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4295838675 kJ/mol
Kinetic Energy: 34.31371799856424 kJ/mol
Temperature: 171.95798641497072 K
Total Energy: -2899501.115865869 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4048 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899533.854581017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.854581017 kJ/mol
Kinetic Energy: 32.12609900534153 kJ/mol
Temperature: 160.99506607117516 K
Total Energy: -2899501.7284820117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4050 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899529.4226683285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4226683285 kJ/mol
Kinetic Energy: 27.93689902126789 kJ/mol
Temperature: 140.00152657827988 K
Total Energy: -2899501.4857693072 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4052 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899525.597676947 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.597676947 kJ/mol
Kinetic Energy: 23.664448589086533 kJ/mol
Temperature: 118.59079010820635 K
Total Energy: -2899501.9332283577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4054 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899524.5820546616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5820546616 kJ/mol
Kinetic Energy: 22.99740993231535 kJ/mol
Temperature: 115.24802718510607 K
Total Energy: -2899501.5846447293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4056 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899525.729858051 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.729858051 kJ/mol
Kinetic Energy: 24.24962690472603 kJ/mol
Temperature: 121.52332236411877 K
Total Energy: -2899501.4802311463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4058 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899525.738969044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.738969044 kJ/mol
Kinetic Energy: 24.86639504134655 kJ/mol
Temperature: 124.61416221022976 K
Total Energy: -2899500.8725740025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4060 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899523.0520595787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0520595787 kJ/mol
Kinetic Energy: 21.90552943944931 kJ/mol
Temperature: 109.77623392251395 K
Total Energy: -2899501.1465301393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4062 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899520.309808824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.309808824 kJ/mol
Kinetic Energy: 18.856350302696228 kJ/mol
Temperature: 94.49573576732897 K
Total Energy: -2899501.4534585215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4064 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899520.9213658175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9213658175 kJ/mol
Kinetic Energy: 18.990078926086426 kJ/mol
Temperature: 95.16589645365234 K
Total Energy: -2899501.9312868915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4066 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899523.987755289 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.987755289 kJ/mol
Kinetic Energy: 21.347049608826637 kJ/mol
Temperature: 106.97749706947846 K
Total Energy: -2899502.64070568 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 2.2489092547811085 kJ/mol
Step: 4068 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899525.656928843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.656928843 kJ/mol
Kinetic Energy: 23.271398544311523 kJ/mol
Temperature: 116.62107950259222 K
Total Energy: -2899502.3855302986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4070 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899524.753369285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.753369285 kJ/mol
Kinetic Energy: 21.990956127643585 kJ/mol
Temperature: 110.20433679637337 K
Total Energy: -2899502.762413157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4072 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899523.3478892907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3478892907 kJ/mol
Kinetic Energy: 20.87285629659891 kJ/mol
Temperature: 104.60114930251433 K
Total Energy: -2899502.475032994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4074 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899524.409388914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.409388914 kJ/mol
Kinetic Energy: 22.616990998387337 kJ/mol
Temperature: 113.34161547317419 K
Total Energy: -2899501.7923979154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4076 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899528.464812961 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.464812961 kJ/mol
Kinetic Energy: 26.130949422717094 kJ/mol
Temperature: 130.95128444052278 K
Total Energy: -2899502.333863538 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4078 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899532.591969328 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.591969328 kJ/mol
Kinetic Energy: 30.31902900338173 kJ/mol
Temperature: 151.93920920189314 K
Total Energy: -2899502.2729403246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4080 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899533.501384899 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.501384899 kJ/mol
Kinetic Energy: 31.271275579929352 kJ/mol
Temperature: 156.71124829950796 K
Total Energy: -2899502.230109319 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4082 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899531.8053574343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8053574343 kJ/mol
Kinetic Energy: 29.979438960552216 kJ/mol
Temperature: 150.23740527688622 K
Total Energy: -2899501.825918474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4084 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899531.784650387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.784650387 kJ/mol
Kinetic Energy: 29.457816570997238 kJ/mol
Temperature: 147.62337389210325 K
Total Energy: -2899502.326833816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4086 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899534.8822738174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8822738174 kJ/mol
Kinetic Energy: 32.46210826933384 kJ/mol
Temperature: 162.67892546686383 K
Total Energy: -2899502.420165548 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4088 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899537.4262423404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4262423404 kJ/mol
Kinetic Energy: 34.425357311964035 kJ/mol
Temperature: 172.51744987905178 K
Total Energy: -2899503.0008850284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4090 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899535.888682751 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.888682751 kJ/mol
Kinetic Energy: 33.227272391319275 kJ/mol
Temperature: 166.513429256255 K
Total Energy: -2899502.6614103597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4092 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899531.6484258645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6484258645 kJ/mol
Kinetic Energy: 28.124100729823112 kJ/mol
Temperature: 140.93965950977815 K
Total Energy: -2899503.5243251347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4094 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899528.272853043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.272853043 kJ/mol
Kinetic Energy: 24.364577174186707 kJ/mol
Temperature: 122.09937818165342 K
Total Energy: -2899503.9082758687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4096 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899527.452237434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.452237434 kJ/mol
Kinetic Energy: 22.79257345199585 kJ/mol
Temperature: 114.22152027316068 K
Total Energy: -2899504.659663982 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4098 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899527.912902727 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.912902727 kJ/mol
Kinetic Energy: 22.835233628749847 kJ/mol
Temperature: 114.43530527002494 K
Total Energy: -2899505.077669098 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4100 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899526.736173997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.736173997 kJ/mol
Kinetic Energy: 21.224874511361122 kJ/mol
Temperature: 106.36523512365545 K
Total Energy: -2899505.511299486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4102 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899523.237334229 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.237334229 kJ/mol
Kinetic Energy: 17.673628076910973 kJ/mol
Temperature: 88.56870295663866 K
Total Energy: -2899505.563706152 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4104 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899520.817983618 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.817983618 kJ/mol
Kinetic Energy: 15.249350801110268 kJ/mol
Temperature: 76.41980557175886 K
Total Energy: -2899505.568632817 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4106 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899522.451776361 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.451776361 kJ/mol
Kinetic Energy: 16.808121994137764 kJ/mol
Temperature: 84.23135067001623 K
Total Energy: -2899505.643654367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4108 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899526.1006502393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1006502393 kJ/mol
Kinetic Energy: 20.249187171459198 kJ/mol
Temperature: 101.47572620051474 K
Total Energy: -2899505.851463068 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4110 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899527.679153422 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.679153422 kJ/mol
Kinetic Energy: 21.658656045794487 kJ/mol
Temperature: 108.53906540366997 K
Total Energy: -2899506.020497376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4112 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899526.942020607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.942020607 kJ/mol
Kinetic Energy: 20.73954203724861 kJ/mol
Temperature: 103.9330651386461 K
Total Energy: -2899506.20247857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4114 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899526.6047269283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6047269283 kJ/mol
Kinetic Energy: 20.146767884492874 kJ/mol
Temperature: 100.96246749862989 K
Total Energy: -2899506.457959044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4116 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899527.9220252484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9220252484 kJ/mol
Kinetic Energy: 21.351853594183922 kJ/mol
Temperature: 107.00157151249977 K
Total Energy: -2899506.570171654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.15155226802947103 kJ/mol
Step: 4118 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899530.4093013527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4093013527 kJ/mol
Kinetic Energy: 23.46658679842949 kJ/mol
Temperature: 117.5992357942358 K
Total Energy: -2899506.9427145543 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4120 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899531.8399716583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8399716583 kJ/mol
Kinetic Energy: 25.226429756730795 kJ/mol
Temperature: 126.41842150674645 K
Total Energy: -2899506.6135419016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4122 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899530.3633365384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3633365384 kJ/mol
Kinetic Energy: 23.131151653826237 kJ/mol
Temperature: 115.91825351067202 K
Total Energy: -2899507.2321848846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4124 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 37.839725494384766 kJ/mol
Temperature: 189.62803747416402 K
Total Energy: -2899506.1531021097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4126 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899543.080083016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.080083016 kJ/mol
Kinetic Energy: 34.34213989973068 kJ/mol
Temperature: 172.1004184561407 K
Total Energy: -2899508.737943116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4128 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899539.8468861002 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8468861002 kJ/mol
Kinetic Energy: 30.634750813245773 kJ/mol
Temperature: 153.52140110233898 K
Total Energy: -2899509.212135287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4130 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899537.339720358 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.339720358 kJ/mol
Kinetic Energy: 29.16188156604767 kJ/mol
Temperature: 146.14034055940053 K
Total Energy: -2899508.177838792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4132 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899535.686476679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.686476679 kJ/mol
Kinetic Energy: 27.813459143042564 kJ/mol
Temperature: 139.3829263757654 K
Total Energy: -2899507.873017536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4134 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899533.039476516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.039476516 kJ/mol
Kinetic Energy: 25.753710731863976 kJ/mol
Temperature: 129.06081003376698 K
Total Energy: -2899507.2857657843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4136 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899528.9544284428 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9544284428 kJ/mol
Kinetic Energy: 21.343977630138397 kJ/mol
Temperature: 106.96210231483364 K
Total Energy: -2899507.6104508126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4138 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899525.145326066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.145326066 kJ/mol
Kinetic Energy: 16.757825396955013 kJ/mol
Temperature: 83.97929691194102 K
Total Energy: -2899508.387500669 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4140 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899523.8864057288 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8864057288 kJ/mol
Kinetic Energy: 15.461001817137003 kJ/mol
Temperature: 77.48046249445558 K
Total Energy: -2899508.4254039116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4142 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899525.9156079097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9156079097 kJ/mol
Kinetic Energy: 18.105474561452866 kJ/mol
Temperature: 90.73283602800431 K
Total Energy: -2899507.810133348 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4144 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899528.88261359 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.88261359 kJ/mol
Kinetic Energy: 20.80131972581148 kJ/mol
Temperature: 104.24265464250246 K
Total Energy: -2899508.081293864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4146 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899529.515789063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.515789063 kJ/mol
Kinetic Energy: 21.732282780110836 kJ/mol
Temperature: 108.90803460076715 K
Total Energy: -2899507.783506283 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4148 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899528.5340997004 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5340997004 kJ/mol
Kinetic Energy: 20.797556534409523 kJ/mol
Temperature: 104.22379598031954 K
Total Energy: -2899507.736543166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4150 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899528.993496694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.993496694 kJ/mol
Kinetic Energy: 21.5773112103343 kJ/mol
Temperature: 108.13141811486331 K
Total Energy: -2899507.416185484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4152 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899531.3301623203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3301623203 kJ/mol
Kinetic Energy: 23.975472554564476 kJ/mol
Temperature: 120.14943947498801 K
Total Energy: -2899507.3546897657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4154 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899532.7257238827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7257238827 kJ/mol
Kinetic Energy: 25.235872954130173 kJ/mol
Temperature: 126.46574465634464 K
Total Energy: -2899507.4898509285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4156 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899531.9031680366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9031680366 kJ/mol
Kinetic Energy: 24.121430084109306 kJ/mol
Temperature: 120.88088346726197 K
Total Energy: -2899507.7817379525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4158 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899529.921834128 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.921834128 kJ/mol
Kinetic Energy: 22.393562614917755 kJ/mol
Temperature: 112.22193806220436 K
Total Energy: -2899507.528271513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4160 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899528.954753268 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.954753268 kJ/mol
Kinetic Energy: 21.89153304696083 kJ/mol
Temperature: 109.70609312723512 K
Total Energy: -2899507.063220221 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4162 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899530.35369643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.35369643 kJ/mol
Kinetic Energy: 23.10463273525238 kJ/mol
Temperature: 115.78535797775268 K
Total Energy: -2899507.249063695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4164 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899532.2095487984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2095487984 kJ/mol
Kinetic Energy: 25.25197660923004 kJ/mol
Temperature: 126.54644567816369 K
Total Energy: -2899506.957572189 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4166 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899531.8190626525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8190626525 kJ/mol
Kinetic Energy: 25.172958374023438 kJ/mol
Temperature: 126.1504577931796 K
Total Energy: -2899506.6461042785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4168 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899529.468045676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.468045676 kJ/mol
Kinetic Energy: 22.596576526761055 kJ/mol
Temperature: 113.23931144903061 K
Total Energy: -2899506.8714691494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4170 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899528.3370950045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3370950045 kJ/mol
Kinetic Energy: 20.71312011219561 kJ/mol
Temperature: 103.80065567402582 K
Total Energy: -2899507.6239748923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4172 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899529.22301772 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.22301772 kJ/mol
Kinetic Energy: 21.150611340999603 kJ/mol
Temperature: 105.9930765239755 K
Total Energy: -2899508.072406379 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4174 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899530.420510782 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.420510782 kJ/mol
Kinetic Energy: 21.71211901307106 kJ/mol
Temperature: 108.80698694458353 K
Total Energy: -2899508.708391769 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4176 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899530.5666512917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5666512917 kJ/mol
Kinetic Energy: 21.72412319481373 kJ/mol
Temperature: 108.86714407827318 K
Total Energy: -2899508.842528097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4178 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899529.8361622742 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8361622742 kJ/mol
Kinetic Energy: 21.45674803853035 kJ/mol
Temperature: 107.5272340896849 K
Total Energy: -2899508.3794142357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4180 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899529.669153737 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.669153737 kJ/mol
Kinetic Energy: 21.701896101236343 kJ/mol
Temperature: 108.75575637451038 K
Total Energy: -2899507.9672576357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4182 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899531.3651159937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3651159937 kJ/mol
Kinetic Energy: 23.488067507743835 kJ/mol
Temperature: 117.70688310662015 K
Total Energy: -2899507.877048486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4184 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899534.546529211 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.546529211 kJ/mol
Kinetic Energy: 26.443069577217102 kJ/mol
Temperature: 132.51542719210678 K
Total Energy: -2899508.103459634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4186 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899536.5020057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5020057 kJ/mol
Kinetic Energy: 27.853605017066002 kJ/mol
Temperature: 139.58411132635072 K
Total Energy: -2899508.648400683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4188 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899536.2014702833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2014702833 kJ/mol
Kinetic Energy: 27.53610742278397 kJ/mol
Temperature: 137.99302035198824 K
Total Energy: -2899508.6653628605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4190 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899535.2266394733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2266394733 kJ/mol
Kinetic Energy: 27.013771276921034 kJ/mol
Temperature: 135.3754120858684 K
Total Energy: -2899508.2128681964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4192 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899534.987855831 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.987855831 kJ/mol
Kinetic Energy: 27.46621821820736 kJ/mol
Temperature: 137.64278121755106 K
Total Energy: -2899507.521637613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4194 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899534.714871604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.714871604 kJ/mol
Kinetic Energy: 27.083425037562847 kJ/mol
Temperature: 135.72447132878392 K
Total Energy: -2899507.6314465664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4196 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899533.3298285324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3298285324 kJ/mol
Kinetic Energy: 25.58982215821743 kJ/mol
Temperature: 128.23950733722268 K
Total Energy: -2899507.740006374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4198 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899530.476898213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.476898213 kJ/mol
Kinetic Energy: 22.745367296040058 kJ/mol
Temperature: 113.98495379193913 K
Total Energy: -2899507.731530917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4200 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899527.3498112955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3498112955 kJ/mol
Kinetic Energy: 19.615089066326618 kJ/mol
Temperature: 98.29803984916369 K
Total Energy: -2899507.734722229 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4202 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899525.5721039423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5721039423 kJ/mol
Kinetic Energy: 18.55299584567547 kJ/mol
Temperature: 92.97552097738755 K
Total Energy: -2899507.0191080966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4204 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899526.329859138 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.329859138 kJ/mol
Kinetic Energy: 18.85552416741848 kJ/mol
Temperature: 94.49159571585236 K
Total Energy: -2899507.4743349706 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4206 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899528.3401911603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3401911603 kJ/mol
Kinetic Energy: 21.02514724433422 kJ/mol
Temperature: 105.36433225817326 K
Total Energy: -2899507.315043916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4208 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899529.2595509714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2595509714 kJ/mol
Kinetic Energy: 21.993765637278557 kJ/mol
Temperature: 110.21841622721975 K
Total Energy: -2899507.265785334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4210 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899529.069564743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.069564743 kJ/mol
Kinetic Energy: 21.524527072906494 kJ/mol
Temperature: 107.86689842664076 K
Total Energy: -2899507.54503767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4212 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899529.3561513503 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3561513503 kJ/mol
Kinetic Energy: 21.68345934152603 kJ/mol
Temperature: 108.66336335327222 K
Total Energy: -2899507.672692009 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4214 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899530.8681707485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8681707485 kJ/mol
Kinetic Energy: 22.951504319906235 kJ/mol
Temperature: 115.01797818035095 K
Total Energy: -2899507.9166664286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4216 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899532.1034945403 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1034945403 kJ/mol
Kinetic Energy: 24.16756860911846 kJ/mol
Temperature: 121.112099678139 K
Total Energy: -2899507.935925931 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4218 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899531.6131416815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6131416815 kJ/mol
Kinetic Energy: 22.737731713801622 kJ/mol
Temperature: 113.94668923119167 K
Total Energy: -2899508.8754099677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4220 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899529.557386553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.557386553 kJ/mol
Kinetic Energy: 21.397121503949165 kJ/mol
Temperature: 107.22842476730509 K
Total Energy: -2899508.160265049 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4222 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899527.4551300127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4551300127 kJ/mol
Kinetic Energy: 18.666030779480934 kJ/mol
Temperature: 93.54197838117429 K
Total Energy: -2899508.789099233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4224 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899526.9626963087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9626963087 kJ/mol
Kinetic Energy: 17.72400486841798 kJ/mol
Temperature: 88.82115859639049 K
Total Energy: -2899509.2386914403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4226 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899527.9184298636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9184298636 kJ/mol
Kinetic Energy: 18.555140625685453 kJ/mol
Temperature: 92.98626921667294 K
Total Energy: -2899509.363289238 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4228 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899528.645803436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.645803436 kJ/mol
Kinetic Energy: 19.883537366986275 kJ/mol
Temperature: 99.6433277378118 K
Total Energy: -2899508.762266069 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4230 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899528.3285916783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3285916783 kJ/mol
Kinetic Energy: 20.823061116039753 kJ/mol
Temperature: 104.3516083176965 K
Total Energy: -2899507.5055305623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4232 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899528.1677890113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1677890113 kJ/mol
Kinetic Energy: 21.220750093460083 kJ/mol
Temperature: 106.34456622973303 K
Total Energy: -2899506.947038918 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4234 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899529.754797991 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.754797991 kJ/mol
Kinetic Energy: 23.695784389972687 kJ/mol
Temperature: 118.74782471527834 K
Total Energy: -2899506.059013601 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4236 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899532.561638301 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.561638301 kJ/mol
Kinetic Energy: 26.328517019748688 kJ/mol
Temperature: 131.94136444781955 K
Total Energy: -2899506.233121281 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4238 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899535.046249083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.046249083 kJ/mol
Kinetic Energy: 29.26549133658409 kJ/mol
Temperature: 146.65956518889436 K
Total Energy: -2899505.780757746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4240 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899535.623423132 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.623423132 kJ/mol
Kinetic Energy: 29.13482841849327 kJ/mol
Temperature: 146.00476781908029 K
Total Energy: -2899506.4885947136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4242 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899534.4268142516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4268142516 kJ/mol
Kinetic Energy: 28.899508967995644 kJ/mol
Temperature: 144.82550013163404 K
Total Energy: -2899505.5273052836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4244 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899533.392083935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.392083935 kJ/mol
Kinetic Energy: 28.07004201412201 kJ/mol
Temperature: 140.6687524661133 K
Total Energy: -2899505.322041921 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4246 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899533.9792936826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9792936826 kJ/mol
Kinetic Energy: 29.1572128534317 kJ/mol
Temperature: 146.11694401517803 K
Total Energy: -2899504.822080829 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4248 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899534.374613208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.374613208 kJ/mol
Kinetic Energy: 29.819489181041718 kJ/mol
Temperature: 149.4358412489574 K
Total Energy: -2899504.555124027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4250 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899531.925224061 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.925224061 kJ/mol
Kinetic Energy: 27.75331426784396 kJ/mol
Temperature: 139.08151946810347 K
Total Energy: -2899504.1719097933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4252 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899527.4551231954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4551231954 kJ/mol
Kinetic Energy: 23.660658538341522 kJ/mol
Temperature: 118.57179684450495 K
Total Energy: -2899503.794464657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4254 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899524.0057849437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0057849437 kJ/mol
Kinetic Energy: 19.928179010748863 kJ/mol
Temperature: 99.86704255565783 K
Total Energy: -2899504.077605933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4256 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899523.1274835244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1274835244 kJ/mol
Kinetic Energy: 18.928822375833988 kJ/mol
Temperature: 94.85891855529177 K
Total Energy: -2899504.1986611485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4258 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899523.526079557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.526079557 kJ/mol
Kinetic Energy: 19.04053209722042 kJ/mol
Temperature: 95.4187348583048 K
Total Energy: -2899504.4855474597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4260 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899523.445097815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.445097815 kJ/mol
Kinetic Energy: 18.59736080467701 kJ/mol
Temperature: 93.1978492315746 K
Total Energy: -2899504.84773701 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4262 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899521.548028483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.548028483 kJ/mol
Kinetic Energy: 17.341790981590748 kJ/mol
Temperature: 86.90575175060945 K
Total Energy: -2899504.2062375015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4264 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899519.7724383795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7724383795 kJ/mol
Kinetic Energy: 16.19682416319847 kJ/mol
Temperature: 81.16792443003376 K
Total Energy: -2899503.5756142163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4266 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899521.4293194953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4293194953 kJ/mol
Kinetic Energy: 17.74785128235817 kJ/mol
Temperature: 88.94066127822009 K
Total Energy: -2899503.681468213 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4268 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899526.181691143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.181691143 kJ/mol
Kinetic Energy: 22.23178654909134 kJ/mol
Temperature: 111.41122187776726 K
Total Energy: -2899503.949904594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4270 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899529.6828171765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6828171765 kJ/mol
Kinetic Energy: 25.802276492118835 kJ/mol
Temperature: 129.30418996544583 K
Total Energy: -2899503.8805406843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4272 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899530.223992846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.223992846 kJ/mol
Kinetic Energy: 26.94601061940193 kJ/mol
Temperature: 135.03583984174062 K
Total Energy: -2899503.2779822266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4274 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899530.3210378774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3210378774 kJ/mol
Kinetic Energy: 27.286813780665398 kJ/mol
Temperature: 136.74372312553908 K
Total Energy: -2899503.0342240967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4276 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899532.453624462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.453624462 kJ/mol
Kinetic Energy: 29.938866540789604 kJ/mol
Temperature: 150.03408275710993 K
Total Energy: -2899502.514757921 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4278 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899535.4681412773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4681412773 kJ/mol
Kinetic Energy: 32.87670721113682 kJ/mol
Temperature: 164.75662509723327 K
Total Energy: -2899502.591434066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4280 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899537.3686028286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3686028286 kJ/mol
Kinetic Energy: 34.698272824287415 kJ/mol
Temperature: 173.88512452050284 K
Total Energy: -2899502.6703300043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4282 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899536.4849908394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4849908394 kJ/mol
Kinetic Energy: 33.27463471889496 kJ/mol
Temperature: 166.75077836783137 K
Total Energy: -2899503.2103561205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4284 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899533.353877263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.353877263 kJ/mol
Kinetic Energy: 29.534060209989548 kJ/mol
Temperature: 148.00545730954627 K
Total Energy: -2899503.819817053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4286 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899530.9520670143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9520670143 kJ/mol
Kinetic Energy: 26.621527183800936 kJ/mol
Temperature: 133.40974038457037 K
Total Energy: -2899504.3305398305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4288 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899530.444564364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.444564364 kJ/mol
Kinetic Energy: 25.661821022629738 kJ/mol
Temperature: 128.6003187115256 K
Total Energy: -2899504.7827433413 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4290 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899529.745276101 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.745276101 kJ/mol
Kinetic Energy: 25.09165647625923 kJ/mol
Temperature: 125.74302568011525 K
Total Energy: -2899504.6536196247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4292 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899527.0727489092 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0727489092 kJ/mol
Kinetic Energy: 22.401671409606934 kJ/mol
Temperature: 112.26257405528041 K
Total Energy: -2899504.6710774996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4294 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899524.0462462744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0462462744 kJ/mol
Kinetic Energy: 19.07323758304119 kJ/mol
Temperature: 95.58263343340816 K
Total Energy: -2899504.9730086913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4296 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899522.8393325326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8393325326 kJ/mol
Kinetic Energy: 18.07897362858057 kJ/mol
Temperature: 90.6000306276968 K
Total Energy: -2899504.760358904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4298 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899524.117800083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.117800083 kJ/mol
Kinetic Energy: 19.43033860810101 kJ/mol
Temperature: 97.37219098641299 K
Total Energy: -2899504.687461475 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4300 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899526.6625738796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6625738796 kJ/mol
Kinetic Energy: 22.30064980313182 kJ/mol
Temperature: 111.75631961690702 K
Total Energy: -2899504.3619240765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4302 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899528.690424071 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.690424071 kJ/mol
Kinetic Energy: 23.834556609392166 kJ/mol
Temperature: 119.44326061711529 K
Total Energy: -2899504.8558674618 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4304 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899529.3883721265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3883721265 kJ/mol
Kinetic Energy: 23.91908899694681 kJ/mol
Temperature: 119.86688183913952 K
Total Energy: -2899505.4692831296 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4306 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899529.6443670914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6443670914 kJ/mol
Kinetic Energy: 23.918075025081635 kJ/mol
Temperature: 119.86180047313236 K
Total Energy: -2899505.7262920663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4308 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899531.0888198954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0888198954 kJ/mol
Kinetic Energy: 25.739580124616623 kJ/mol
Temperature: 128.9899966416077 K
Total Energy: -2899505.349239771 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4310 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899532.792883466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.792883466 kJ/mol
Kinetic Energy: 27.336543947458267 kJ/mol
Temperature: 136.992938303741 K
Total Energy: -2899505.4563395185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4312 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899532.3928500884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3928500884 kJ/mol
Kinetic Energy: 27.389545150101185 kJ/mol
Temperature: 137.25854578132268 K
Total Energy: -2899505.0033049383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4314 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899529.7832486676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7832486676 kJ/mol
Kinetic Energy: 24.420302789658308 kJ/mol
Temperature: 122.3786386403607 K
Total Energy: -2899505.362945878 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4316 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899527.062171025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.062171025 kJ/mol
Kinetic Energy: 21.89008864760399 kJ/mol
Temperature: 109.69885473922389 K
Total Energy: -2899505.1720823776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4318 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899526.146897198 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.146897198 kJ/mol
Kinetic Energy: 20.94929877668619 kJ/mol
Temperature: 104.98422918190616 K
Total Energy: -2899505.1975984215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4320 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899526.7797407787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7797407787 kJ/mol
Kinetic Energy: 21.28970953077078 kJ/mol
Temperature: 106.6901459767238 K
Total Energy: -2899505.490031248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4322 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899527.191753897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.191753897 kJ/mol
Kinetic Energy: 21.285866782069206 kJ/mol
Temperature: 106.67088862521649 K
Total Energy: -2899505.905887115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4324 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899526.054336174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.054336174 kJ/mol
Kinetic Energy: 20.54340846836567 kJ/mol
Temperature: 102.95017154562585 K
Total Energy: -2899505.5109277056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4326 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899524.745269581 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.745269581 kJ/mol
Kinetic Energy: 19.129469368606806 kJ/mol
Temperature: 95.86443048666791 K
Total Energy: -2899505.6158002126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4328 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899526.1497269636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1497269636 kJ/mol
Kinetic Energy: 20.705550730228424 kJ/mol
Temperature: 103.76272286588367 K
Total Energy: -2899505.4441762334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4330 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899529.367648232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.367648232 kJ/mol
Kinetic Energy: 24.299242585897446 kJ/mol
Temperature: 121.77196381501606 K
Total Energy: -2899505.068405646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4332 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899531.1879282994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1879282994 kJ/mol
Kinetic Energy: 26.250933200120926 kJ/mol
Temperature: 131.5525649186595 K
Total Energy: -2899504.9369950993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4334 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899530.697489598 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.697489598 kJ/mol
Kinetic Energy: 25.007482644170523 kJ/mol
Temperature: 125.3212013043536 K
Total Energy: -2899505.6900069537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4336 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899530.049020985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.049020985 kJ/mol
Kinetic Energy: 26.01524578779936 kJ/mol
Temperature: 130.37145324641614 K
Total Energy: -2899504.0337751973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4338 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899530.8904344575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8904344575 kJ/mol
Kinetic Energy: 27.513190746307373 kJ/mol
Temperature: 137.8781769082552 K
Total Energy: -2899503.377243711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4340 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899532.776534202 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.776534202 kJ/mol
Kinetic Energy: 29.614220559597015 kJ/mol
Temperature: 148.4071687273937 K
Total Energy: -2899503.1623136424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4342 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899533.9668477275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9668477275 kJ/mol
Kinetic Energy: 31.02443528175354 kJ/mol
Temperature: 155.47424563363074 K
Total Energy: -2899502.942412446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4344 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899532.947197988 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.947197988 kJ/mol
Kinetic Energy: 30.72655226290226 kJ/mol
Temperature: 153.98145012511074 K
Total Energy: -2899502.2206457253 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4346 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899530.047581726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.047581726 kJ/mol
Kinetic Energy: 27.87428407371044 kJ/mol
Temperature: 139.6877412781294 K
Total Energy: -2899502.1732976525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4348 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899528.012922681 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.012922681 kJ/mol
Kinetic Energy: 26.402130141854286 kJ/mol
Temperature: 132.3102654293899 K
Total Energy: -2899501.610792539 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.31328967989335044 kJ/mol
Step: 4350 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899528.083217614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.083217614 kJ/mol
Kinetic Energy: 26.15110020339489 kJ/mol
Temperature: 131.05226701752562 K
Total Energy: -2899501.9321174105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4352 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899527.918014555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.918014555 kJ/mol
Kinetic Energy: 25.996290042996407 kJ/mol
Temperature: 130.27645941020614 K
Total Energy: -2899501.921724512 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4354 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899525.7935333545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7935333545 kJ/mol
Kinetic Energy: 24.299307703971863 kJ/mol
Temperature: 121.77229014435632 K
Total Energy: -2899501.4942256506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4356 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899522.724207322 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.724207322 kJ/mol
Kinetic Energy: 21.099694307893515 kJ/mol
Temperature: 105.73791354549809 K
Total Energy: -2899501.624513014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4358 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899521.1418780596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1418780596 kJ/mol
Kinetic Energy: 19.46260493993759 kJ/mol
Temperature: 97.53388880802031 K
Total Energy: -2899501.6792731197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4360 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899521.9264027234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9264027234 kJ/mol
Kinetic Energy: 19.80769743025303 kJ/mol
Temperature: 99.26326741292851 K
Total Energy: -2899502.118705293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4362 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899524.117630066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.117630066 kJ/mol
Kinetic Energy: 22.028951063752174 kJ/mol
Temperature: 110.39474264826828 K
Total Energy: -2899502.088679002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4364 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899525.8817697857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8817697857 kJ/mol
Kinetic Energy: 24.000653713941574 kJ/mol
Temperature: 120.27563103086258 K
Total Energy: -2899501.8811160717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4366 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899526.391833843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.391833843 kJ/mol
Kinetic Energy: 24.735048562288284 kJ/mol
Temperature: 123.95593927844195 K
Total Energy: -2899501.656785281 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4368 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899527.138111246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.138111246 kJ/mol
Kinetic Energy: 25.338542580604553 kJ/mol
Temperature: 126.98025789665427 K
Total Energy: -2899501.799568665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4370 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899529.5707420274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5707420274 kJ/mol
Kinetic Energy: 27.645036906003952 kJ/mol
Temperature: 138.5389039136738 K
Total Energy: -2899501.9257051214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4372 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899531.9837492686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9837492686 kJ/mol
Kinetic Energy: 30.177114441990852 kJ/mol
Temperature: 151.22802593050412 K
Total Energy: -2899501.8066348266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4374 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899532.025001617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.025001617 kJ/mol
Kinetic Energy: 30.13362631201744 kJ/mol
Temperature: 151.0100917718247 K
Total Energy: -2899501.891375305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4376 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899530.2337548397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2337548397 kJ/mol
Kinetic Energy: 27.64897745847702 kJ/mol
Temperature: 138.55865139392822 K
Total Energy: -2899502.5847773813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4378 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899528.640440783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.640440783 kJ/mol
Kinetic Energy: 25.823066771030426 kJ/mol
Temperature: 129.40837729072467 K
Total Energy: -2899502.817374012 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4380 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 56.76359385251999 kJ/mol
Temperature: 284.462129722141 K
Total Energy: -2899487.2292337515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4382 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899540.455506295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.455506295 kJ/mol
Kinetic Energy: 44.8229907900095 kJ/mol
Temperature: 224.62361093220255 K
Total Energy: -2899495.632515505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4384 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899533.417565607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.417565607 kJ/mol
Kinetic Energy: 37.49397075921297 kJ/mol
Temperature: 187.89534012973544 K
Total Energy: -2899495.923594848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4386 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899529.3741044695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3741044695 kJ/mol
Kinetic Energy: 32.879692889750004 kJ/mol
Temperature: 164.77158737215862 K
Total Energy: -2899496.49441158 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4388 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899528.4058197713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4058197713 kJ/mol
Kinetic Energy: 31.707384452223778 kJ/mol
Temperature: 158.8967416797529 K
Total Energy: -2899496.698435319 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4390 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899526.0944974343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0944974343 kJ/mol
Kinetic Energy: 29.495137631893158 kJ/mol
Temperature: 147.81040272071348 K
Total Energy: -2899496.5993598024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4392 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899521.110537474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.110537474 kJ/mol
Kinetic Energy: 24.04098142683506 kJ/mol
Temperature: 120.47772723932869 K
Total Energy: -2899497.069556047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4394 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899516.3817571583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3817571583 kJ/mol
Kinetic Energy: 19.627205848693848 kJ/mol
Temperature: 98.3587612637823 K
Total Energy: -2899496.7545513096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4396 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899516.6800302262 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6800302262 kJ/mol
Kinetic Energy: 20.00882564857602 kJ/mol
Temperature: 100.27119093306409 K
Total Energy: -2899496.6712045777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4398 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899522.8126096167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8126096167 kJ/mol
Kinetic Energy: 26.08649817109108 kJ/mol
Temperature: 130.72852374395373 K
Total Energy: -2899496.7261114456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4400 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899529.664845366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.664845366 kJ/mol
Kinetic Energy: 32.28217536211014 kJ/mol
Temperature: 161.77721902930222 K
Total Energy: -2899497.382670004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4402 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899531.828952816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.828952816 kJ/mol
Kinetic Energy: 34.96628022193909 kJ/mol
Temperature: 175.22820289068778 K
Total Energy: -2899496.862672594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4404 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899530.74382855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.74382855 kJ/mol
Kinetic Energy: 33.15187907218933 kJ/mol
Temperature: 166.1356070876614 K
Total Energy: -2899497.591949478 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4406 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899531.56026534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.56026534 kJ/mol
Kinetic Energy: 33.755595207214355 kJ/mol
Temperature: 169.1610388100261 K
Total Energy: -2899497.8046701327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4408 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899534.6226619678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6226619678 kJ/mol
Kinetic Energy: 36.50967413187027 kJ/mol
Temperature: 182.96268707010546 K
Total Energy: -2899498.112987836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4410 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899536.035337427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.035337427 kJ/mol
Kinetic Energy: 38.676550924777985 kJ/mol
Temperature: 193.82166102720714 K
Total Energy: -2899497.3587865024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4412 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899533.512917344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.512917344 kJ/mol
Kinetic Energy: 35.29633289575577 kJ/mol
Temperature: 176.8822117393578 K
Total Energy: -2899498.2165844482 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4414 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899528.768987363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.768987363 kJ/mol
Kinetic Energy: 30.445070445537567 kJ/mol
Temperature: 152.57084674693746 K
Total Energy: -2899498.3239169177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4416 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899525.707499077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.707499077 kJ/mol
Kinetic Energy: 27.45485481619835 kJ/mol
Temperature: 137.58583525417936 K
Total Energy: -2899498.252644261 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4418 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899526.7003387534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7003387534 kJ/mol
Kinetic Energy: 28.475562632083893 kJ/mol
Temperature: 142.70095745530733 K
Total Energy: -2899498.2247761213 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4420 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899529.5421304423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5421304423 kJ/mol
Kinetic Energy: 31.38172334432602 kJ/mol
Temperature: 157.26474049672427 K
Total Energy: -2899498.160407098 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4422 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899529.893903112 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.893903112 kJ/mol
Kinetic Energy: 30.878337666392326 kJ/mol
Temperature: 154.74209962256325 K
Total Energy: -2899499.0155654456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4424 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899526.9598484794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9598484794 kJ/mol
Kinetic Energy: 27.696003049612045 kJ/mol
Temperature: 138.79431300197345 K
Total Energy: -2899499.2638454298 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4426 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899525.2835114854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2835114854 kJ/mol
Kinetic Energy: 25.731735587120056 kJ/mol
Temperature: 128.95068493331883 K
Total Energy: -2899499.5517758983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4428 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899527.293414594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.293414594 kJ/mol
Kinetic Energy: 27.173429161310196 kJ/mol
Temperature: 136.1755133257277 K
Total Energy: -2899500.119985433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4430 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899529.949835487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.949835487 kJ/mol
Kinetic Energy: 29.659107342362404 kJ/mol
Temperature: 148.63211202212221 K
Total Energy: -2899500.290728145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4432 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899529.9258002667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9258002667 kJ/mol
Kinetic Energy: 29.775309026241302 kJ/mol
Temperature: 149.21443911295745 K
Total Energy: -2899500.1504912404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4434 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899527.3305040407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3305040407 kJ/mol
Kinetic Energy: 26.75945308804512 kJ/mol
Temperature: 134.10093510643893 K
Total Energy: -2899500.5710509527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4436 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899524.3956331257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3956331257 kJ/mol
Kinetic Energy: 23.665601953864098 kJ/mol
Temperature: 118.5965700206239 K
Total Energy: -2899500.730031172 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4438 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899524.023802845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.023802845 kJ/mol
Kinetic Energy: 23.24564689397812 kJ/mol
Temperature: 116.49202901793241 K
Total Energy: -2899500.778155951 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4440 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899526.7682732567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7682732567 kJ/mol
Kinetic Energy: 26.78583389520645 kJ/mol
Temperature: 134.2331385149898 K
Total Energy: -2899499.9824393615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4442 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899529.489408042 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.489408042 kJ/mol
Kinetic Energy: 29.680158972740173 kJ/mol
Temperature: 148.73760907058153 K
Total Energy: -2899499.809249069 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4444 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899528.8701111455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8701111455 kJ/mol
Kinetic Energy: 29.7008113861084 kJ/mol
Temperature: 148.8411055036279 K
Total Energy: -2899499.1692997594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4446 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899526.638431894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.638431894 kJ/mol
Kinetic Energy: 27.463926047086716 kJ/mol
Temperature: 137.63129435009935 K
Total Energy: -2899499.174505847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4448 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899527.7345156395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7345156395 kJ/mol
Kinetic Energy: 28.34234656393528 kJ/mol
Temperature: 142.03336536173376 K
Total Energy: -2899499.3921690756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4450 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899531.359170937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.359170937 kJ/mol
Kinetic Energy: 32.087808825075626 kJ/mol
Temperature: 160.80318064802555 K
Total Energy: -2899499.271362112 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4452 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899532.761969543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.761969543 kJ/mol
Kinetic Energy: 32.875777781009674 kJ/mol
Temperature: 164.75196739930664 K
Total Energy: -2899499.886191762 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4454 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899530.5608815593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5608815593 kJ/mol
Kinetic Energy: 30.25820644199848 kJ/mol
Temperature: 151.63440617283922 K
Total Energy: -2899500.3026751173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4456 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899526.8467876227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8467876227 kJ/mol
Kinetic Energy: 26.86780035495758 kJ/mol
Temperature: 134.64390097952244 K
Total Energy: -2899499.9789872677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4458 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899524.298222921 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.298222921 kJ/mol
Kinetic Energy: 23.947568371891975 kJ/mol
Temperature: 120.00960190142284 K
Total Energy: -2899500.350654549 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4460 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899524.5977932173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5977932173 kJ/mol
Kinetic Energy: 23.550239138305187 kJ/mol
Temperature: 118.01844679097266 K
Total Energy: -2899501.047554079 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4462 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899525.620406966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.620406966 kJ/mol
Kinetic Energy: 24.758409276604652 kJ/mol
Temperature: 124.07300795037152 K
Total Energy: -2899500.8619976896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4464 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899523.82637987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.82637987 kJ/mol
Kinetic Energy: 22.302584901452065 kJ/mol
Temperature: 111.76601706824931 K
Total Energy: -2899501.5237949686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4466 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899520.2315953057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2315953057 kJ/mol
Kinetic Energy: 18.769359912723303 kJ/mol
Temperature: 94.05979663949026 K
Total Energy: -2899501.462235393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4468 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899519.9600987816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9600987816 kJ/mol
Kinetic Energy: 18.10810541547835 kJ/mol
Temperature: 90.74602015339674 K
Total Energy: -2899501.851993366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4470 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899524.653545292 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.653545292 kJ/mol
Kinetic Energy: 22.496857576072216 kJ/mol
Temperature: 112.7395850722916 K
Total Energy: -2899502.156687716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4472 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899529.7958617145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7958617145 kJ/mol
Kinetic Energy: 27.294069945812225 kJ/mol
Temperature: 136.78008629515526 K
Total Energy: -2899502.5017917687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4474 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899531.8638536218 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8638536218 kJ/mol
Kinetic Energy: 28.506367206573486 kJ/mol
Temperature: 142.85532990197203 K
Total Energy: -2899503.357486415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4476 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899531.492414328 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.492414328 kJ/mol
Kinetic Energy: 28.15807205438614 kJ/mol
Temperature: 141.10990164349133 K
Total Energy: -2899503.3343422734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4478 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899531.1093182447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1093182447 kJ/mol
Kinetic Energy: 27.780062645673752 kJ/mol
Temperature: 139.21556490123518 K
Total Energy: -2899503.329255599 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4480 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899532.5759499734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5759499734 kJ/mol
Kinetic Energy: 28.45195272564888 kJ/mol
Temperature: 142.58263999492078 K
Total Energy: -2899504.123997248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4482 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899534.984013191 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.984013191 kJ/mol
Kinetic Energy: 31.275017648935318 kJ/mol
Temperature: 156.7300011100113 K
Total Energy: -2899503.708995542 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4484 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899534.4586987086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4586987086 kJ/mol
Kinetic Energy: 30.273543909192085 kJ/mol
Temperature: 151.71126756032945 K
Total Energy: -2899504.1851547994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4486 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899529.941576121 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.941576121 kJ/mol
Kinetic Energy: 26.141464821994305 kJ/mol
Temperature: 131.00398076699298 K
Total Energy: -2899503.800111299 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4488 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899526.0773012047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0773012047 kJ/mol
Kinetic Energy: 22.258996345102787 kJ/mol
Temperature: 111.54757963803931 K
Total Energy: -2899503.8183048596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4490 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899527.203969296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.203969296 kJ/mol
Kinetic Energy: 24.002523571252823 kJ/mol
Temperature: 120.28500153679666 K
Total Energy: -2899503.201445725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4492 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899530.676343706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.676343706 kJ/mol
Kinetic Energy: 27.28336077928543 kJ/mol
Temperature: 136.72641893354182 K
Total Energy: -2899503.3929829267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4494 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899532.562976563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.562976563 kJ/mol
Kinetic Energy: 29.64309412240982 kJ/mol
Temperature: 148.55186420230913 K
Total Energy: -2899502.9198824405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4496 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899532.6481379354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6481379354 kJ/mol
Kinetic Energy: 28.740514650940895 kJ/mol
Temperature: 144.02872425869302 K
Total Energy: -2899503.9076232845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4498 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899533.1631538486 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1631538486 kJ/mol
Kinetic Energy: 29.426836878061295 kJ/mol
Temperature: 147.46812386594047 K
Total Energy: -2899503.7363169705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4500 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899535.602697337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.602697337 kJ/mol
Kinetic Energy: 32.44236747175455 kJ/mol
Temperature: 162.5799974578937 K
Total Energy: -2899503.1603298653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4502 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899538.909586426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.909586426 kJ/mol
Kinetic Energy: 35.58558709919453 kJ/mol
Temperature: 178.33176524992396 K
Total Energy: -2899503.3239993267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4504 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899539.8846207405 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8846207405 kJ/mol
Kinetic Energy: 37.33726607263088 kJ/mol
Temperature: 187.1100383921746 K
Total Energy: -2899502.547354668 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4506 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899536.2685009483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2685009483 kJ/mol
Kinetic Energy: 33.623201832175255 kJ/mol
Temperature: 168.49756951802578 K
Total Energy: -2899502.645299116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4508 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899531.6535831555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6535831555 kJ/mol
Kinetic Energy: 29.049106031656265 kJ/mol
Temperature: 145.57518309638152 K
Total Energy: -2899502.604477124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4510 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899530.1354261218 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1354261218 kJ/mol
Kinetic Energy: 28.3525510430336 kJ/mol
Temperature: 142.0845035589479 K
Total Energy: -2899501.7828750787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4512 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899543.72770001 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.72770001 kJ/mol
Kinetic Energy: 39.47535286843777 kJ/mol
Temperature: 197.82473565123502 K
Total Energy: -2899504.2523471415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4514 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899540.8627491323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.8627491323 kJ/mol
Kinetic Energy: 36.20394602417946 kJ/mol
Temperature: 181.43057709032504 K
Total Energy: -2899504.658803108 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4516 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899536.8022652846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8022652846 kJ/mol
Kinetic Energy: 32.58870142465457 kJ/mol
Temperature: 163.3133278386436 K
Total Energy: -2899504.21356386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4518 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899533.3488744395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3488744395 kJ/mol
Kinetic Energy: 28.30814318358898 kJ/mol
Temperature: 141.86196031570577 K
Total Energy: -2899505.040731256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4520 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899530.4855273333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4855273333 kJ/mol
Kinetic Energy: 25.78931427001953 kJ/mol
Temperature: 129.23923175800957 K
Total Energy: -2899504.6962130633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4522 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899527.11523501 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.11523501 kJ/mol
Kinetic Energy: 22.384808987379074 kJ/mol
Temperature: 112.17807058723585 K
Total Energy: -2899504.730426023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4524 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899523.3785363226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3785363226 kJ/mol
Kinetic Energy: 18.92124181985855 kJ/mol
Temperature: 94.8209297503043 K
Total Energy: -2899504.4572945028 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4526 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899520.7570869834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7570869834 kJ/mol
Kinetic Energy: 16.42911623045802 kJ/mol
Temperature: 82.33202084616083 K
Total Energy: -2899504.327970753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4528 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899520.9067559773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9067559773 kJ/mol
Kinetic Energy: 16.088454134762287 kJ/mol
Temperature: 80.62484449103097 K
Total Energy: -2899504.8183018425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4530 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899523.1104099904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1104099904 kJ/mol
Kinetic Energy: 18.39610855281353 kJ/mol
Temperature: 92.18930413618824 K
Total Energy: -2899504.7143014376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4532 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899524.716498438 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.716498438 kJ/mol
Kinetic Energy: 19.917598232626915 kJ/mol
Temperature: 99.81401859303654 K
Total Energy: -2899504.798900205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4534 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899524.6720902757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6720902757 kJ/mol
Kinetic Energy: 20.700225308537483 kJ/mol
Temperature: 103.73603532386846 K
Total Energy: -2899503.971864967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4536 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899524.5455944957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5455944957 kJ/mol
Kinetic Energy: 20.60494454205036 kJ/mol
Temperature: 103.25855023321505 K
Total Energy: -2899503.9406499537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4538 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899525.4780037142 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4780037142 kJ/mol
Kinetic Energy: 21.95964840054512 kJ/mol
Temperature: 110.04744287682473 K
Total Energy: -2899503.5183553137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4540 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899527.3781639165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3781639165 kJ/mol
Kinetic Energy: 23.471257090568542 kJ/mol
Temperature: 117.62264025399836 K
Total Energy: -2899503.906906826 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4542 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899528.788630123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.788630123 kJ/mol
Kinetic Energy: 25.345997989177704 kJ/mol
Temperature: 127.0176195444417 K
Total Energy: -2899503.4426321336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4544 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899528.599781326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.599781326 kJ/mol
Kinetic Energy: 24.97339180856943 kJ/mol
Temperature: 125.15036025922369 K
Total Energy: -2899503.6263895174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4546 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899527.8385822275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8385822275 kJ/mol
Kinetic Energy: 23.88588149100542 kJ/mol
Temperature: 119.70046746644509 K
Total Energy: -2899503.9527007365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4548 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899528.317231638 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.317231638 kJ/mol
Kinetic Energy: 23.503621961921453 kJ/mol
Temperature: 117.78483189142625 K
Total Energy: -2899504.813609676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4550 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899530.0785539323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0785539323 kJ/mol
Kinetic Energy: 25.03774020820856 kJ/mol
Temperature: 125.47283249121655 K
Total Energy: -2899505.040813724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4552 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899531.4670609226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4670609226 kJ/mol
Kinetic Energy: 27.0348848849535 kJ/mol
Temperature: 135.48121972593145 K
Total Energy: -2899504.4321760377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4554 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899530.6256625694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6256625694 kJ/mol
Kinetic Energy: 25.79414626955986 kJ/mol
Temperature: 129.26344658985462 K
Total Energy: -2899504.8315163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4556 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899528.460406584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.460406584 kJ/mol
Kinetic Energy: 23.683102764189243 kJ/mol
Temperature: 118.68427267366395 K
Total Energy: -2899504.77730382 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4558 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899527.299616344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.299616344 kJ/mol
Kinetic Energy: 22.766580536961555 kJ/mol
Temperature: 114.09126072709401 K
Total Energy: -2899504.533035807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4560 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899527.839210754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.839210754 kJ/mol
Kinetic Energy: 23.393612697720528 kJ/mol
Temperature: 117.23353717134447 K
Total Energy: -2899504.445598056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4562 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899528.707084682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.707084682 kJ/mol
Kinetic Energy: 23.991633027791977 kJ/mol
Temperature: 120.23042523222453 K
Total Energy: -2899504.715451654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4564 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899528.6024272675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6024272675 kJ/mol
Kinetic Energy: 24.449605405330658 kJ/mol
Temperature: 122.5254842485201 K
Total Energy: -2899504.152821862 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4566 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899527.865343064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.865343064 kJ/mol
Kinetic Energy: 23.0766459107399 kJ/mol
Temperature: 115.64510625715754 K
Total Energy: -2899504.7886971533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4568 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899528.104226359 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.104226359 kJ/mol
Kinetic Energy: 23.957689851522446 kJ/mol
Temperature: 120.06032415940925 K
Total Energy: -2899504.1465365076 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4570 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899530.103981738 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.103981738 kJ/mol
Kinetic Energy: 25.08101376891136 kJ/mol
Temperature: 125.68969136858364 K
Total Energy: -2899505.022967969 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4572 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899532.3951819343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3951819343 kJ/mol
Kinetic Energy: 27.131434828042984 kJ/mol
Temperature: 135.96506510237367 K
Total Energy: -2899505.2637471063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4574 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899532.6994920336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6994920336 kJ/mol
Kinetic Energy: 26.362140983343124 kJ/mol
Temperature: 132.10986583479345 K
Total Energy: -2899506.33735105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4576 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899531.2372114407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2372114407 kJ/mol
Kinetic Energy: 25.127159297466278 kJ/mol
Temperature: 125.9209426766666 K
Total Energy: -2899506.110052143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4578 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899530.0976309516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0976309516 kJ/mol
Kinetic Energy: 24.020716451108456 kJ/mol
Temperature: 120.37617239118192 K
Total Energy: -2899506.0769145004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4580 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899530.716034053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.716034053 kJ/mol
Kinetic Energy: 24.238579204306006 kJ/mol
Temperature: 121.46795849131365 K
Total Energy: -2899506.4774548486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4582 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899531.7652470954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7652470954 kJ/mol
Kinetic Energy: 24.937923472374678 kJ/mol
Temperature: 124.9726160790741 K
Total Energy: -2899506.827323623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4584 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899531.6584809856 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6584809856 kJ/mol
Kinetic Energy: 25.52155688405037 kJ/mol
Temperature: 127.89740628340144 K
Total Energy: -2899506.1369241015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4586 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899530.3485890934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3485890934 kJ/mol
Kinetic Energy: 23.85859125852585 kJ/mol
Temperature: 119.56370661102919 K
Total Energy: -2899506.489997835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4588 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899529.014937231 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.014937231 kJ/mol
Kinetic Energy: 22.47607271373272 kJ/mol
Temperature: 112.63542489134117 K
Total Energy: -2899506.538864517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4590 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899529.1228918224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1228918224 kJ/mol
Kinetic Energy: 22.552657946944237 kJ/mol
Temperature: 113.01922015633475 K
Total Energy: -2899506.5702338754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4592 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899530.264686166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.264686166 kJ/mol
Kinetic Energy: 23.854501485824585 kJ/mol
Temperature: 119.54321133626375 K
Total Energy: -2899506.41018468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4594 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899530.360226138 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.360226138 kJ/mol
Kinetic Energy: 23.58779203891754 kJ/mol
Temperature: 118.20663744911154 K
Total Energy: -2899506.772434099 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4596 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899528.5204465934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5204465934 kJ/mol
Kinetic Energy: 22.62156790494919 kJ/mol
Temperature: 113.36455194529937 K
Total Energy: -2899505.8988786885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4598 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899526.255333073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.255333073 kJ/mol
Kinetic Energy: 20.09442099183798 kJ/mol
Temperature: 100.70013899618101 K
Total Energy: -2899506.160912081 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4600 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899525.587193765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.587193765 kJ/mol
Kinetic Energy: 19.488815039396286 kJ/mol
Temperature: 97.66523674084536 K
Total Energy: -2899506.098378726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4602 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899526.814343938 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.814343938 kJ/mol
Kinetic Energy: 21.345387637615204 kJ/mol
Temperature: 106.96916835316128 K
Total Energy: -2899505.4689563005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4604 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899527.765965164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.765965164 kJ/mol
Kinetic Energy: 22.29614306986332 kJ/mol
Temperature: 111.73373480758403 K
Total Energy: -2899505.4698220943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4606 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899527.116364025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.116364025 kJ/mol
Kinetic Energy: 21.461818546056747 kJ/mol
Temperature: 107.55264416807914 K
Total Energy: -2899505.654545479 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4608 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899525.5458859485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5458859485 kJ/mol
Kinetic Energy: 19.941194772720337 kJ/mol
Temperature: 99.93226907003219 K
Total Energy: -2899505.6046911757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4610 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899525.2963493615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2963493615 kJ/mol
Kinetic Energy: 19.718141674995422 kJ/mol
Temperature: 98.81447234657591 K
Total Energy: -2899505.5782076865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4612 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899527.1083212015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1083212015 kJ/mol
Kinetic Energy: 21.601866990327835 kJ/mol
Temperature: 108.25447567693554 K
Total Energy: -2899505.506454211 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4614 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899528.975305652 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.975305652 kJ/mol
Kinetic Energy: 23.45040515065193 kJ/mol
Temperature: 117.51814392395751 K
Total Energy: -2899505.524900501 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4616 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899529.1528057866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1528057866 kJ/mol
Kinetic Energy: 24.558410048484802 kJ/mol
Temperature: 123.07074219317562 K
Total Energy: -2899504.594395738 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4618 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899527.9416586077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9416586077 kJ/mol
Kinetic Energy: 22.791089564561844 kJ/mol
Temperature: 114.21408399664793 K
Total Energy: -2899505.150569043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4620 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899527.853060092 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.853060092 kJ/mol
Kinetic Energy: 22.646854877471924 kJ/mol
Temperature: 113.49127376768313 K
Total Energy: -2899505.2062052144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4622 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899529.993969771 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.993969771 kJ/mol
Kinetic Energy: 24.19888162612915 kJ/mol
Temperature: 121.26902010727936 K
Total Energy: -2899505.795088145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4624 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899532.5079397503 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5079397503 kJ/mol
Kinetic Energy: 26.27231213450432 kJ/mol
Temperature: 131.65970220143427 K
Total Energy: -2899506.235627616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4626 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899533.2969500534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2969500534 kJ/mol
Kinetic Energy: 27.395708739757538 kJ/mol
Temperature: 137.2894336748013 K
Total Energy: -2899505.9012413137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4628 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899532.248969245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.248969245 kJ/mol
Kinetic Energy: 26.51408013701439 kJ/mol
Temperature: 132.87128582792852 K
Total Energy: -2899505.7348891078 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4630 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899531.3209828236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3209828236 kJ/mol
Kinetic Energy: 26.626870155334473 kJ/mol
Temperature: 133.4365158749564 K
Total Energy: -2899504.6941126683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4632 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899532.1952114617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1952114617 kJ/mol
Kinetic Energy: 27.01574730500579 kJ/mol
Temperature: 135.38531465050937 K
Total Energy: -2899505.1794641567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4634 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899534.0440120874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0440120874 kJ/mol
Kinetic Energy: 29.407746016979218 kJ/mol
Temperature: 147.3724529150182 K
Total Energy: -2899504.6362660704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4636 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899534.273257467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.273257467 kJ/mol
Kinetic Energy: 29.276690781116486 kJ/mol
Temperature: 146.71568950427275 K
Total Energy: -2899504.996566686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4638 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899531.932714987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.932714987 kJ/mol
Kinetic Energy: 26.516897901892662 kJ/mol
Temperature: 132.88540662867297 K
Total Energy: -2899505.415817085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4640 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899529.3223770084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3223770084 kJ/mol
Kinetic Energy: 23.811807796359062 kJ/mol
Temperature: 119.32925839553536 K
Total Energy: -2899505.510569212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4642 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899529.066578854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.066578854 kJ/mol
Kinetic Energy: 23.399852842092514 kJ/mol
Temperature: 117.26480870715386 K
Total Energy: -2899505.666726012 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4644 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899530.737791733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.737791733 kJ/mol
Kinetic Energy: 25.10187067091465 kJ/mol
Temperature: 125.79421256536826 K
Total Energy: -2899505.635921062 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4646 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899531.8751187404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8751187404 kJ/mol
Kinetic Energy: 25.12978158891201 kJ/mol
Temperature: 125.93408389199105 K
Total Energy: -2899506.7453371515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4648 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899531.1861894326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1861894326 kJ/mol
Kinetic Energy: 24.769125945866108 kJ/mol
Temperature: 124.12671291080024 K
Total Energy: -2899506.4170634868 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4650 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899529.8984139757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8984139757 kJ/mol
Kinetic Energy: 24.593206100165844 kJ/mol
Temperature: 123.24511732158675 K
Total Energy: -2899505.3052078756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4652 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899529.734570311 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.734570311 kJ/mol
Kinetic Energy: 23.938940815627575 kJ/mol
Temperature: 119.96636621349855 K
Total Energy: -2899505.7956294953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4654 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899530.6641666526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6641666526 kJ/mol
Kinetic Energy: 25.710041970014572 kJ/mol
Temperature: 128.84197066587416 K
Total Energy: -2899504.9541246826 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4656 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899530.5396400616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5396400616 kJ/mol
Kinetic Energy: 25.944631807506084 kJ/mol
Temperature: 130.01758200854894 K
Total Energy: -2899504.595008254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4658 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899527.753408189 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.753408189 kJ/mol
Kinetic Energy: 23.445260606706142 kJ/mol
Temperature: 117.49236282329164 K
Total Energy: -2899504.308147582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4660 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899523.7488490464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7488490464 kJ/mol
Kinetic Energy: 19.20327763259411 kJ/mol
Temperature: 96.23430939214158 K
Total Energy: -2899504.545571414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4662 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899521.530232922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.530232922 kJ/mol
Kinetic Energy: 17.236348062753677 kJ/mol
Temperature: 86.37734057681305 K
Total Energy: -2899504.2938848594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4664 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899521.9308401174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9308401174 kJ/mol
Kinetic Energy: 17.62597954273224 kJ/mol
Temperature: 88.32991956413824 K
Total Energy: -2899504.3048605747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4666 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899522.9525475316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9525475316 kJ/mol
Kinetic Energy: 18.36508433520794 kJ/mol
Temperature: 92.03383098140564 K
Total Energy: -2899504.5874631964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4668 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899522.591715508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.591715508 kJ/mol
Kinetic Energy: 17.90658710896969 kJ/mol
Temperature: 89.73614176556264 K
Total Energy: -2899504.685128399 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4670 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899521.7281826995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7281826995 kJ/mol
Kinetic Energy: 16.40742685366422 kJ/mol
Temperature: 82.22332782839418 K
Total Energy: -2899505.320755846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4672 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899522.5867323917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5867323917 kJ/mol
Kinetic Energy: 17.216068543493748 kJ/mol
Temperature: 86.2757128459578 K
Total Energy: -2899505.3706638482 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4674 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899525.8109962717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8109962717 kJ/mol
Kinetic Energy: 20.491043996065855 kJ/mol
Temperature: 102.68775494545633 K
Total Energy: -2899505.3199522756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4676 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899529.2987335394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2987335394 kJ/mol
Kinetic Energy: 24.140887879533693 kJ/mol
Temperature: 120.97839325391324 K
Total Energy: -2899505.15784566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4678 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899530.9425923736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9425923736 kJ/mol
Kinetic Energy: 25.565737955272198 kJ/mol
Temperature: 128.1188130119081 K
Total Energy: -2899505.3768544183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4680 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899530.8445386244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8445386244 kJ/mol
Kinetic Energy: 25.893247589468956 kJ/mol
Temperature: 129.76007780374252 K
Total Energy: -2899504.951291035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4682 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899531.000134366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.000134366 kJ/mol
Kinetic Energy: 25.83572393655777 kJ/mol
Temperature: 129.47180675348048 K
Total Energy: -2899505.1644104295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4684 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899533.2050972804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2050972804 kJ/mol
Kinetic Energy: 27.65876391157508 kJ/mol
Temperature: 138.607694717329 K
Total Energy: -2899505.546333369 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4686 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899536.02763356 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.02763356 kJ/mol
Kinetic Energy: 30.304860651493073 kJ/mol
Temperature: 151.86820665819636 K
Total Energy: -2899505.7227729084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4688 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899537.1305344068 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1305344068 kJ/mol
Kinetic Energy: 32.176929131150246 kJ/mol
Temperature: 161.2497935269307 K
Total Energy: -2899504.9536052756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4690 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899536.5498283855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5498283855 kJ/mol
Kinetic Energy: 31.74630320072174 kJ/mol
Temperature: 159.0917770771348 K
Total Energy: -2899504.8035251847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4692 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899536.189328548 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.189328548 kJ/mol
Kinetic Energy: 31.654318690299988 kJ/mol
Temperature: 158.63081067313993 K
Total Energy: -2899504.5350098577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4694 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899536.904343838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.904343838 kJ/mol
Kinetic Energy: 32.601189732551575 kJ/mol
Temperature: 163.3759110970299 K
Total Energy: -2899504.3031541053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4696 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899537.5133543224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5133543224 kJ/mol
Kinetic Energy: 33.207880079746246 kJ/mol
Temperature: 166.41624763197956 K
Total Energy: -2899504.3054742427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4698 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899536.147441104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.147441104 kJ/mol
Kinetic Energy: 33.14595127105713 kJ/mol
Temperature: 166.10590081256163 K
Total Energy: -2899503.001489833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4700 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899532.7990171276 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7990171276 kJ/mol
Kinetic Energy: 29.443733394145966 kJ/mol
Temperature: 147.5527981901705 K
Total Energy: -2899503.3552837335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4702 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899529.555694008 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.555694008 kJ/mol
Kinetic Energy: 26.631172478199005 kJ/mol
Temperature: 133.45807631258435 K
Total Energy: -2899502.9245215296 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4704 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899527.9972188035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9972188035 kJ/mol
Kinetic Energy: 25.373011641204357 kJ/mol
Temperature: 127.15299435892297 K
Total Energy: -2899502.6242071623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4706 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899527.3794859657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3794859657 kJ/mol
Kinetic Energy: 24.512467592954636 kJ/mol
Temperature: 122.84050855471483 K
Total Energy: -2899502.8670183728 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.38640110800464716 kJ/mol
Step: 4708 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899525.8804313107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8804313107 kJ/mol
Kinetic Energy: 23.321139155887067 kJ/mol
Temperature: 116.87034702323622 K
Total Energy: -2899502.559292155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4710 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899523.1618758077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1618758077 kJ/mol
Kinetic Energy: 21.385422471910715 kJ/mol
Temperature: 107.16979684501405 K
Total Energy: -2899501.776453336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4712 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899520.9471055376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9471055376 kJ/mol
Kinetic Energy: 19.760704139247537 kJ/mol
Temperature: 99.0277676720769 K
Total Energy: -2899501.1864013984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4714 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899521.015388349 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.015388349 kJ/mol
Kinetic Energy: 20.084605254232883 kJ/mol
Temperature: 100.65094891792076 K
Total Energy: -2899500.930783095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4716 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899522.664852857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.664852857 kJ/mol
Kinetic Energy: 21.49572952091694 kJ/mol
Temperature: 107.72258386842205 K
Total Energy: -2899501.169123336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4718 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899523.9495044043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9495044043 kJ/mol
Kinetic Energy: 23.699282862246037 kJ/mol
Temperature: 118.76535677775199 K
Total Energy: -2899500.250221542 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4720 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899523.944649245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.944649245 kJ/mol
Kinetic Energy: 22.904791347682476 kJ/mol
Temperature: 114.78388321450109 K
Total Energy: -2899501.0398578974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4722 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899523.9262355412 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9262355412 kJ/mol
Kinetic Energy: 22.24167688190937 kJ/mol
Temperature: 111.46078577860814 K
Total Energy: -2899501.6845586593 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4724 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899525.381234277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.381234277 kJ/mol
Kinetic Energy: 23.08099603652954 kJ/mol
Temperature: 115.66690625188471 K
Total Energy: -2899502.3002382405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4726 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899528.3596664416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3596664416 kJ/mol
Kinetic Energy: 25.782279014587402 kJ/mol
Temperature: 129.20397564387835 K
Total Energy: -2899502.577387427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4728 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899531.0155591704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0155591704 kJ/mol
Kinetic Energy: 28.169344946742058 kJ/mol
Temperature: 141.16639403148255 K
Total Energy: -2899502.8462142237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4730 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899532.18966244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.18966244 kJ/mol
Kinetic Energy: 30.043949738144875 kJ/mol
Temperature: 150.56069124133234 K
Total Energy: -2899502.145712702 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4732 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899532.656812118 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.656812118 kJ/mol
Kinetic Energy: 31.360232785344124 kJ/mol
Temperature: 157.1570438242269 K
Total Energy: -2899501.2965793326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4734 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899533.9344016053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9344016053 kJ/mol
Kinetic Energy: 32.8900336176157 kJ/mol
Temperature: 164.82340835937794 K
Total Energy: -2899501.0443679877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4736 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899535.9029985038 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9029985038 kJ/mol
Kinetic Energy: 34.31846625730395 kJ/mol
Temperature: 171.98178159251142 K
Total Energy: -2899501.5845322465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4738 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899536.9034779905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9034779905 kJ/mol
Kinetic Energy: 34.95712547004223 kJ/mol
Temperature: 175.18232524191833 K
Total Energy: -2899501.9463525205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4740 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899535.7563962233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7563962233 kJ/mol
Kinetic Energy: 33.98168854415417 kJ/mol
Temperature: 170.29407123057692 K
Total Energy: -2899501.774707679 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4742 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899533.579213561 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.579213561 kJ/mol
Kinetic Energy: 31.52267023921013 kJ/mol
Temperature: 157.97107445437726 K
Total Energy: -2899502.056543322 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4744 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899532.1556982165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1556982165 kJ/mol
Kinetic Energy: 29.540206998586655 kJ/mol
Temperature: 148.0362610070681 K
Total Energy: -2899502.615491218 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4746 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899532.0241308934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0241308934 kJ/mol
Kinetic Energy: 29.561875596642494 kJ/mol
Temperature: 148.14484989534517 K
Total Energy: -2899502.4622552968 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4748 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899531.9300185647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9300185647 kJ/mol
Kinetic Energy: 30.173532903194427 kJ/mol
Temperature: 151.21007759276566 K
Total Energy: -2899501.7564856615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4750 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899530.7173502157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7173502157 kJ/mol
Kinetic Energy: 29.116635099053383 kJ/mol
Temperature: 145.91359476178528 K
Total Energy: -2899501.6007151166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4752 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899528.943907185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.943907185 kJ/mol
Kinetic Energy: 26.536880135536194 kJ/mol
Temperature: 132.98554455781135 K
Total Energy: -2899502.4070270495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4754 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899528.3424973604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3424973604 kJ/mol
Kinetic Energy: 25.37418019771576 kJ/mol
Temperature: 127.15885040240741 K
Total Energy: -2899502.9683171627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4756 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899529.490380451 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.490380451 kJ/mol
Kinetic Energy: 26.492690965533257 kJ/mol
Temperature: 132.76409724349318 K
Total Energy: -2899502.9976894855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4758 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899530.7652983842 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7652983842 kJ/mol
Kinetic Energy: 28.969738483428955 kJ/mol
Temperature: 145.17744468224544 K
Total Energy: -2899501.795559901 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4760 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899530.603190987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.603190987 kJ/mol
Kinetic Energy: 28.810159146785736 kJ/mol
Temperature: 144.37773707248562 K
Total Energy: -2899501.79303184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4762 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899529.449867587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.449867587 kJ/mol
Kinetic Energy: 27.82746583223343 kJ/mol
Temperature: 139.45311877140443 K
Total Energy: -2899501.622401755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4764 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899528.924572738 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.924572738 kJ/mol
Kinetic Energy: 26.739518240094185 kJ/mol
Temperature: 134.00103464350235 K
Total Energy: -2899502.185054498 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4766 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899529.3648724123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3648724123 kJ/mol
Kinetic Energy: 28.018721908330917 kJ/mol
Temperature: 140.41156955009092 K
Total Energy: -2899501.346150504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4768 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899529.9881325383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9881325383 kJ/mol
Kinetic Energy: 29.14442417025566 kJ/mol
Temperature: 146.0528554716998 K
Total Energy: -2899500.843708368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4770 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899529.598702576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.598702576 kJ/mol
Kinetic Energy: 27.999836534261703 kJ/mol
Temperature: 140.31692836612564 K
Total Energy: -2899501.5988660417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4772 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899528.592769123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.592769123 kJ/mol
Kinetic Energy: 27.39780017733574 kJ/mol
Temperature: 137.2999145965911 K
Total Energy: -2899501.194968946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4774 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899528.5435827943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5435827943 kJ/mol
Kinetic Energy: 27.473513960838318 kJ/mol
Temperature: 137.67934272371818 K
Total Energy: -2899501.0700688334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4776 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899530.077465909 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.077465909 kJ/mol
Kinetic Energy: 29.599717140197754 kJ/mol
Temperature: 148.3344870437553 K
Total Energy: -2899500.477748769 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4778 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899531.6591671156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6591671156 kJ/mol
Kinetic Energy: 31.335071250796318 kJ/mol
Temperature: 157.03095061520384 K
Total Energy: -2899500.324095865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4780 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899532.074451714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.074451714 kJ/mol
Kinetic Energy: 31.598404422402382 kJ/mol
Temperature: 158.35060481145098 K
Total Energy: -2899500.4760472914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4782 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899531.5313210855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5313210855 kJ/mol
Kinetic Energy: 31.063615202903748 kJ/mol
Temperature: 155.67058985809422 K
Total Energy: -2899500.4677058826 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4784 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899531.2265088786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2265088786 kJ/mol
Kinetic Energy: 31.42857274413109 kJ/mol
Temperature: 157.4995191486782 K
Total Energy: -2899499.7979361345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4786 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899531.7242498267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7242498267 kJ/mol
Kinetic Energy: 32.357414811849594 kJ/mol
Temperature: 162.15427010481403 K
Total Energy: -2899499.366835015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4788 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899532.175400746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.175400746 kJ/mol
Kinetic Energy: 32.76091891527176 kJ/mol
Temperature: 164.17636963764681 K
Total Energy: -2899499.414481831 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4790 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899531.151994274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.151994274 kJ/mol
Kinetic Energy: 31.728899091482162 kJ/mol
Temperature: 159.00455902689876 K
Total Energy: -2899499.4230951825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4792 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899528.908431122 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.908431122 kJ/mol
Kinetic Energy: 29.89888960123062 kJ/mol
Temperature: 149.8337443959366 K
Total Energy: -2899499.009541521 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4794 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899527.526188638 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.526188638 kJ/mol
Kinetic Energy: 28.029962703585625 kJ/mol
Temperature: 140.46790108833412 K
Total Energy: -2899499.4962259345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4796 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899528.623207959 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.623207959 kJ/mol
Kinetic Energy: 29.043075401335955 kJ/mol
Temperature: 145.54496150842252 K
Total Energy: -2899499.5801325575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4798 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899530.9635424158 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9635424158 kJ/mol
Kinetic Energy: 30.46533327177167 kJ/mol
Temperature: 152.67239082322902 K
Total Energy: -2899500.498209144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4800 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899532.775954024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.775954024 kJ/mol
Kinetic Energy: 31.720177652314305 kJ/mol
Temperature: 158.96085285906207 K
Total Energy: -2899501.0557763716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4802 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899533.541376989 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.541376989 kJ/mol
Kinetic Energy: 32.887769877910614 kJ/mol
Temperature: 164.81206397164732 K
Total Energy: -2899500.653607111 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4804 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899534.511498368 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.511498368 kJ/mol
Kinetic Energy: 34.260250464081764 kJ/mol
Temperature: 171.6900419861984 K
Total Energy: -2899500.251247904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4806 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899536.2935389704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2935389704 kJ/mol
Kinetic Energy: 35.52406555600464 kJ/mol
Temperature: 178.0234593797027 K
Total Energy: -2899500.7694734144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4808 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899537.867201976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.867201976 kJ/mol
Kinetic Energy: 37.02923861891031 kJ/mol
Temperature: 185.56640558897513 K
Total Energy: -2899500.837963357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4810 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899543.368593125 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.368593125 kJ/mol
Kinetic Energy: 34.85361075401306 kJ/mol
Temperature: 174.66357696365137 K
Total Energy: -2899508.514982371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4812 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899536.726019176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.726019176 kJ/mol
Kinetic Energy: 27.76932357251644 kJ/mol
Temperature: 139.16174766708494 K
Total Energy: -2899508.9566956037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4814 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899529.0668825787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0668825787 kJ/mol
Kinetic Energy: 20.844323366880417 kJ/mol
Temperature: 104.458160858618 K
Total Energy: -2899508.222559212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4816 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899526.178048871 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.178048871 kJ/mol
Kinetic Energy: 18.694929718971252 kJ/mol
Temperature: 93.68680102745503 K
Total Energy: -2899507.483119152 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4818 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899528.1477532983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1477532983 kJ/mol
Kinetic Energy: 20.82739482820034 kJ/mol
Temperature: 104.37332605801447 K
Total Energy: -2899507.32035847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4820 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899529.813820225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.813820225 kJ/mol
Kinetic Energy: 22.852161871269345 kJ/mol
Temperature: 114.52013858646471 K
Total Energy: -2899506.961658354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4822 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899526.4668361675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4668361675 kJ/mol
Kinetic Energy: 19.6723626088351 kJ/mol
Temperature: 98.58505750912764 K
Total Energy: -2899506.7944735587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4824 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899520.115692241 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.115692241 kJ/mol
Kinetic Energy: 14.110154669731855 kJ/mol
Temperature: 70.71089717274035 K
Total Energy: -2899506.0055375714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4826 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899518.965446433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.965446433 kJ/mol
Kinetic Energy: 13.415580593049526 kJ/mol
Temperature: 67.23014467464823 K
Total Energy: -2899505.54986584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4828 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899525.5209072363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5209072363 kJ/mol
Kinetic Energy: 19.875735826790333 kJ/mol
Temperature: 99.60423150396487 K
Total Energy: -2899505.6451714095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4830 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899531.8061605114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8061605114 kJ/mol
Kinetic Energy: 26.629254423081875 kJ/mol
Temperature: 133.44846427066608 K
Total Energy: -2899505.1769060884 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4832 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899531.400070794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.400070794 kJ/mol
Kinetic Energy: 26.393266674131155 kJ/mol
Temperature: 132.2658475070188 K
Total Energy: -2899505.00680412 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4834 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899527.4520663773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4520663773 kJ/mol
Kinetic Energy: 22.81692086532712 kJ/mol
Temperature: 114.34353363735029 K
Total Energy: -2899504.635145512 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4836 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899526.4851257806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4851257806 kJ/mol
Kinetic Energy: 22.23768076300621 kJ/mol
Temperature: 111.4407598356284 K
Total Energy: -2899504.2474450176 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4838 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899530.717498445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.717498445 kJ/mol
Kinetic Energy: 25.991063497960567 kJ/mol
Temperature: 130.25026737353124 K
Total Energy: -2899504.726434947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4840 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899536.6961316746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6961316746 kJ/mol
Kinetic Energy: 31.534922309219837 kJ/mol
Temperature: 158.03247384246959 K
Total Energy: -2899505.1612093654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4842 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899538.5620613885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5620613885 kJ/mol
Kinetic Energy: 32.565513763576746 kJ/mol
Temperature: 163.19712639673682 K
Total Energy: -2899505.996547625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4844 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899534.1444504135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1444504135 kJ/mol
Kinetic Energy: 27.9732354413718 kJ/mol
Temperature: 140.1836210291015 K
Total Energy: -2899506.171214972 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4846 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899529.4274922786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4274922786 kJ/mol
Kinetic Energy: 23.045657922513783 kJ/mol
Temperature: 115.4898146604079 K
Total Energy: -2899506.381834356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4848 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899531.1485596085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1485596085 kJ/mol
Kinetic Energy: 24.87060296162963 kJ/mol
Temperature: 124.63524956365801 K
Total Energy: -2899506.277956647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4850 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899535.4511216194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4511216194 kJ/mol
Kinetic Energy: 28.726642608642578 kJ/mol
Temperature: 143.95920662550674 K
Total Energy: -2899506.724479011 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4852 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899534.2930156984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2930156984 kJ/mol
Kinetic Energy: 26.912855207920074 kJ/mol
Temperature: 134.8696865325184 K
Total Energy: -2899507.3801604905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4854 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899527.9295504247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9295504247 kJ/mol
Kinetic Energy: 20.979603558778763 kJ/mol
Temperature: 105.13609699487824 K
Total Energy: -2899506.949946866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4856 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899523.042206093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.042206093 kJ/mol
Kinetic Energy: 16.593265131115913 kJ/mol
Temperature: 83.15462813198579 K
Total Energy: -2899506.448940962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4858 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899524.191881242 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.191881242 kJ/mol
Kinetic Energy: 17.69753461703658 kJ/mol
Temperature: 88.68850695171493 K
Total Energy: -2899506.494346625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4860 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899529.2867790693 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2867790693 kJ/mol
Kinetic Energy: 22.749392565339804 kJ/mol
Temperature: 114.0051258177042 K
Total Energy: -2899506.537386504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4862 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899532.6202199347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6202199347 kJ/mol
Kinetic Energy: 26.499477934092283 kJ/mol
Temperature: 132.79810910566798 K
Total Energy: -2899506.1207420006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4864 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899530.306516709 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.306516709 kJ/mol
Kinetic Energy: 24.78355071693659 kJ/mol
Temperature: 124.19900046028353 K
Total Energy: -2899505.522965992 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4866 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899526.3550581494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3550581494 kJ/mol
Kinetic Energy: 20.884812865406275 kJ/mol
Temperature: 104.66106783120982 K
Total Energy: -2899505.470245284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4868 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899528.86022536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.86022536 kJ/mol
Kinetic Energy: 23.108922228217125 kJ/mol
Temperature: 115.8068541202864 K
Total Energy: -2899505.7513031317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4870 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899536.5255130795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5255130795 kJ/mol
Kinetic Energy: 31.650142543017864 kJ/mol
Temperature: 158.6098825452805 K
Total Energy: -2899504.8753705365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4872 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899539.6331640873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.6331640873 kJ/mol
Kinetic Energy: 34.8757978528738 kJ/mol
Temperature: 174.77476423996583 K
Total Energy: -2899504.7573662344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4874 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899535.2718683793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2718683793 kJ/mol
Kinetic Energy: 30.481427773833275 kJ/mol
Temperature: 152.7530459759869 K
Total Energy: -2899504.7904406055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4876 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899529.689959907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.689959907 kJ/mol
Kinetic Energy: 25.100545778870583 kJ/mol
Temperature: 125.78757307010504 K
Total Energy: -2899504.589414128 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4878 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899529.311599782 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.311599782 kJ/mol
Kinetic Energy: 25.35902849584818 kJ/mol
Temperature: 127.08291994963578 K
Total Energy: -2899503.9525712864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4880 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899533.153159232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.153159232 kJ/mol
Kinetic Energy: 29.150704868137836 kJ/mol
Temperature: 146.0843302352665 K
Total Energy: -2899504.0024543637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4882 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899535.6406268575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6406268575 kJ/mol
Kinetic Energy: 32.20378964394331 kJ/mol
Temperature: 161.38440090740056 K
Total Energy: -2899503.4368372136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4884 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899532.031262609 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.031262609 kJ/mol
Kinetic Energy: 29.46123941987753 kJ/mol
Temperature: 147.64052697942776 K
Total Energy: -2899502.5700231893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4886 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899524.2245646114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2245646114 kJ/mol
Kinetic Energy: 22.10279469937086 kJ/mol
Temperature: 110.76479881330063 K
Total Energy: -2899502.121769912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4888 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899521.359498976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.359498976 kJ/mol
Kinetic Energy: 19.109115999192 kJ/mol
Temperature: 95.76243266697736 K
Total Energy: -2899502.2503829766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4890 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899526.3879114483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3879114483 kJ/mol
Kinetic Energy: 23.68436150252819 kJ/mol
Temperature: 118.69058064968094 K
Total Energy: -2899502.7035499457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4892 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899530.400061203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.400061203 kJ/mol
Kinetic Energy: 27.957983285188675 kJ/mol
Temperature: 140.10718716478385 K
Total Energy: -2899502.442077918 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4894 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899527.159580415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.159580415 kJ/mol
Kinetic Energy: 25.014669597148895 kJ/mol
Temperature: 125.35721762769901 K
Total Energy: -2899502.144910818 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4896 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899521.06695432 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.06695432 kJ/mol
Kinetic Energy: 19.491022765636444 kJ/mol
Temperature: 97.67630042560343 K
Total Energy: -2899501.575931554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4898 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899519.9158075373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9158075373 kJ/mol
Kinetic Energy: 18.035954475402832 kJ/mol
Temperature: 90.38444667500387 K
Total Energy: -2899501.879853062 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4900 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899525.388801508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.388801508 kJ/mol
Kinetic Energy: 23.92723483964801 kJ/mol
Temperature: 119.90770349270122 K
Total Energy: -2899501.4615666685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4902 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899532.741926515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.741926515 kJ/mol
Kinetic Energy: 31.032849982380867 kJ/mol
Temperature: 155.5164146278569 K
Total Energy: -2899501.7090765326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4904 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899534.950713224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.950713224 kJ/mol
Kinetic Energy: 33.21699424088001 kJ/mol
Temperature: 166.46192186630444 K
Total Energy: -2899501.733718983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4906 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899530.2129941713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2129941713 kJ/mol
Kinetic Energy: 29.025950476527214 kJ/mol
Temperature: 145.459142548561 K
Total Energy: -2899501.187043695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4908 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899525.8968225974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8968225974 kJ/mol
Kinetic Energy: 24.093188166618347 kJ/mol
Temperature: 120.73935338694697 K
Total Energy: -2899501.8036344307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4910 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899529.1478957394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1478957394 kJ/mol
Kinetic Energy: 27.056640699505806 kJ/mol
Temperature: 135.5902456864347 K
Total Energy: -2899502.09125504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4912 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899534.7586258035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7586258035 kJ/mol
Kinetic Energy: 31.936670035123825 kJ/mol
Temperature: 160.04577155611676 K
Total Energy: -2899502.8219557684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4914 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899532.9546862356 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9546862356 kJ/mol
Kinetic Energy: 29.8307601865381 kJ/mol
Temperature: 149.49232418123862 K
Total Energy: -2899503.123926049 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4916 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899524.142429069 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.142429069 kJ/mol
Kinetic Energy: 21.21460368670523 kJ/mol
Temperature: 106.31376444575568 K
Total Energy: -2899502.9278253824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4918 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899517.371183309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.371183309 kJ/mol
Kinetic Energy: 15.038846358656883 kJ/mol
Temperature: 75.36489452839118 K
Total Energy: -2899502.33233695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4920 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899518.763205153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.763205153 kJ/mol
Kinetic Energy: 16.177317660301924 kJ/mol
Temperature: 81.07017055328312 K
Total Energy: -2899502.5858874926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4922 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899525.3591810833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3591810833 kJ/mol
Kinetic Energy: 22.949199378490448 kJ/mol
Temperature: 115.00642731650461 K
Total Energy: -2899502.409981705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4924 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899529.749728444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.749728444 kJ/mol
Kinetic Energy: 26.57929827272892 kJ/mol
Temperature: 133.19811661017363 K
Total Energy: -2899503.1704301713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4926 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899527.6992506054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6992506054 kJ/mol
Kinetic Energy: 25.16191078722477 kJ/mol
Temperature: 126.09509448977064 K
Total Energy: -2899502.537339818 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4928 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899523.6566620055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6566620055 kJ/mol
Kinetic Energy: 22.025198817253113 kJ/mol
Temperature: 110.37593883480399 K
Total Energy: -2899501.631463188 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4930 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899526.872440209 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.872440209 kJ/mol
Kinetic Energy: 25.87400086224079 kJ/mol
Temperature: 129.663625753301 K
Total Energy: -2899500.998439347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4932 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899535.88016267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.88016267 kJ/mol
Kinetic Energy: 34.23628628253937 kJ/mol
Temperature: 171.56994912991607 K
Total Energy: -2899501.6438763873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4934 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899539.5865543946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5865543946 kJ/mol
Kinetic Energy: 39.11301300674677 kJ/mol
Temperature: 196.00892446409202 K
Total Energy: -2899500.473541388 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4936 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899533.8103168476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8103168476 kJ/mol
Kinetic Energy: 33.47737620770931 kJ/mol
Temperature: 167.76678654802183 K
Total Energy: -2899500.33294064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4938 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899525.662333814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.662333814 kJ/mol
Kinetic Energy: 25.531682960689068 kJ/mol
Temperature: 127.94815157859642 K
Total Energy: -2899500.1306508533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4940 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899523.2514917534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2514917534 kJ/mol
Kinetic Energy: 23.54315558075905 kJ/mol
Temperature: 117.98294861813288 K
Total Energy: -2899499.7083361726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4942 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899527.3960870393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3960870393 kJ/mol
Kinetic Energy: 27.756920665502548 kJ/mol
Temperature: 139.09959238225423 K
Total Energy: -2899499.6391663738 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4944 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899531.71191833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.71191833 kJ/mol
Kinetic Energy: 31.43877038359642 kJ/mol
Temperature: 157.55062307011036 K
Total Energy: -2899500.273147946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4946 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899529.5182062886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5182062886 kJ/mol
Kinetic Energy: 28.76778234541416 kJ/mol
Temperature: 144.16537216831324 K
Total Energy: -2899500.750423943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4948 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899521.161179262 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.161179262 kJ/mol
Kinetic Energy: 20.771447956562042 kJ/mol
Temperature: 104.09295680763067 K
Total Energy: -2899500.3897313057 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4950 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899516.3924626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3924626 kJ/mol
Kinetic Energy: 16.95236998796463 kJ/mol
Temperature: 84.95422758367229 K
Total Energy: -2899499.440092612 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4952 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899521.141776752 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.141776752 kJ/mol
Kinetic Energy: 21.78974711894989 kJ/mol
Temperature: 109.1960084075649 K
Total Energy: -2899499.3520296332 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4954 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899527.596034462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.596034462 kJ/mol
Kinetic Energy: 28.60687416791916 kJ/mol
Temperature: 143.35900527444002 K
Total Energy: -2899498.989160294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4956 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899526.649714071 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.649714071 kJ/mol
Kinetic Energy: 27.39556685090065 kJ/mol
Temperature: 137.28872262034412 K
Total Energy: -2899499.25414722 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4958 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899520.580246443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.580246443 kJ/mol
Kinetic Energy: 21.55604737997055 kJ/mol
Temperature: 108.02485765840176 K
Total Energy: -2899499.024199063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4960 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899518.010453177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.010453177 kJ/mol
Kinetic Energy: 19.209207355976105 kJ/mol
Temperature: 96.26402530030427 K
Total Energy: -2899498.801245821 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4962 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899522.876829147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.876829147 kJ/mol
Kinetic Energy: 24.54038918018341 kJ/mol
Temperature: 122.98043334857049 K
Total Energy: -2899498.3364399667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4964 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899531.6255994835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6255994835 kJ/mol
Kinetic Energy: 33.35703878104687 kJ/mol
Temperature: 167.1637338103354 K
Total Energy: -2899498.2685607024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4966 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899536.7916543363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7916543363 kJ/mol
Kinetic Energy: 38.04993638396263 kJ/mol
Temperature: 190.68147742187887 K
Total Energy: -2899498.7417179523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4968 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899534.5611652066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5611652066 kJ/mol
Kinetic Energy: 36.00146374851465 kJ/mol
Temperature: 180.41586791746602 K
Total Energy: -2899498.559701458 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4970 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899530.1244199295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1244199295 kJ/mol
Kinetic Energy: 31.64092993736267 kJ/mol
Temperature: 158.56371497118758 K
Total Energy: -2899498.483489992 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4972 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899532.142514852 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.142514852 kJ/mol
Kinetic Energy: 33.79926973581314 kJ/mol
Temperature: 169.37990707710762 K
Total Energy: -2899498.343245116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4974 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899537.5118094445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5118094445 kJ/mol
Kinetic Energy: 39.775397300720215 kJ/mol
Temperature: 199.3283627549045 K
Total Energy: -2899497.736412144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4976 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899535.9541963963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9541963963 kJ/mol
Kinetic Energy: 37.64236161112785 kJ/mol
Temperature: 188.6389783475104 K
Total Energy: -2899498.311834785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4978 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899526.9425958474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9425958474 kJ/mol
Kinetic Energy: 28.539231956005096 kJ/mol
Temperature: 143.02002660247322 K
Total Energy: -2899498.4033638914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4980 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899518.381755918 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.381755918 kJ/mol
Kinetic Energy: 20.590530693531036 kJ/mol
Temperature: 103.18631742043803 K
Total Energy: -2899497.7912252243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4982 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899516.8693441316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.8693441316 kJ/mol
Kinetic Energy: 18.896361362189054 kJ/mol
Temperature: 94.69624511536884 K
Total Energy: -2899497.9729827694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4984 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899521.860831884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.860831884 kJ/mol
Kinetic Energy: 23.765907511115074 kJ/mol
Temperature: 119.09923608705923 K
Total Energy: -2899498.094924373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4986 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899526.636615202 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.636615202 kJ/mol
Kinetic Energy: 28.28463050723076 kJ/mol
Temperature: 141.74413010908242 K
Total Energy: -2899498.3519846946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4988 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899525.5307454225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5307454225 kJ/mol
Kinetic Energy: 26.872027710080147 kJ/mol
Temperature: 134.66508572769715 K
Total Energy: -2899498.6587177124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4990 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899521.4873301187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4873301187 kJ/mol
Kinetic Energy: 23.378536444157362 kJ/mol
Temperature: 117.15798481629183 K
Total Energy: -2899498.1087936745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4992 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899524.276424442 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.276424442 kJ/mol
Kinetic Energy: 26.116040885448456 kJ/mol
Temperature: 130.87657257020857 K
Total Energy: -2899498.1603835565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4994 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899534.523503216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.523503216 kJ/mol
Kinetic Energy: 36.294140458106995 kJ/mol
Temperature: 181.8825727978338 K
Total Energy: -2899498.229362758 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4996 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899540.4149116375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4149116375 kJ/mol
Kinetic Energy: 42.092728435993195 kJ/mol
Temperature: 210.9413157987843 K
Total Energy: -2899498.3221832016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4998 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899536.6323346635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6323346635 kJ/mol
Kinetic Energy: 37.54777944087982 kJ/mol
Temperature: 188.16499416581112 K
Total Energy: -2899499.0845552227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5000 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899543.992827604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.992827604 kJ/mol
Kinetic Energy: 33.67527823150158 kJ/mol
Temperature: 168.7585424842392 K
Total Energy: -2899510.3175493726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5002 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899542.8390446976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.8390446976 kJ/mol
Kinetic Energy: 29.363709330558777 kJ/mol
Temperature: 147.1517697490155 K
Total Energy: -2899513.475335367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5004 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899538.5917136455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5917136455 kJ/mol
Kinetic Energy: 24.936837375164032 kJ/mol
Temperature: 124.96717326785203 K
Total Energy: -2899513.6548762703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5006 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899534.296765679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.296765679 kJ/mol
Kinetic Energy: 20.67425885796547 kJ/mol
Temperature: 103.60590840043527 K
Total Energy: -2899513.622506821 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5008 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899532.037661041 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.037661041 kJ/mol
Kinetic Energy: 18.59486911445856 kJ/mol
Temperature: 93.18536250446586 K
Total Energy: -2899513.4427919267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5010 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899531.8500594324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8500594324 kJ/mol
Kinetic Energy: 18.500018594786525 kJ/mol
Temperature: 92.71003353038327 K
Total Energy: -2899513.3500408377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5012 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899531.2574773994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2574773994 kJ/mol
Kinetic Energy: 17.437437430024147 kJ/mol
Temperature: 87.38506940079935 K
Total Energy: -2899513.8200399694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5014 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899528.6549515896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6549515896 kJ/mol
Kinetic Energy: 14.936957605183125 kJ/mol
Temperature: 74.85429451453048 K
Total Energy: -2899513.7179939845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5016 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899526.2463134686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2463134686 kJ/mol
Kinetic Energy: 12.019492968916893 kJ/mol
Temperature: 60.23386357463007 K
Total Energy: -2899514.2268204996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5018 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899527.2432545032 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2432545032 kJ/mol
Kinetic Energy: 13.053896754980087 kJ/mol
Temperature: 65.41762105025227 K
Total Energy: -2899514.1893577483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5020 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899530.753581711 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.753581711 kJ/mol
Kinetic Energy: 16.98645442724228 kJ/mol
Temperature: 85.1250365745987 K
Total Energy: -2899513.767127284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5022 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899532.569748502 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.569748502 kJ/mol
Kinetic Energy: 19.547872111201286 kJ/mol
Temperature: 97.96119228700849 K
Total Energy: -2899513.021876391 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5024 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899531.4556876477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4556876477 kJ/mol
Kinetic Energy: 18.423007607460022 kJ/mol
Temperature: 92.3241046633031 K
Total Energy: -2899513.03268004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5026 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899530.0375949936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0375949936 kJ/mol
Kinetic Energy: 15.959149494767189 kJ/mol
Temperature: 79.97685392560754 K
Total Energy: -2899514.078445499 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5028 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899530.635041609 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.635041609 kJ/mol
Kinetic Energy: 16.283802576363087 kJ/mol
Temperature: 81.60380353791658 K
Total Energy: -2899514.3512390326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5030 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899533.068680185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.068680185 kJ/mol
Kinetic Energy: 18.656744491308928 kJ/mol
Temperature: 93.49544155833877 K
Total Energy: -2899514.4119356936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5032 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899535.4349007895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4349007895 kJ/mol
Kinetic Energy: 21.781847812235355 kJ/mol
Temperature: 109.15642223165815 K
Total Energy: -2899513.6530529773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5034 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899535.107886071 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.107886071 kJ/mol
Kinetic Energy: 21.83889440074563 kJ/mol
Temperature: 109.44230254612833 K
Total Energy: -2899513.26899167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5036 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899532.369985963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.369985963 kJ/mol
Kinetic Energy: 19.636806897819042 kJ/mol
Temperature: 98.40687546333098 K
Total Energy: -2899512.7331790654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5038 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899531.172656416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.172656416 kJ/mol
Kinetic Energy: 18.556547209620476 kJ/mol
Temperature: 92.99331809844087 K
Total Energy: -2899512.6161092063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5040 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899532.3812850914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3812850914 kJ/mol
Kinetic Energy: 18.99303785711527 kJ/mol
Temperature: 95.180724687121 K
Total Energy: -2899513.3882472343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5042 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899532.602331438 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.602331438 kJ/mol
Kinetic Energy: 19.27967144921422 kJ/mol
Temperature: 96.61714540195837 K
Total Energy: -2899513.322659989 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5044 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899529.8773476384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8773476384 kJ/mol
Kinetic Energy: 16.34631683677435 kJ/mol
Temperature: 81.91708425972561 K
Total Energy: -2899513.5310308016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5046 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899526.1082134247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1082134247 kJ/mol
Kinetic Energy: 12.951022803783417 kJ/mol
Temperature: 64.90208386762835 K
Total Energy: -2899513.157190621 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5048 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899524.3521388164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3521388164 kJ/mol
Kinetic Energy: 11.720673732459545 kJ/mol
Temperature: 58.73637635376364 K
Total Energy: -2899512.631465084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5050 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899525.65873778 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.65873778 kJ/mol
Kinetic Energy: 12.719980746507645 kJ/mol
Temperature: 63.744251686691946 K
Total Energy: -2899512.9387570336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5052 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899528.3859713906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3859713906 kJ/mol
Kinetic Energy: 15.635716324672103 kJ/mol
Temperature: 78.35601771451293 K
Total Energy: -2899512.750255066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5054 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899529.664640747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.664640747 kJ/mol
Kinetic Energy: 16.84562110155821 kJ/mol
Temperature: 84.4192717517436 K
Total Energy: -2899512.8190196455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5056 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899528.661824492 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.661824492 kJ/mol
Kinetic Energy: 15.77713131159544 kJ/mol
Temperature: 79.06469744432985 K
Total Energy: -2899512.88469318 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5058 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899528.8168060863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8168060863 kJ/mol
Kinetic Energy: 16.32189740240574 kJ/mol
Temperature: 81.79470997304544 K
Total Energy: -2899512.494908684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5060 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899532.4507202357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4507202357 kJ/mol
Kinetic Energy: 20.65634059906006 kJ/mol
Temperature: 103.51611376723447 K
Total Energy: -2899511.7943796366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5062 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899536.366600198 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.366600198 kJ/mol
Kinetic Energy: 24.595419093966484 kJ/mol
Temperature: 123.25620740392417 K
Total Energy: -2899511.7711811042 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5064 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899537.0011439584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0011439584 kJ/mol
Kinetic Energy: 25.058482971042395 kJ/mol
Temperature: 125.57678169688813 K
Total Energy: -2899511.9426609874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5066 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899534.988505374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.988505374 kJ/mol
Kinetic Energy: 23.460533836856484 kJ/mol
Temperature: 117.56890229659544 K
Total Energy: -2899511.5279715373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5068 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899532.6149281883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6149281883 kJ/mol
Kinetic Energy: 21.24411967769265 kJ/mol
Temperature: 106.46167935190054 K
Total Energy: -2899511.3708085106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5070 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899532.396368643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.396368643 kJ/mol
Kinetic Energy: 20.66069556027651 kJ/mol
Temperature: 103.53793799396874 K
Total Energy: -2899511.7356730825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5072 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899533.9784231605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9784231605 kJ/mol
Kinetic Energy: 22.160298846662045 kJ/mol
Temperature: 111.0529721141104 K
Total Energy: -2899511.818124314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5074 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899535.055473153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.055473153 kJ/mol
Kinetic Energy: 22.857912205159664 kJ/mol
Temperature: 114.54895551143433 K
Total Energy: -2899512.197560948 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5076 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899533.4641876225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4641876225 kJ/mol
Kinetic Energy: 20.49383667856455 kJ/mol
Temperature: 102.70175004966485 K
Total Energy: -2899512.970350944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5078 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899530.7765748166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7765748166 kJ/mol
Kinetic Energy: 18.06026517599821 kJ/mol
Temperature: 90.50627605889323 K
Total Energy: -2899512.7163096406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5080 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899530.649324974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.649324974 kJ/mol
Kinetic Energy: 18.455788154155016 kJ/mol
Temperature: 92.48837939457789 K
Total Energy: -2899512.19353682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5082 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899533.1131669716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1131669716 kJ/mol
Kinetic Energy: 21.066818546503782 kJ/mol
Temperature: 105.57316166024118 K
Total Energy: -2899512.046348425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5084 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899534.46722072 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.46722072 kJ/mol
Kinetic Energy: 22.624790273606777 kJ/mol
Temperature: 113.38070035643537 K
Total Energy: -2899511.8424304463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5086 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899533.227188226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.227188226 kJ/mol
Kinetic Energy: 21.064729034900665 kJ/mol
Temperature: 105.56269039018302 K
Total Energy: -2899512.162459191 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5088 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899531.0925648166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0925648166 kJ/mol
Kinetic Energy: 19.436583682894707 kJ/mol
Temperature: 97.40348723028198 K
Total Energy: -2899511.6559811337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5090 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899530.2740370524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2740370524 kJ/mol
Kinetic Energy: 19.643160074949265 kJ/mol
Temperature: 98.43871344564161 K
Total Energy: -2899510.6308769775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5092 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899531.9447548194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9447548194 kJ/mol
Kinetic Energy: 21.95232382416725 kJ/mol
Temperature: 110.01073687471404 K
Total Energy: -2899509.992430995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5094 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899534.4723687824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4723687824 kJ/mol
Kinetic Energy: 24.395395144820213 kJ/mol
Temperature: 122.25381776105881 K
Total Energy: -2899510.0769736376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5096 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899535.4121898627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4121898627 kJ/mol
Kinetic Energy: 25.21085834503174 kJ/mol
Temperature: 126.34038774189706 K
Total Energy: -2899510.2013315177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5098 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899534.3514186135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3514186135 kJ/mol
Kinetic Energy: 24.134928166866302 kJ/mol
Temperature: 120.94852705900136 K
Total Energy: -2899510.2164904466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5100 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899533.7286261176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7286261176 kJ/mol
Kinetic Energy: 23.410767048597336 kJ/mol
Temperature: 117.31950359547709 K
Total Energy: -2899510.317859069 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5102 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899535.4066139665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4066139665 kJ/mol
Kinetic Energy: 25.312280789017677 kJ/mol
Temperature: 126.84865091657947 K
Total Energy: -2899510.0943331774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5104 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899537.3542358894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3542358894 kJ/mol
Kinetic Energy: 26.91568821668625 kJ/mol
Temperature: 134.8838837256919 K
Total Energy: -2899510.4385476727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5106 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899536.6515943278 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6515943278 kJ/mol
Kinetic Energy: 26.920645996928215 kJ/mol
Temperature: 134.90872888842048 K
Total Energy: -2899509.730948331 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5108 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899533.426250413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.426250413 kJ/mol
Kinetic Energy: 23.974101930856705 kJ/mol
Temperature: 120.14257080243755 K
Total Energy: -2899509.452148482 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5110 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899530.312456139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.312456139 kJ/mol
Kinetic Energy: 20.833906948566437 kJ/mol
Temperature: 104.40596056021248 K
Total Energy: -2899509.4785491903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5112 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899529.4864301565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4864301565 kJ/mol
Kinetic Energy: 20.162994280457497 kJ/mol
Temperature: 101.0437836176516 K
Total Energy: -2899509.323435876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5114 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899530.5806117794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5806117794 kJ/mol
Kinetic Energy: 21.601476967334747 kJ/mol
Temperature: 108.25252113593973 K
Total Energy: -2899508.979134812 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5116 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899531.433897866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.433897866 kJ/mol
Kinetic Energy: 22.236488215625286 kJ/mol
Temperature: 111.4347835655449 K
Total Energy: -2899509.1974096503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5118 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899530.3475038167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3475038167 kJ/mol
Kinetic Energy: 21.56058795750141 kJ/mol
Temperature: 108.04761207310554 K
Total Energy: -2899508.786915859 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5120 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899528.256665957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.256665957 kJ/mol
Kinetic Energy: 20.146749451756477 kJ/mol
Temperature: 100.96237512577088 K
Total Energy: -2899508.1099165054 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5122 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899528.5088307722 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5088307722 kJ/mol
Kinetic Energy: 20.190446734428406 kJ/mol
Temperature: 101.18135742143423 K
Total Energy: -2899508.318384038 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5124 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899531.35764332 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.35764332 kJ/mol
Kinetic Energy: 22.193418867886066 kJ/mol
Temperature: 111.21894807043033 K
Total Energy: -2899509.1642244523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5126 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899533.3928593434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3928593434 kJ/mol
Kinetic Energy: 24.17423338443041 kJ/mol
Temperature: 121.14549918741395 K
Total Energy: -2899509.218625959 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5128 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899532.904717153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.904717153 kJ/mol
Kinetic Energy: 23.857003496959805 kJ/mol
Temperature: 119.55574978507943 K
Total Energy: -2899509.047713656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5130 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899531.2390519106 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2390519106 kJ/mol
Kinetic Energy: 21.74729435890913 kJ/mol
Temperature: 108.98326284805799 K
Total Energy: -2899509.4917575517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5132 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899530.703112535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.703112535 kJ/mol
Kinetic Energy: 22.123684480786324 kJ/mol
Temperature: 110.86948478026585 K
Total Energy: -2899508.5794280544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5134 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899531.77811954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.77811954 kJ/mol
Kinetic Energy: 23.83257232606411 kJ/mol
Temperature: 119.43331668257623 K
Total Energy: -2899507.945547214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5136 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899532.9229040598 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9229040598 kJ/mol
Kinetic Energy: 25.237390413880348 kJ/mol
Temperature: 126.47334917542115 K
Total Energy: -2899507.685513646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5138 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899531.911536622 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.911536622 kJ/mol
Kinetic Energy: 24.015407502651215 kJ/mol
Temperature: 120.34956740227555 K
Total Energy: -2899507.896129119 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5140 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899529.1093530175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1093530175 kJ/mol
Kinetic Energy: 21.266559094190598 kJ/mol
Temperature: 106.57413107973356 K
Total Energy: -2899507.8427939233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5142 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899527.0760011105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0760011105 kJ/mol
Kinetic Energy: 19.540062323212624 kJ/mol
Temperature: 97.92205472060094 K
Total Energy: -2899507.5359387873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5144 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899526.7669997998 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7669997998 kJ/mol
Kinetic Energy: 19.42537835240364 kJ/mol
Temperature: 97.34733341831563 K
Total Energy: -2899507.3416214474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5146 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899526.6289760373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6289760373 kJ/mol
Kinetic Energy: 19.470859795808792 kJ/mol
Temperature: 97.5752567645273 K
Total Energy: -2899507.1581162415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5148 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899525.4914635755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4914635755 kJ/mol
Kinetic Energy: 18.18529936671257 kJ/mol
Temperature: 91.13286591631312 K
Total Energy: -2899507.306164209 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5150 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899523.9223677367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9223677367 kJ/mol
Kinetic Energy: 16.57750179991126 kJ/mol
Temperature: 83.07563259168154 K
Total Energy: -2899507.344865937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5152 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899523.2858708194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2858708194 kJ/mol
Kinetic Energy: 16.261208660900593 kJ/mol
Temperature: 81.49057756198698 K
Total Energy: -2899507.0246621585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5154 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899524.597866253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.597866253 kJ/mol
Kinetic Energy: 17.810204654932022 kJ/mol
Temperature: 89.2531357350665 K
Total Energy: -2899506.787661598 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5156 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899526.8524537277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8524537277 kJ/mol
Kinetic Energy: 20.27598226070404 kJ/mol
Temperature: 101.6100057208088 K
Total Energy: -2899506.576471467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5158 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899528.4334804663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4334804663 kJ/mol
Kinetic Energy: 21.79998043179512 kJ/mol
Temperature: 109.2472911007226 K
Total Energy: -2899506.6335000345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5160 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899528.2460854277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2460854277 kJ/mol
Kinetic Energy: 22.577198207378387 kJ/mol
Temperature: 113.14219994449213 K
Total Energy: -2899505.6688872203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5162 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899527.1955343774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1955343774 kJ/mol
Kinetic Energy: 22.032909154891968 kJ/mol
Temperature: 110.4145780208873 K
Total Energy: -2899505.1626252225 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5164 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899526.936567294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.936567294 kJ/mol
Kinetic Energy: 22.984433382749557 kJ/mol
Temperature: 115.18299717774747 K
Total Energy: -2899503.952133911 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5166 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899527.3157482035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3157482035 kJ/mol
Kinetic Energy: 23.263260394334793 kJ/mol
Temperature: 116.58029639995087 K
Total Energy: -2899504.052487809 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5168 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899526.8888130058 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8888130058 kJ/mol
Kinetic Energy: 22.17529809474945 kJ/mol
Temperature: 111.12813856791634 K
Total Energy: -2899504.713514911 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5170 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899525.4019363597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4019363597 kJ/mol
Kinetic Energy: 20.727461837232113 kJ/mol
Temperature: 103.87252705092229 K
Total Energy: -2899504.6744745225 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5172 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899524.4433772196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4433772196 kJ/mol
Kinetic Energy: 20.011467717587948 kJ/mol
Temperature: 100.28443126065783 K
Total Energy: -2899504.431909502 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5174 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899525.432254587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.432254587 kJ/mol
Kinetic Energy: 20.650351870805025 kJ/mol
Temperature: 103.48610216511182 K
Total Energy: -2899504.781902716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5176 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899528.3403318413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3403318413 kJ/mol
Kinetic Energy: 23.23844688013196 kJ/mol
Temperature: 116.45594724203167 K
Total Energy: -2899505.101884961 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5178 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899531.6087013823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6087013823 kJ/mol
Kinetic Energy: 27.306355103850365 kJ/mol
Temperature: 136.84165149887687 K
Total Energy: -2899504.3023462784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5180 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899533.230900834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.230900834 kJ/mol
Kinetic Energy: 28.584888100624084 kJ/mol
Temperature: 143.2488254372856 K
Total Energy: -2899504.646012733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5182 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899533.5975563875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5975563875 kJ/mol
Kinetic Energy: 28.148086175322533 kJ/mol
Temperature: 141.05985892715165 K
Total Energy: -2899505.449470212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5184 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899534.6549715614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6549715614 kJ/mol
Kinetic Energy: 29.261094205081463 kJ/mol
Temperature: 146.63752963217544 K
Total Energy: -2899505.3938773563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5186 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899536.2872132645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2872132645 kJ/mol
Kinetic Energy: 30.489030588418245 kJ/mol
Temperature: 152.79114632661555 K
Total Energy: -2899505.798182676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5188 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899536.370532816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.370532816 kJ/mol
Kinetic Energy: 30.831419840455055 kJ/mol
Temperature: 154.5069780634399 K
Total Energy: -2899505.5391129754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5190 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899534.1885329876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1885329876 kJ/mol
Kinetic Energy: 28.448749393224716 kJ/mol
Temperature: 142.5665869809775 K
Total Energy: -2899505.7397835944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5192 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899531.082074517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.082074517 kJ/mol
Kinetic Energy: 25.96398706547916 kJ/mol
Temperature: 130.11457794433565 K
Total Energy: -2899505.1180874514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5194 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899529.1274509327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1274509327 kJ/mol
Kinetic Energy: 24.275958687067032 kJ/mol
Temperature: 121.65528009222814 K
Total Energy: -2899504.8514922457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5196 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899529.453423809 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.453423809 kJ/mol
Kinetic Energy: 24.531827464699745 kJ/mol
Temperature: 122.93752761171939 K
Total Energy: -2899504.921596344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5198 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899530.906972554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.906972554 kJ/mol
Kinetic Energy: 25.07371163368225 kJ/mol
Temperature: 125.65309782688173 K
Total Energy: -2899505.8332609204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5200 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899531.631851139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.631851139 kJ/mol
Kinetic Energy: 25.684270195662975 kJ/mol
Temperature: 128.7128193327535 K
Total Energy: -2899505.9475809433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5202 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899531.1470364328 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1470364328 kJ/mol
Kinetic Energy: 25.566600486636162 kJ/mol
Temperature: 128.1231354568432 K
Total Energy: -2899505.580435946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5204 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899531.476996499 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.476996499 kJ/mol
Kinetic Energy: 26.889315731823444 kJ/mol
Temperature: 134.75172202307616 K
Total Energy: -2899504.5876807673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5206 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899533.8231419357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8231419357 kJ/mol
Kinetic Energy: 29.375444516539574 kJ/mol
Temperature: 147.21057885129778 K
Total Energy: -2899504.447697419 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5208 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899535.879061481 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.879061481 kJ/mol
Kinetic Energy: 30.91575812548399 kJ/mol
Temperature: 154.92962657013553 K
Total Energy: -2899504.9633033555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5210 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899535.450290139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.450290139 kJ/mol
Kinetic Energy: 30.677420064806938 kJ/mol
Temperature: 153.73523157622114 K
Total Energy: -2899504.772870074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5212 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899533.1761704977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1761704977 kJ/mol
Kinetic Energy: 27.817475453019142 kJ/mol
Temperature: 139.4030535032431 K
Total Energy: -2899505.3586950446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5214 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899531.549314128 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.549314128 kJ/mol
Kinetic Energy: 26.4114341288805 kJ/mol
Temperature: 132.3568909473453 K
Total Energy: -2899505.137879999 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5216 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899531.955295393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.955295393 kJ/mol
Kinetic Energy: 26.53225712478161 kJ/mol
Temperature: 132.96237704152628 K
Total Energy: -2899505.423038268 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5218 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899533.9914018856 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9914018856 kJ/mol
Kinetic Energy: 28.967519469559193 kJ/mol
Temperature: 145.16632443124593 K
Total Energy: -2899505.023882416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5220 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899535.5791008505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5791008505 kJ/mol
Kinetic Energy: 29.941101610660553 kJ/mol
Temperature: 150.04528347032092 K
Total Energy: -2899505.63799924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5222 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899535.1243584286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1243584286 kJ/mol
Kinetic Energy: 29.7395236492157 kJ/mol
Temperature: 149.03510613083407 K
Total Energy: -2899505.3848347794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5224 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899533.846309537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.846309537 kJ/mol
Kinetic Energy: 29.071789145469666 kJ/mol
Temperature: 145.68885607629986 K
Total Energy: -2899504.7745203916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5226 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899534.2445400152 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2445400152 kJ/mol
Kinetic Energy: 29.782516717910767 kJ/mol
Temperature: 149.25055936510364 K
Total Energy: -2899504.4620232973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5228 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899535.821488513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.821488513 kJ/mol
Kinetic Energy: 30.394273966550827 kJ/mol
Temperature: 152.31628790712026 K
Total Energy: -2899505.4272145466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5230 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899535.762387039 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.762387039 kJ/mol
Kinetic Energy: 30.51697450876236 kJ/mol
Temperature: 152.93118303948694 K
Total Energy: -2899505.2454125304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5232 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899533.511437361 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.511437361 kJ/mol
Kinetic Energy: 28.601747274398804 kJ/mol
Temperature: 143.3333126262006 K
Total Energy: -2899504.9096900867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5234 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899530.932343856 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.932343856 kJ/mol
Kinetic Energy: 25.91971927881241 kJ/mol
Temperature: 129.89273665454652 K
Total Energy: -2899505.012624577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5236 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899529.748747914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.748747914 kJ/mol
Kinetic Energy: 24.46261376142502 kJ/mol
Temperature: 122.59067364946605 K
Total Energy: -2899505.2861341527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5238 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899530.295709208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.295709208 kJ/mol
Kinetic Energy: 25.618319630622864 kJ/mol
Temperature: 128.38231809217962 K
Total Energy: -2899504.6773895775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5240 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899531.0480701015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0480701015 kJ/mol
Kinetic Energy: 26.859839394688606 kJ/mol
Temperature: 134.60400583619113 K
Total Energy: -2899504.188230707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5242 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899530.4481054633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4481054633 kJ/mol
Kinetic Energy: 26.158346116542816 kJ/mol
Temperature: 131.0885788108063 K
Total Energy: -2899504.2897593467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5244 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899528.7469277377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7469277377 kJ/mol
Kinetic Energy: 24.50337041914463 kJ/mol
Temperature: 122.79491944978307 K
Total Energy: -2899504.2435573186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5246 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899528.141451911 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.141451911 kJ/mol
Kinetic Energy: 23.735382586717606 kJ/mol
Temperature: 118.94626506435986 K
Total Energy: -2899504.4060693244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5248 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899529.603514501 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.603514501 kJ/mol
Kinetic Energy: 25.60657447576523 kJ/mol
Temperature: 128.32345903238507 K
Total Energy: -2899503.996940025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5250 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899530.5208687964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5208687964 kJ/mol
Kinetic Energy: 25.930452182888985 kJ/mol
Temperature: 129.9465229732856 K
Total Energy: -2899504.5904166135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5252 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899529.07171552 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.07171552 kJ/mol
Kinetic Energy: 25.782937064766884 kJ/mol
Temperature: 129.20727336241262 K
Total Energy: -2899503.2887784555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5254 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899526.4283927362 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4283927362 kJ/mol
Kinetic Energy: 22.914342612028122 kJ/mol
Temperature: 114.83174792518801 K
Total Energy: -2899503.514050124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5256 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899524.9854014097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9854014097 kJ/mol
Kinetic Energy: 20.519382134079933 kJ/mol
Temperature: 102.82976722030962 K
Total Energy: -2899504.4660192756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5258 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899525.5855881274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5855881274 kJ/mol
Kinetic Energy: 20.897919476032257 kJ/mol
Temperature: 104.72674961981878 K
Total Energy: -2899504.6876686513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5260 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899527.4984624935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4984624935 kJ/mol
Kinetic Energy: 22.382006883621216 kJ/mol
Temperature: 112.16402826981786 K
Total Energy: -2899505.11645561 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5262 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899528.6804831624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6804831624 kJ/mol
Kinetic Energy: 23.78523191064596 kJ/mol
Temperature: 119.1960773804495 K
Total Energy: -2899504.8952512518 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5264 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899528.03962837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.03962837 kJ/mol
Kinetic Energy: 23.292560040950775 kJ/mol
Temperature: 116.7271271291352 K
Total Energy: -2899504.7470683292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5266 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899527.703444237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.703444237 kJ/mol
Kinetic Energy: 22.987775832414627 kJ/mol
Temperature: 115.19974735661538 K
Total Energy: -2899504.7156684045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5268 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899529.811352418 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.811352418 kJ/mol
Kinetic Energy: 24.68946161866188 kJ/mol
Temperature: 123.72748723389412 K
Total Energy: -2899505.121890799 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5270 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899532.646102844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.646102844 kJ/mol
Kinetic Energy: 26.509506046772003 kJ/mol
Temperature: 132.8483634693606 K
Total Energy: -2899506.136596797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5272 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899533.0880725156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0880725156 kJ/mol
Kinetic Energy: 27.78072279691696 kJ/mol
Temperature: 139.21887314893124 K
Total Energy: -2899505.3073497186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5274 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899531.1511862893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1511862893 kJ/mol
Kinetic Energy: 25.19854325056076 kJ/mol
Temperature: 126.27867251628881 K
Total Energy: -2899505.9526430387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5276 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899529.426698293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.426698293 kJ/mol
Kinetic Energy: 23.339057981967926 kJ/mol
Temperature: 116.96014449875064 K
Total Energy: -2899506.087640311 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5278 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899529.9111875957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9111875957 kJ/mol
Kinetic Energy: 23.495695918798447 kJ/mol
Temperature: 117.74511173006898 K
Total Energy: -2899506.415491677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5280 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899532.003380071 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.003380071 kJ/mol
Kinetic Energy: 25.899650022387505 kJ/mol
Temperature: 129.7921626239557 K
Total Energy: -2899506.1037300485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5282 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899533.43518986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.43518986 kJ/mol
Kinetic Energy: 27.51680399477482 kJ/mol
Temperature: 137.89628415419412 K
Total Energy: -2899505.918385865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5284 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899532.437417504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.437417504 kJ/mol
Kinetic Energy: 26.255581960082054 kJ/mol
Temperature: 131.57586147318256 K
Total Energy: -2899506.181835544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5286 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899530.5816264856 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5816264856 kJ/mol
Kinetic Energy: 25.097569301724434 kJ/mol
Temperature: 125.77265690693427 K
Total Energy: -2899505.484057184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5288 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899530.5343498774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5343498774 kJ/mol
Kinetic Energy: 25.04541229829192 kJ/mol
Temperature: 125.51128000548428 K
Total Energy: -2899505.488937579 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5290 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899532.431791291 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.431791291 kJ/mol
Kinetic Energy: 26.948192723095417 kJ/mol
Temperature: 135.04677512299742 K
Total Energy: -2899505.483598568 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5292 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899532.871625424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.871625424 kJ/mol
Kinetic Energy: 26.222407766152173 kJ/mol
Temperature: 131.4096140385746 K
Total Energy: -2899506.6492176577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5294 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899530.842926177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.842926177 kJ/mol
Kinetic Energy: 23.52362596988678 kJ/mol
Temperature: 117.88507893927138 K
Total Energy: -2899507.3193002073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5296 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899528.201354211 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.201354211 kJ/mol
Kinetic Energy: 20.411298036575317 kJ/mol
Temperature: 102.28812018074514 K
Total Energy: -2899507.7900561746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5298 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899540.8833686425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.8833686425 kJ/mol
Kinetic Energy: 76.33970654010773 kJ/mol
Temperature: 382.56484536872296 K
Total Energy: -2899464.5436621024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5300 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899523.0557924416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0557924416 kJ/mol
Kinetic Energy: 59.12525635957718 kJ/mol
Temperature: 296.29724270296924 K
Total Energy: -2899463.930536082 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5302 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899508.7336251982 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.7336251982 kJ/mol
Kinetic Energy: 45.48853677511215 kJ/mol
Temperature: 227.95889355793284 K
Total Energy: -2899463.245088423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5304 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899509.4309778707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.4309778707 kJ/mol
Kinetic Energy: 46.15625233948231 kJ/mol
Temperature: 231.30504870066125 K
Total Energy: -2899463.274725531 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5306 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899515.6566829635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.6566829635 kJ/mol
Kinetic Energy: 51.05897670984268 kJ/mol
Temperature: 255.8743072901866 K
Total Energy: -2899464.5977062536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5308 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899516.485687152 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.485687152 kJ/mol
Kinetic Energy: 51.2241645231843 kJ/mol
Temperature: 256.70212092914306 K
Total Energy: -2899465.261522629 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5310 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899508.4275446977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.4275446977 kJ/mol
Kinetic Energy: 43.26563581824303 kJ/mol
Temperature: 216.81916301170872 K
Total Energy: -2899465.1619088794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5312 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899498.3203203734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899498.3203203734 kJ/mol
Kinetic Energy: 34.240722969174385 kJ/mol
Temperature: 171.59218291117358 K
Total Energy: -2899464.079597404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5314 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899502.780723595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899502.780723595 kJ/mol
Kinetic Energy: 38.72778359800577 kJ/mol
Temperature: 194.07840578821717 K
Total Energy: -2899464.052939997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5316 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899521.563234977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.563234977 kJ/mol
Kinetic Energy: 57.41587172821164 kJ/mol
Temperature: 287.7309212326286 K
Total Energy: -2899464.1473632487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5318 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899531.7232573037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7232573037 kJ/mol
Kinetic Energy: 68.37893244810402 kJ/mol
Temperature: 342.6706350350394 K
Total Energy: -2899463.3443248556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5320 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899522.0821626754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0821626754 kJ/mol
Kinetic Energy: 58.35845809569582 kJ/mol
Temperature: 292.45454965964905 K
Total Energy: -2899463.7237045798 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5322 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899506.5734606767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.5734606767 kJ/mol
Kinetic Energy: 43.399615129921585 kJ/mol
Temperature: 217.49057998431638 K
Total Energy: -2899463.173845547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5324 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899504.0867791637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.0867791637 kJ/mol
Kinetic Energy: 41.1212833635509 kJ/mol
Temperature: 206.0730663547307 K
Total Energy: -2899462.9654958 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5326 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899513.5253083543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.5253083543 kJ/mol
Kinetic Energy: 51.0394494086504 kJ/mol
Temperature: 255.77644918593558 K
Total Energy: -2899462.4858589456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5328 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899519.7765318863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7765318863 kJ/mol
Kinetic Energy: 56.8027011603117 kJ/mol
Temperature: 284.65811005578644 K
Total Energy: -2899462.973830726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5330 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899516.282287441 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.282287441 kJ/mol
Kinetic Energy: 52.978743106126785 kJ/mol
Temperature: 265.4949250240606 K
Total Energy: -2899463.303544335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5332 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899505.830706357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899505.830706357 kJ/mol
Kinetic Energy: 41.81445975601673 kJ/mol
Temperature: 209.54681457064265 K
Total Energy: -2899464.016246601 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5334 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899502.4550256673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899502.4550256673 kJ/mol
Kinetic Energy: 39.31069532036781 kJ/mol
Temperature: 196.9995793561544 K
Total Energy: -2899463.144330347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5336 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899515.7442114367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.7442114367 kJ/mol
Kinetic Energy: 52.14937451481819 kJ/mol
Temperature: 261.3386702875959 K
Total Energy: -2899463.594836922 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.8447645960274636 kJ/mol
Step: 5338 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899530.4659989313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4659989313 kJ/mol
Kinetic Energy: 67.63511875271797 kJ/mol
Temperature: 338.943125665993 K
Total Energy: -2899462.8308801786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5340 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899527.61071518 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.61071518 kJ/mol
Kinetic Energy: 63.86732143163681 kJ/mol
Temperature: 320.06138161890533 K
Total Energy: -2899463.7433937485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5342 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899512.619504995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.619504995 kJ/mol
Kinetic Energy: 49.925827503204346 kJ/mol
Temperature: 250.19570213613704 K
Total Energy: -2899462.693677492 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5344 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899504.55116716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.55116716 kJ/mol
Kinetic Energy: 41.60060578584671 kJ/mol
Temperature: 208.4751178778266 K
Total Energy: -2899462.950561374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5346 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899508.5379434577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.5379434577 kJ/mol
Kinetic Energy: 45.02992457151413 kJ/mol
Temperature: 225.66062815051333 K
Total Energy: -2899463.508018886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5348 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899513.6884615864 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.6884615864 kJ/mol
Kinetic Energy: 50.11196810007095 kJ/mol
Temperature: 251.1285174675623 K
Total Energy: -2899463.5764934863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5350 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899511.802187395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.802187395 kJ/mol
Kinetic Energy: 47.74914479255676 kJ/mol
Temperature: 239.28758731153832 K
Total Energy: -2899464.0530426023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5352 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899501.7677371763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899501.7677371763 kJ/mol
Kinetic Energy: 37.37115281075239 kJ/mol
Temperature: 187.27985663378252 K
Total Energy: -2899464.3965843655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5354 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899491.188413902 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899491.188413902 kJ/mol
Kinetic Energy: 26.92500102519989 kJ/mol
Temperature: 134.93055345119183 K
Total Energy: -2899464.263412877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5356 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899495.7355757775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899495.7355757775 kJ/mol
Kinetic Energy: 30.96400585770607 kJ/mol
Temperature: 155.17141275262804 K
Total Energy: -2899464.77156992 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5358 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899512.3852780955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.3852780955 kJ/mol
Kinetic Energy: 46.701316729187965 kJ/mol
Temperature: 234.03655610898733 K
Total Energy: -2899465.6839613663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5360 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899519.632652827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.632652827 kJ/mol
Kinetic Energy: 53.6674634590745 kJ/mol
Temperature: 268.94634247468053 K
Total Energy: -2899465.965189368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5362 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899510.8104584482 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.8104584482 kJ/mol
Kinetic Energy: 45.321155704557896 kJ/mol
Temperature: 227.12008874355232 K
Total Energy: -2899465.4893027437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5364 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899501.5635159607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899501.5635159607 kJ/mol
Kinetic Energy: 36.199451956897974 kJ/mol
Temperature: 181.40805575467235 K
Total Energy: -2899465.364064004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5366 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899505.4567581094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899505.4567581094 kJ/mol
Kinetic Energy: 39.609132423996925 kJ/mol
Temperature: 198.4951515763879 K
Total Energy: -2899465.8476256854 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5368 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899516.68160766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.68160766 kJ/mol
Kinetic Energy: 50.19611397385597 kJ/mol
Temperature: 251.55020173453113 K
Total Energy: -2899466.485493686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5370 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899522.436823323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.436823323 kJ/mol
Kinetic Energy: 55.90130195021629 kJ/mol
Temperature: 280.1408848127936 K
Total Energy: -2899466.5355213727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5372 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899516.8848499362 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.8848499362 kJ/mol
Kinetic Energy: 50.3828399926424 kJ/mol
Temperature: 252.48595081899762 K
Total Energy: -2899466.5020099436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5374 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899504.422109889 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.422109889 kJ/mol
Kinetic Energy: 37.382195353507996 kJ/mol
Temperature: 187.3351946597357 K
Total Energy: -2899467.0399145354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5376 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899500.5267091305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899500.5267091305 kJ/mol
Kinetic Energy: 33.681138560175896 kJ/mol
Temperature: 168.78791063136356 K
Total Energy: -2899466.8455705703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 2.4666776415452616 kJ/mol
Step: 5378 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899512.4480627077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.4480627077 kJ/mol
Kinetic Energy: 45.76335223019123 kJ/mol
Temperature: 229.33608947395365 K
Total Energy: -2899466.6847104775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5380 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899521.3922798433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3922798433 kJ/mol
Kinetic Energy: 55.63043397665024 kJ/mol
Temperature: 278.7834711008586 K
Total Energy: -2899465.7618458667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5382 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899513.4797390555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.4797390555 kJ/mol
Kinetic Energy: 47.77341394126415 kJ/mol
Temperature: 239.40920846445164 K
Total Energy: -2899465.7063251142 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5384 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899498.838649383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899498.838649383 kJ/mol
Kinetic Energy: 32.986972868442535 kJ/mol
Temperature: 165.30920469242048 K
Total Energy: -2899465.8516765144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5386 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899494.2490200046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899494.2490200046 kJ/mol
Kinetic Energy: 28.233105033636093 kJ/mol
Temperature: 141.4859180235023 K
Total Energy: -2899466.015914971 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5388 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899501.4478980647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899501.4478980647 kJ/mol
Kinetic Energy: 35.31589713692665 kJ/mol
Temperature: 176.98025496270142 K
Total Energy: -2899466.132000928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5390 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899509.784890294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.784890294 kJ/mol
Kinetic Energy: 43.175425723195076 kJ/mol
Temperature: 216.3670888208735 K
Total Energy: -2899466.609464571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5392 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899511.105562488 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.105562488 kJ/mol
Kinetic Energy: 43.97565585374832 kJ/mol
Temperature: 220.37732058661464 K
Total Energy: -2899467.1299066343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5394 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899503.096954246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899503.096954246 kJ/mol
Kinetic Energy: 35.7602152377367 kJ/mol
Temperature: 179.20688764489043 K
Total Energy: -2899467.3367390083 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5396 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899494.74837384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899494.74837384 kJ/mol
Kinetic Energy: 27.775734305381775 kJ/mol
Temperature: 139.1938740812209 K
Total Energy: -2899466.9726395346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5398 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899501.373138347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899501.373138347 kJ/mol
Kinetic Energy: 33.88412857055664 kJ/mol
Temperature: 169.80516423964022 K
Total Energy: -2899467.4890097766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5400 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899516.7259463673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.7259463673 kJ/mol
Kinetic Energy: 48.82733088731766 kJ/mol
Temperature: 244.69075317783884 K
Total Energy: -2899467.89861548 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5402 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899519.8718467597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8718467597 kJ/mol
Kinetic Energy: 51.35741609334946 kJ/mol
Temperature: 257.3698909356807 K
Total Energy: -2899468.5144306663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5404 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899509.181032272 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.181032272 kJ/mol
Kinetic Energy: 40.53070539236069 kJ/mol
Temperature: 203.11347454508896 K
Total Energy: -2899468.6503268797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5406 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899500.3820842872 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899500.3820842872 kJ/mol
Kinetic Energy: 31.662332266569138 kJ/mol
Temperature: 158.67096949356517 K
Total Energy: -2899468.7197520207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5408 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899503.7339094775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899503.7339094775 kJ/mol
Kinetic Energy: 34.93450719118118 kJ/mol
Temperature: 175.06897717251704 K
Total Energy: -2899468.7994022863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5410 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899512.675218349 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.675218349 kJ/mol
Kinetic Energy: 43.57982510328293 kJ/mol
Temperature: 218.39367489674788 K
Total Energy: -2899469.0953932456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5412 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899517.5741907167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.5741907167 kJ/mol
Kinetic Energy: 48.41373911499977 kJ/mol
Temperature: 242.61810082438188 K
Total Energy: -2899469.1604516017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5414 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899513.2717068023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.2717068023 kJ/mol
Kinetic Energy: 42.91629695892334 kJ/mol
Temperature: 215.06850437344548 K
Total Energy: -2899470.3554098434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5416 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899503.5122430054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899503.5122430054 kJ/mol
Kinetic Energy: 33.47970327734947 kJ/mol
Temperature: 167.7784483041039 K
Total Energy: -2899470.032539728 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.05971441463314299 kJ/mol
Step: 5418 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899502.583159381 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899502.583159381 kJ/mol
Kinetic Energy: 32.269990369677544 kJ/mol
Temperature: 161.7161557903003 K
Total Energy: -2899470.3131690114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5420 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899514.6966021964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.6966021964 kJ/mol
Kinetic Energy: 43.90889909863472 kJ/mol
Temperature: 220.04277924692616 K
Total Energy: -2899470.787703098 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5422 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899522.1709082746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1709082746 kJ/mol
Kinetic Energy: 50.93471106886864 kJ/mol
Temperature: 255.25156890306818 K
Total Energy: -2899471.2361972057 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5424 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899514.8667884474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.8667884474 kJ/mol
Kinetic Energy: 43.970643788576126 kJ/mol
Temperature: 220.35220338320266 K
Total Energy: -2899470.896144659 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5426 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899503.790301359 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899503.790301359 kJ/mol
Kinetic Energy: 33.556702591478825 kJ/mol
Temperature: 168.16431867272942 K
Total Energy: -2899470.2335987673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5428 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899502.586306471 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899502.586306471 kJ/mol
Kinetic Energy: 32.85680723562837 kJ/mol
Temperature: 164.65689939224603 K
Total Energy: -2899469.7294992353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5430 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899510.001828497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.001828497 kJ/mol
Kinetic Energy: 41.00624215602875 kJ/mol
Temperature: 205.49655481491203 K
Total Energy: -2899468.995586341 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5432 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899516.653612296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.653612296 kJ/mol
Kinetic Energy: 48.258727103471756 kJ/mol
Temperature: 241.84128167078254 K
Total Energy: -2899468.3948851926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5434 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899515.933476822 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.933476822 kJ/mol
Kinetic Energy: 48.04926770925522 kJ/mol
Temperature: 240.79160772793895 K
Total Energy: -2899467.8842091127 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5436 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899506.530404489 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.530404489 kJ/mol
Kinetic Energy: 39.121213883161545 kJ/mol
Temperature: 196.05002191075116 K
Total Energy: -2899467.409190606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5438 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899499.2123098047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899499.2123098047 kJ/mol
Kinetic Energy: 32.057132840156555 kJ/mol
Temperature: 160.64945260846423 K
Total Energy: -2899467.1551769646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5440 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899506.8761039395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.8761039395 kJ/mol
Kinetic Energy: 39.56557883322239 kJ/mol
Temperature: 198.27688937084537 K
Total Energy: -2899467.3105251063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5442 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899518.13439116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.13439116 kJ/mol
Kinetic Energy: 50.13799786567688 kJ/mol
Temperature: 251.25896168467207 K
Total Energy: -2899467.9963932945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5444 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899515.2596235285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.2596235285 kJ/mol
Kinetic Energy: 47.00054669380188 kJ/mol
Temperature: 235.53610163163177 K
Total Energy: -2899468.2590768347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5446 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899502.5469875475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899502.5469875475 kJ/mol
Kinetic Energy: 34.36282576620579 kJ/mol
Temperature: 172.20408253435153 K
Total Energy: -2899468.1841617813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5448 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899495.3759631277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899495.3759631277 kJ/mol
Kinetic Energy: 27.686249881982803 kJ/mol
Temperature: 138.74543648364448 K
Total Energy: -2899467.6897132457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5450 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899498.2879439294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899498.2879439294 kJ/mol
Kinetic Energy: 29.29230345785618 kJ/mol
Temperature: 146.79393006260622 K
Total Energy: -2899468.9956404716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5452 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899504.570611774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.570611774 kJ/mol
Kinetic Energy: 34.90524788200855 kJ/mol
Temperature: 174.9223485883039 K
Total Energy: -2899469.665363892 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5454 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899506.599012383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.599012383 kJ/mol
Kinetic Energy: 36.19124837219715 kJ/mol
Temperature: 181.36694473584902 K
Total Energy: -2899470.4077640106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5456 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899500.946958072 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899500.946958072 kJ/mol
Kinetic Energy: 30.724760375916958 kJ/mol
Temperature: 153.97247035562353 K
Total Energy: -2899470.222197696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5458 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899492.1553324596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899492.1553324596 kJ/mol
Kinetic Energy: 22.298542391508818 kJ/mol
Temperature: 111.74575864361773 K
Total Energy: -2899469.856790068 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5460 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899494.097954397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899494.097954397 kJ/mol
Kinetic Energy: 24.481496054679155 kJ/mol
Temperature: 122.68529939439449 K
Total Energy: -2899469.6164583424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5462 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899507.428091023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.428091023 kJ/mol
Kinetic Energy: 37.60180285573006 kJ/mol
Temperature: 188.4357243046231 K
Total Energy: -2899469.8262881674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5464 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899513.0979214716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.0979214716 kJ/mol
Kinetic Energy: 43.23599284887314 kJ/mol
Temperature: 216.67061177268474 K
Total Energy: -2899469.8619286227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5466 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899504.3571607308 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.3571607308 kJ/mol
Kinetic Energy: 34.80068242177367 kJ/mol
Temperature: 174.39833466502992 K
Total Energy: -2899469.556478309 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5468 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899495.332812616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899495.332812616 kJ/mol
Kinetic Energy: 26.290281504392624 kJ/mol
Temperature: 131.74975296956347 K
Total Energy: -2899469.0425311117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5470 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899496.305014769 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899496.305014769 kJ/mol
Kinetic Energy: 26.575285516679287 kJ/mol
Temperature: 133.17800729266108 K
Total Energy: -2899469.7297292524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5472 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899502.7149361935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899502.7149361935 kJ/mol
Kinetic Energy: 33.01214161515236 kJ/mol
Temperature: 165.43533404409814 K
Total Energy: -2899469.7027945784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5474 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899506.2749492307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.2749492307 kJ/mol
Kinetic Energy: 36.79523912072182 kJ/mol
Temperature: 184.3937526420607 K
Total Energy: -2899469.47971011 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5476 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899503.1785511305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899503.1785511305 kJ/mol
Kinetic Energy: 34.12977232038975 kJ/mol
Temperature: 171.03617058522164 K
Total Energy: -2899469.04877881 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5478 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899494.978836512 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899494.978836512 kJ/mol
Kinetic Energy: 26.208825826644897 kJ/mol
Temperature: 131.34155021146677 K
Total Energy: -2899468.7700106855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5480 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899493.239061552 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899493.239061552 kJ/mol
Kinetic Energy: 24.40133672952652 kJ/mol
Temperature: 122.28359311044687 K
Total Energy: -2899468.8377248226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5482 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899506.447224954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.447224954 kJ/mol
Kinetic Energy: 37.44707810878754 kJ/mol
Temperature: 187.66034473386617 K
Total Energy: -2899469.0001468454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5484 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899518.217839816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.217839816 kJ/mol
Kinetic Energy: 48.76120400428772 kJ/mol
Temperature: 244.35936834643695 K
Total Energy: -2899469.456635812 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5486 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899514.0417541945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.0417541945 kJ/mol
Kinetic Energy: 45.84462195634842 kJ/mol
Temperature: 229.74336036389542 K
Total Energy: -2899468.197132238 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5488 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899503.4787194864 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899503.4787194864 kJ/mol
Kinetic Energy: 36.035270154476166 kJ/mol
Temperature: 180.5852835866544 K
Total Energy: -2899467.443449332 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5490 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899500.892023588 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899500.892023588 kJ/mol
Kinetic Energy: 33.149489015340805 kJ/mol
Temperature: 166.12362968075067 K
Total Energy: -2899467.7425345727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5492 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899506.210695797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.210695797 kJ/mol
Kinetic Energy: 37.51235681772232 kJ/mol
Temperature: 187.98747906960514 K
Total Energy: -2899468.6983389794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5494 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899511.3051907746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.3051907746 kJ/mol
Kinetic Energy: 41.45646845549345 kJ/mol
Temperature: 207.75279553736166 K
Total Energy: -2899469.848722319 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5496 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899510.613870798 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.613870798 kJ/mol
Kinetic Energy: 40.651308469474316 kJ/mol
Temperature: 203.71785854966626 K
Total Energy: -2899469.9625623287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5498 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899502.1788091683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899502.1788091683 kJ/mol
Kinetic Energy: 32.14793939888477 kJ/mol
Temperature: 161.10451588644625 K
Total Energy: -2899470.0308697694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5500 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899492.8343821797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899492.8343821797 kJ/mol
Kinetic Energy: 23.341228613629937 kJ/mol
Temperature: 116.97102228966399 K
Total Energy: -2899469.493153566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5502 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899497.1127277534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899497.1127277534 kJ/mol
Kinetic Energy: 27.51444471627474 kJ/mol
Temperature: 137.88446098830218 K
Total Energy: -2899469.598283037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.13362454734539822 kJ/mol
Step: 5504 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899511.1686668796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.1686668796 kJ/mol
Kinetic Energy: 41.09712414443493 kJ/mol
Temperature: 205.95199609726942 K
Total Energy: -2899470.071542735 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5506 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899515.1132584317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.1132584317 kJ/mol
Kinetic Energy: 45.309185430407524 kJ/mol
Temperature: 227.06010153261178 K
Total Energy: -2899469.8040730013 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5508 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899507.093379682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.093379682 kJ/mol
Kinetic Energy: 37.202621921896935 kJ/mol
Temperature: 186.4352896796121 K
Total Energy: -2899469.89075776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5510 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899502.099484055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899502.099484055 kJ/mol
Kinetic Energy: 32.54498824477196 kJ/mol
Temperature: 163.09426587652325 K
Total Energy: -2899469.55449581 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5512 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899506.901014271 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.901014271 kJ/mol
Kinetic Energy: 36.94431398808956 kJ/mol
Temperature: 185.14081869939406 K
Total Energy: -2899469.956700283 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5514 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899514.4158479925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.4158479925 kJ/mol
Kinetic Energy: 44.87273057550192 kJ/mol
Temperature: 224.87287431305646 K
Total Energy: -2899469.543117417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5516 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899517.169578624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.169578624 kJ/mol
Kinetic Energy: 47.88401737809181 kJ/mol
Temperature: 239.9634807904134 K
Total Energy: -2899469.285561246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5518 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899511.5903921374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.5903921374 kJ/mol
Kinetic Energy: 42.28031402826309 kJ/mol
Temperature: 211.88137250521703 K
Total Energy: -2899469.310078109 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5520 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899500.8159470037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899500.8159470037 kJ/mol
Kinetic Energy: 30.694890201091766 kJ/mol
Temperature: 153.8227805109667 K
Total Energy: -2899470.1210568026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5522 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899497.7696400173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899497.7696400173 kJ/mol
Kinetic Energy: 27.8072060495615 kJ/mol
Temperature: 139.3515899474625 K
Total Energy: -2899469.9624339677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5524 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899508.73149575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.73149575 kJ/mol
Kinetic Energy: 38.63193975389004 kJ/mol
Temperature: 193.59809891954436 K
Total Energy: -2899470.0995559962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5526 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899517.014926006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.014926006 kJ/mol
Kinetic Energy: 47.88077470846474 kJ/mol
Temperature: 239.947230644052 K
Total Energy: -2899469.1341512976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5528 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899511.701169248 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.701169248 kJ/mol
Kinetic Energy: 42.3950816616416 kJ/mol
Temperature: 212.4565130697634 K
Total Energy: -2899469.3060875866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5530 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899504.230576841 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.230576841 kJ/mol
Kinetic Energy: 34.67746538668871 kJ/mol
Temperature: 173.78085120706947 K
Total Energy: -2899469.5531114545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5532 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899506.795847279 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.795847279 kJ/mol
Kinetic Energy: 37.02746760845184 kJ/mol
Temperature: 185.55753043903158 K
Total Energy: -2899469.7683796706 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5534 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899515.484408687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.484408687 kJ/mol
Kinetic Energy: 46.11997129023075 kJ/mol
Temperature: 231.12323173245684 K
Total Energy: -2899469.3644373966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5536 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899521.3739620233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3739620233 kJ/mol
Kinetic Energy: 50.97255289554596 kJ/mol
Temperature: 255.44120747030152 K
Total Energy: -2899470.4014091277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5538 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899520.0236760955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0236760955 kJ/mol
Kinetic Energy: 48.80570071935654 kJ/mol
Temperature: 244.58235687614493 K
Total Energy: -2899471.217975376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5540 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899511.3910336937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.3910336937 kJ/mol
Kinetic Energy: 39.750683695077896 kJ/mol
Temperature: 199.2045142735629 K
Total Energy: -2899471.6403499986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5542 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899503.4422895317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899503.4422895317 kJ/mol
Kinetic Energy: 32.527641624212265 kJ/mol
Temperature: 163.00733592207547 K
Total Energy: -2899470.9146479075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5544 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899506.894414173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.894414173 kJ/mol
Kinetic Energy: 36.525083646178246 kJ/mol
Temperature: 183.03990951076733 K
Total Energy: -2899470.369330527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5546 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899515.160825693 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.160825693 kJ/mol
Kinetic Energy: 44.869047313928604 kJ/mol
Temperature: 224.85441620707059 K
Total Energy: -2899470.291778379 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5548 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899512.0228448324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.0228448324 kJ/mol
Kinetic Energy: 42.18684250116348 kJ/mol
Temperature: 211.41295414297912 K
Total Energy: -2899469.836002331 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5550 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899501.0768932933 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899501.0768932933 kJ/mol
Kinetic Energy: 31.302421241998672 kJ/mol
Temperature: 156.8673300547764 K
Total Energy: -2899469.7744720513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 3.9237965149474356 kJ/mol
Step: 5552 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899497.654479981 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899497.654479981 kJ/mol
Kinetic Energy: 27.301835753023624 kJ/mol
Temperature: 136.81900345857704 K
Total Energy: -2899470.352644228 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5554 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899503.512797201 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899503.512797201 kJ/mol
Kinetic Energy: 32.90450115501881 kJ/mol
Temperature: 164.8959102258421 K
Total Energy: -2899470.608296046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5556 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899510.1812485578 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.1812485578 kJ/mol
Kinetic Energy: 39.77482691407204 kJ/mol
Temperature: 199.32550434884362 K
Total Energy: -2899470.4064216437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5558 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899512.144397628 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.144397628 kJ/mol
Kinetic Energy: 42.8864507637918 kJ/mol
Temperature: 214.9189346993815 K
Total Energy: -2899469.2579468642 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5560 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899508.11852203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.11852203 kJ/mol
Kinetic Energy: 39.205503061413765 kJ/mol
Temperature: 196.47242432629326 K
Total Energy: -2899468.9130189684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5562 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899502.522964694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899502.522964694 kJ/mol
Kinetic Energy: 33.878059044480324 kJ/mol
Temperature: 169.7747477315072 K
Total Energy: -2899468.6449056496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5564 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899504.759073536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.759073536 kJ/mol
Kinetic Energy: 36.943533428013325 kJ/mol
Temperature: 185.13690704111818 K
Total Energy: -2899467.815540108 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5566 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899515.1652780464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.1652780464 kJ/mol
Kinetic Energy: 46.8572197034955 kJ/mol
Temperature: 234.81784018724287 K
Total Energy: -2899468.308058343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5568 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899518.84918282 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.84918282 kJ/mol
Kinetic Energy: 49.97769217193127 kJ/mol
Temperature: 250.4556140466078 K
Total Energy: -2899468.871490648 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5570 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899510.9712917013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.9712917013 kJ/mol
Kinetic Energy: 42.96862757205963 kJ/mol
Temperature: 215.33075129355927 K
Total Energy: -2899468.0026641292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5572 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899504.246196888 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.246196888 kJ/mol
Kinetic Energy: 35.85932791233063 kJ/mol
Temperature: 179.70357576105687 K
Total Energy: -2899468.3868689756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5574 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899506.41748851 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.41748851 kJ/mol
Kinetic Energy: 38.177758276462555 kJ/mol
Temperature: 191.32203742341986 K
Total Energy: -2899468.2397302333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5576 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899512.1029116665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.1029116665 kJ/mol
Kinetic Energy: 43.08507227897644 kJ/mol
Temperature: 215.91429625744033 K
Total Energy: -2899469.0178393875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5578 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899515.3862721296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.3862721296 kJ/mol
Kinetic Energy: 45.47374653816223 kJ/mol
Temperature: 227.88477453169924 K
Total Energy: -2899469.9125255914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5580 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899514.2857424486 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.2857424486 kJ/mol
Kinetic Energy: 45.53942221403122 kJ/mol
Temperature: 228.2138982069403 K
Total Energy: -2899468.7463202346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5582 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899508.0506389826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.0506389826 kJ/mol
Kinetic Energy: 39.86597902700305 kJ/mol
Temperature: 199.78229931923252 K
Total Energy: -2899468.1846599556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5584 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899503.095716894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899503.095716894 kJ/mol
Kinetic Energy: 35.853671699762344 kJ/mol
Temperature: 179.67523051079812 K
Total Energy: -2899467.2420451944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5586 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899508.9386691134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.9386691134 kJ/mol
Kinetic Energy: 42.15225553512573 kJ/mol
Temperature: 211.2396268155148 K
Total Energy: -2899466.7864135783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5588 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899517.1091446336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.1091446336 kJ/mol
Kinetic Energy: 49.20931792259216 kJ/mol
Temperature: 246.60502319151607 K
Total Energy: -2899467.899826711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5590 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899513.517648927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.517648927 kJ/mol
Kinetic Energy: 45.96570736169815 kJ/mol
Temperature: 230.35016148317524 K
Total Energy: -2899467.5519415652 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5592 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899504.442612045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899504.442612045 kJ/mol
Kinetic Energy: 37.702114164829254 kJ/mol
Temperature: 188.93841919557227 K
Total Energy: -2899466.74049788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5594 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899503.0168611775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899503.0168611775 kJ/mol
Kinetic Energy: 36.36686058342457 kJ/mol
Temperature: 182.24699866162325 K
Total Energy: -2899466.650000594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5596 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899508.1741866264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.1741866264 kJ/mol
Kinetic Energy: 41.39178428053856 kJ/mol
Temperature: 207.42864061836914 K
Total Energy: -2899466.782402346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5598 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899513.5327234548 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.5327234548 kJ/mol
Kinetic Energy: 47.12417969107628 kJ/mol
Temperature: 236.15566962093106 K
Total Energy: -2899466.4085437637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5600 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899516.3568215915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3568215915 kJ/mol
Kinetic Energy: 50.1613143235445 kJ/mol
Temperature: 251.37580857213013 K
Total Energy: -2899466.195507268 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5602 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899514.1889744825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.1889744825 kJ/mol
Kinetic Energy: 47.740923792123795 kJ/mol
Temperature: 239.2463890164183 K
Total Energy: -2899466.4480506903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5604 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899509.373816481 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.373816481 kJ/mol
Kinetic Energy: 42.55814352631569 kJ/mol
Temperature: 213.2736728398472 K
Total Energy: -2899466.8156729545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5606 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899512.895128684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.895128684 kJ/mol
Kinetic Energy: 46.24932695925236 kJ/mol
Temperature: 231.77147802209666 K
Total Energy: -2899466.645801725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5608 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899523.438389441 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.438389441 kJ/mol
Kinetic Energy: 56.11128714680672 kJ/mol
Temperature: 281.1931937343786 K
Total Energy: -2899467.327102294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5610 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899524.56671724 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.56671724 kJ/mol
Kinetic Energy: 57.306144282221794 kJ/mol
Temperature: 287.181038801711 K
Total Energy: -2899467.260572958 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5612 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899515.03640554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.03640554 kJ/mol
Kinetic Energy: 47.451661348342896 kJ/mol
Temperature: 237.79679421062903 K
Total Energy: -2899467.5847441917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5614 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899509.2956252117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.2956252117 kJ/mol
Kinetic Energy: 41.32653693854809 kJ/mol
Temperature: 207.1016634733078 K
Total Energy: -2899467.969088273 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5616 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899511.8731400184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.8731400184 kJ/mol
Kinetic Energy: 43.69235123693943 kJ/mol
Temperature: 218.9575825258612 K
Total Energy: -2899468.1807887815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5618 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899516.3741486957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3741486957 kJ/mol
Kinetic Energy: 47.56218494102359 kJ/mol
Temperature: 238.35066640977442 K
Total Energy: -2899468.8119637547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5620 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899518.3043301436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.3043301436 kJ/mol
Kinetic Energy: 49.4227478710236 kJ/mol
Temperature: 247.67459496378677 K
Total Energy: -2899468.8815822727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5622 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899516.033477169 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.033477169 kJ/mol
Kinetic Energy: 47.90994489938021 kJ/mol
Temperature: 240.09341262565405 K
Total Energy: -2899468.1235322696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5624 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899510.1359540024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.1359540024 kJ/mol
Kinetic Energy: 42.596675753593445 kJ/mol
Temperature: 213.46677124483625 K
Total Energy: -2899467.539278249 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.7862438571365766 kJ/mol
Step: 5626 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899508.1415065597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.1415065597 kJ/mol
Kinetic Energy: 40.30387216806412 kJ/mol
Temperature: 201.9767342914188 K
Total Energy: -2899467.8376343916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5628 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899516.428940285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.428940285 kJ/mol
Kinetic Energy: 48.011597104370594 kJ/mol
Temperature: 240.6028272127157 K
Total Energy: -2899468.4173431806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5630 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899523.548778634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.548778634 kJ/mol
Kinetic Energy: 54.66923413425684 kJ/mol
Temperature: 273.96656407121895 K
Total Energy: -2899468.8795445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5632 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899519.87468482 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.87468482 kJ/mol
Kinetic Energy: 51.302666679024696 kJ/mol
Temperature: 257.09552256076205 K
Total Energy: -2899468.572018141 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5634 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899514.092346336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.092346336 kJ/mol
Kinetic Energy: 45.489552557468414 kJ/mol
Temperature: 227.96398399694112 K
Total Energy: -2899468.6027937788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5636 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899515.9783388167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.9783388167 kJ/mol
Kinetic Energy: 47.489006757736206 kJ/mol
Temperature: 237.98394505803603 K
Total Energy: -2899468.489332059 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5638 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899521.410153058 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.410153058 kJ/mol
Kinetic Energy: 52.902668952941895 kJ/mol
Temperature: 265.11369095900113 K
Total Energy: -2899468.507484105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5640 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899525.6954702274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6954702274 kJ/mol
Kinetic Energy: 56.027485728263855 kJ/mol
Temperature: 280.7732356525423 K
Total Energy: -2899469.667984499 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5642 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899526.796441927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.796441927 kJ/mol
Kinetic Energy: 58.134135007858276 kJ/mol
Temperature: 291.3303885736208 K
Total Energy: -2899468.662306919 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5644 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899523.178738537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.178738537 kJ/mol
Kinetic Energy: 54.57020816206932 kJ/mol
Temperature: 273.4703104509945 K
Total Energy: -2899468.6085303747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5646 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899517.9867200097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.9867200097 kJ/mol
Kinetic Energy: 49.74143545329571 kJ/mol
Temperature: 249.27164938223422 K
Total Energy: -2899468.2452845564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5648 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899519.7845738353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7845738353 kJ/mol
Kinetic Energy: 52.523357167840004 kJ/mol
Temperature: 263.2128275552651 K
Total Energy: -2899467.2612166675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5650 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899526.175258034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.175258034 kJ/mol
Kinetic Energy: 58.89812421798706 kJ/mol
Temperature: 295.15900447068003 K
Total Energy: -2899467.277133816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5652 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899523.5360548245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5360548245 kJ/mol
Kinetic Energy: 55.655884608626366 kJ/mol
Temperature: 278.91101307773755 K
Total Energy: -2899467.880170216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5654 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899513.6292028464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.6292028464 kJ/mol
Kinetic Energy: 46.508623488247395 kJ/mol
Temperature: 233.07090319695658 K
Total Energy: -2899467.120579358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5656 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899508.7195138894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.7195138894 kJ/mol
Kinetic Energy: 41.48614826798439 kJ/mol
Temperature: 207.90153141009134 K
Total Energy: -2899467.2333656214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5658 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899511.179296295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.179296295 kJ/mol
Kinetic Energy: 43.57480179518461 kJ/mol
Temperature: 218.36850135111914 K
Total Energy: -2899467.6044945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5660 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899514.4103108672 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.4103108672 kJ/mol
Kinetic Energy: 45.086959071457386 kJ/mol
Temperature: 225.94644788496583 K
Total Energy: -2899469.323351796 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5662 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899515.0582161406 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.0582161406 kJ/mol
Kinetic Energy: 45.525140289217234 kJ/mol
Temperature: 228.14232650977692 K
Total Energy: -2899469.5330758514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5664 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899512.5401941463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.5401941463 kJ/mol
Kinetic Energy: 43.270178554579616 kJ/mol
Temperature: 216.84192824493957 K
Total Energy: -2899469.2700155918 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5666 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899507.6313110157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.6313110157 kJ/mol
Kinetic Energy: 38.678874135017395 kJ/mol
Temperature: 193.83330344248853 K
Total Energy: -2899468.9524368807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5668 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899506.455056809 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.455056809 kJ/mol
Kinetic Energy: 38.45803080499172 kJ/mol
Temperature: 192.72658063425246 K
Total Energy: -2899467.997026004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5670 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899514.0630853837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.0630853837 kJ/mol
Kinetic Energy: 46.57425947487354 kJ/mol
Temperature: 233.39982797558488 K
Total Energy: -2899467.488825909 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5672 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899520.064509241 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.064509241 kJ/mol
Kinetic Energy: 51.813295900821686 kJ/mol
Temperature: 259.6544633548936 K
Total Energy: -2899468.25121334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5674 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899517.046921037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.046921037 kJ/mol
Kinetic Energy: 48.84013882279396 kJ/mol
Temperature: 244.75493820129594 K
Total Energy: -2899468.2067822143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5676 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899513.419642179 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.419642179 kJ/mol
Kinetic Energy: 45.11462992429733 kJ/mol
Temperature: 226.0851161615117 K
Total Energy: -2899468.3050122545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5678 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899515.8030931167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.8030931167 kJ/mol
Kinetic Energy: 47.18874178081751 kJ/mol
Temperature: 236.4792127284168 K
Total Energy: -2899468.614351336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5680 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899520.3240799382 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3240799382 kJ/mol
Kinetic Energy: 52.767164312303066 kJ/mol
Temperature: 264.4346300319657 K
Total Energy: -2899467.556915626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5682 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899522.5319127114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5319127114 kJ/mol
Kinetic Energy: 55.45760624855757 kJ/mol
Temperature: 277.9173711894257 K
Total Energy: -2899467.074306463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5684 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899522.324670167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.324670167 kJ/mol
Kinetic Energy: 53.97576928138733 kJ/mol
Temperature: 270.4913702798034 K
Total Energy: -2899468.348900886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5686 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899518.648909779 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.648909779 kJ/mol
Kinetic Energy: 50.47991567850113 kJ/mol
Temperature: 252.97243087548168 K
Total Energy: -2899468.1689941003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5688 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899513.3185389 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.3185389 kJ/mol
Kinetic Energy: 45.64745020866394 kJ/mol
Temperature: 228.75526409548283 K
Total Energy: -2899467.6710886913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5690 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899514.229107834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.229107834 kJ/mol
Kinetic Energy: 46.22420984506607 kJ/mol
Temperature: 231.6456074189691 K
Total Energy: -2899468.004897989 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5692 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899519.4054020233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4054020233 kJ/mol
Kinetic Energy: 51.50692826509476 kJ/mol
Temperature: 258.1191484774874 K
Total Energy: -2899467.8984737583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5694 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899518.4387503327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4387503327 kJ/mol
Kinetic Energy: 50.55684980750084 kJ/mol
Temperature: 253.35797457872982 K
Total Energy: -2899467.881900525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5696 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899514.2484639557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.2484639557 kJ/mol
Kinetic Energy: 46.786562383174896 kJ/mol
Temperature: 234.46375175741088 K
Total Energy: -2899467.4619015725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5698 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899515.5490306434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.5490306434 kJ/mol
Kinetic Energy: 47.989528834819794 kJ/mol
Temperature: 240.49223543144103 K
Total Energy: -2899467.5595018086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5700 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899520.538369228 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.538369228 kJ/mol
Kinetic Energy: 53.96426296234131 kJ/mol
Temperature: 270.433708109406 K
Total Energy: -2899466.574106266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5702 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899524.1831205045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1831205045 kJ/mol
Kinetic Energy: 56.59082821011543 kJ/mol
Temperature: 283.59634094370494 K
Total Energy: -2899467.5922922944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5704 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899525.8307664283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8307664283 kJ/mol
Kinetic Energy: 57.24086779356003 kJ/mol
Temperature: 286.85391559253304 K
Total Energy: -2899468.5898986347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5706 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899524.915546544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.915546544 kJ/mol
Kinetic Energy: 55.29363054037094 kJ/mol
Temperature: 277.0956318313672 K
Total Energy: -2899469.6219160035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5708 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899520.5535054565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5535054565 kJ/mol
Kinetic Energy: 49.68110066652298 kJ/mol
Temperature: 248.969290761561 K
Total Energy: -2899470.87240479 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5710 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899517.934177524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.934177524 kJ/mol
Kinetic Energy: 47.600699201226234 kJ/mol
Temperature: 238.54367477549528 K
Total Energy: -2899470.3334783227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5712 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899520.7192162387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7192162387 kJ/mol
Kinetic Energy: 50.140640273690224 kJ/mol
Temperature: 251.27220371111991 K
Total Energy: -2899470.578575965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5714 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899520.968654331 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.968654331 kJ/mol
Kinetic Energy: 50.98750218749046 kJ/mol
Temperature: 255.5161235764843 K
Total Energy: -2899469.9811521433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5716 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899516.5768017108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.5768017108 kJ/mol
Kinetic Energy: 46.0302138030529 kJ/mol
Temperature: 230.67342571722364 K
Total Energy: -2899470.5465879077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5718 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899515.7092529875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.7092529875 kJ/mol
Kinetic Energy: 46.154963195323944 kJ/mol
Temperature: 231.29858835049808 K
Total Energy: -2899469.554289792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5720 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899519.0951710357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0951710357 kJ/mol
Kinetic Energy: 49.66997039318085 kJ/mol
Temperature: 248.91351308709739 K
Total Energy: -2899469.4252006426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5722 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899521.5710312584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5710312584 kJ/mol
Kinetic Energy: 52.638443887233734 kJ/mol
Temperature: 263.78956717091614 K
Total Energy: -2899468.932587371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5724 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899523.4356977376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4356977376 kJ/mol
Kinetic Energy: 54.09227281808853 kJ/mol
Temperature: 271.07521006021426 K
Total Energy: -2899469.3434249195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5726 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899525.6945524425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6945524425 kJ/mol
Kinetic Energy: 55.60976231098175 kJ/mol
Temperature: 278.6798781878334 K
Total Energy: -2899470.0847901315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5728 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899525.4559388733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4559388733 kJ/mol
Kinetic Energy: 54.67132121324539 kJ/mol
Temperature: 273.9770231505987 K
Total Energy: -2899470.78461766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.35876987788413894 kJ/mol
Step: 5730 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899522.6144930385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6144930385 kJ/mol
Kinetic Energy: 52.55360598862171 kJ/mol
Temperature: 263.3644149266268 K
Total Energy: -2899470.06088705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5732 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899521.681901063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.681901063 kJ/mol
Kinetic Energy: 52.06022760272026 kJ/mol
Temperature: 260.8919240766457 K
Total Energy: -2899469.62167346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5734 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899520.2983655506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2983655506 kJ/mol
Kinetic Energy: 50.848973989486694 kJ/mol
Temperature: 254.82191055091187 K
Total Energy: -2899469.449391561 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5736 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899514.518624341 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.518624341 kJ/mol
Kinetic Energy: 45.10104349255562 kJ/mol
Temperature: 226.01702982225325 K
Total Energy: -2899469.4175808486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5738 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899510.267709251 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.267709251 kJ/mol
Kinetic Energy: 40.26492848992348 kJ/mol
Temperature: 201.7815739629188 K
Total Energy: -2899470.002780761 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5740 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899510.7265385985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.7265385985 kJ/mol
Kinetic Energy: 41.41979676485062 kJ/mol
Temperature: 207.56902092915286 K
Total Energy: -2899469.3067418337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5742 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899511.6431976664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.6431976664 kJ/mol
Kinetic Energy: 42.370846413075924 kJ/mol
Temperature: 212.33506180226175 K
Total Energy: -2899469.2723512533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5744 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899512.1783618443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.1783618443 kJ/mol
Kinetic Energy: 43.46425547450781 kJ/mol
Temperature: 217.81451525407297 K
Total Energy: -2899468.7141063698 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5746 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899514.260470326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.260470326 kJ/mol
Kinetic Energy: 45.46709876321256 kJ/mol
Temperature: 227.85146021715795 K
Total Energy: -2899468.793371563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5748 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899516.1376613523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.1376613523 kJ/mol
Kinetic Energy: 46.81976133584976 kJ/mol
Temperature: 234.63012326670915 K
Total Energy: -2899469.3179000164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5750 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899516.3729554075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3729554075 kJ/mol
Kinetic Energy: 47.57645329833031 kJ/mol
Temperature: 238.42217011543568 K
Total Energy: -2899468.796502109 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5752 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899517.7109001055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.7109001055 kJ/mol
Kinetic Energy: 48.53803116083145 kJ/mol
Temperature: 243.24097153543414 K
Total Energy: -2899469.1728689447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5754 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899520.0335101075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0335101075 kJ/mol
Kinetic Energy: 50.58249291777611 kJ/mol
Temperature: 253.4864811313726 K
Total Energy: -2899469.45101719 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5756 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899517.329674942 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.329674942 kJ/mol
Kinetic Energy: 48.15706390142441 kJ/mol
Temperature: 241.33181197364007 K
Total Energy: -2899469.1726110405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5758 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899511.7050866373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.7050866373 kJ/mol
Kinetic Energy: 43.45259329676628 kJ/mol
Temperature: 217.7560720214938 K
Total Energy: -2899468.2524933405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5760 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899509.3019556827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.3019556827 kJ/mol
Kinetic Energy: 41.912318378686905 kJ/mol
Temperature: 210.0372181960501 K
Total Energy: -2899467.389637304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5762 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899508.9816897535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.9816897535 kJ/mol
Kinetic Energy: 40.66984176635742 kJ/mol
Temperature: 203.8107353522845 K
Total Energy: -2899468.311847987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5764 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899509.628477577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.628477577 kJ/mol
Kinetic Energy: 42.570516645908356 kJ/mol
Temperature: 213.33567884954033 K
Total Energy: -2899467.057960931 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5766 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899511.927886202 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.927886202 kJ/mol
Kinetic Energy: 45.1292507648468 kJ/mol
Temperature: 226.15838628341123 K
Total Energy: -2899466.798635437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 1.340953269872029 kJ/mol
Step: 5768 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899515.4893161952 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.4893161952 kJ/mol
Kinetic Energy: 48.47392900288105 kJ/mol
Temperature: 242.91973330626683 K
Total Energy: -2899467.0153871924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5770 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899543.756543477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.756543477 kJ/mol
Kinetic Energy: 34.578633069992065 kJ/mol
Temperature: 173.2855680619264 K
Total Energy: -2899509.177910407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5772 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899541.441759937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.441759937 kJ/mol
Kinetic Energy: 32.012497901916504 kJ/mol
Temperature: 160.425771394326 K
Total Energy: -2899509.429262035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5774 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899537.990826328 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.990826328 kJ/mol
Kinetic Energy: 28.292779833078384 kJ/mol
Temperature: 141.78496921790344 K
Total Energy: -2899509.6980464947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5776 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899535.1419804227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1419804227 kJ/mol
Kinetic Energy: 25.416757501661777 kJ/mol
Temperature: 127.37222009478064 K
Total Energy: -2899509.725222921 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5778 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899532.9830680736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9830680736 kJ/mol
Kinetic Energy: 23.702978558838367 kJ/mol
Temperature: 118.78387719994711 K
Total Energy: -2899509.280089515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5780 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899531.0532581992 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0532581992 kJ/mol
Kinetic Energy: 21.52610059455037 kJ/mol
Temperature: 107.87478389138326 K
Total Energy: -2899509.5271576047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5782 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899529.166672674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.166672674 kJ/mol
Kinetic Energy: 19.29819741845131 kJ/mol
Temperature: 96.70998548319145 K
Total Energy: -2899509.8684752556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5784 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899527.670477425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.670477425 kJ/mol
Kinetic Energy: 17.43052749335766 kJ/mol
Temperature: 87.35044130262956 K
Total Energy: -2899510.239949932 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5786 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899527.7044713944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7044713944 kJ/mol
Kinetic Energy: 18.032363176345825 kJ/mol
Temperature: 90.36644942520184 K
Total Energy: -2899509.672108218 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5788 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899529.104235036 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.104235036 kJ/mol
Kinetic Energy: 19.3838622123003 kJ/mol
Temperature: 97.13928158737761 K
Total Energy: -2899509.7203728235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5790 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899530.856673426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.856673426 kJ/mol
Kinetic Energy: 20.80104097723961 kJ/mol
Temperature: 104.24125773636896 K
Total Energy: -2899510.0556324488 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5792 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899531.774363185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.774363185 kJ/mol
Kinetic Energy: 21.33232754468918 kJ/mol
Temperature: 106.90371968094087 K
Total Energy: -2899510.44203564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5794 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899532.3632444683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3632444683 kJ/mol
Kinetic Energy: 21.63473615050316 kJ/mol
Temperature: 108.41919448120899 K
Total Energy: -2899510.728508318 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5796 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899533.1938640024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1938640024 kJ/mol
Kinetic Energy: 23.227747827768326 kJ/mol
Temperature: 116.40233056601085 K
Total Energy: -2899509.9661161746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5798 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899534.393577368 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.393577368 kJ/mol
Kinetic Energy: 23.805118530988693 kJ/mol
Temperature: 119.29573615805204 K
Total Energy: -2899510.588458837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5800 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899535.4833251378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4833251378 kJ/mol
Kinetic Energy: 25.643045902252197 kJ/mol
Temperature: 128.50623004719154 K
Total Energy: -2899509.8402792355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5802 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899535.8690800807 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8690800807 kJ/mol
Kinetic Energy: 26.61895188689232 kJ/mol
Temperature: 133.39683467523145 K
Total Energy: -2899509.2501281938 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5804 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899535.7284971657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7284971657 kJ/mol
Kinetic Energy: 26.530784249305725 kJ/mol
Temperature: 132.95499594976923 K
Total Energy: -2899509.1977129164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5806 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899535.688782225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.688782225 kJ/mol
Kinetic Energy: 26.693587630987167 kJ/mol
Temperature: 133.77086037159202 K
Total Energy: -2899508.995194594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5808 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899535.977874048 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.977874048 kJ/mol
Kinetic Energy: 26.346515893936157 kJ/mol
Temperature: 132.03156307226308 K
Total Energy: -2899509.631358154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5810 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899535.8241784787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8241784787 kJ/mol
Kinetic Energy: 26.034999176859856 kJ/mol
Temperature: 130.47044435568202 K
Total Energy: -2899509.789179302 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5812 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899534.655754353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.655754353 kJ/mol
Kinetic Energy: 24.71243444085121 kJ/mol
Temperature: 123.84261204333949 K
Total Energy: -2899509.943319912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5814 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899532.9739547903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9739547903 kJ/mol
Kinetic Energy: 23.671231106854975 kJ/mol
Temperature: 118.62477966592009 K
Total Energy: -2899509.3027236834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5816 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899531.798734952 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.798734952 kJ/mol
Kinetic Energy: 22.71959122084081 kJ/mol
Temperature: 113.85578090577364 K
Total Energy: -2899509.0791437314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5818 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899531.5627531903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5627531903 kJ/mol
Kinetic Energy: 23.541032292880118 kJ/mol
Temperature: 117.97230808339818 K
Total Energy: -2899508.0217208974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5820 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899531.938445583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.938445583 kJ/mol
Kinetic Energy: 23.530362090095878 kJ/mol
Temperature: 117.91883598266301 K
Total Energy: -2899508.408083493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5822 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899532.5827971823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5827971823 kJ/mol
Kinetic Energy: 23.988096076995134 kJ/mol
Temperature: 120.21270034047426 K
Total Energy: -2899508.5947011053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5824 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899533.266536729 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.266536729 kJ/mol
Kinetic Energy: 25.190967481583357 kJ/mol
Temperature: 126.24070770061498 K
Total Energy: -2899508.0755692474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5826 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899534.2565275016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2565275016 kJ/mol
Kinetic Energy: 26.48486264422536 kJ/mol
Temperature: 132.72486680017101 K
Total Energy: -2899507.7716648574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5828 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899535.609272086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.609272086 kJ/mol
Kinetic Energy: 28.9835844039917 kJ/mol
Temperature: 145.2468314103211 K
Total Energy: -2899506.625687682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5830 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899536.404070269 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.404070269 kJ/mol
Kinetic Energy: 30.667862713336945 kJ/mol
Temperature: 153.68733636083502 K
Total Energy: -2899505.7362075555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5832 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899535.4526016074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4526016074 kJ/mol
Kinetic Energy: 30.24390482902527 kJ/mol
Temperature: 151.56273581145598 K
Total Energy: -2899505.2086967784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5834 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899532.7540977336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7540977336 kJ/mol
Kinetic Energy: 27.39017179608345 kJ/mol
Temperature: 137.26168612249208 K
Total Energy: -2899505.3639259376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5836 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899529.9436064027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9436064027 kJ/mol
Kinetic Energy: 24.432199724018574 kJ/mol
Temperature: 122.43825832008145 K
Total Energy: -2899505.5114066787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5838 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899527.9039846426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9039846426 kJ/mol
Kinetic Energy: 21.936238631606102 kJ/mol
Temperature: 109.93012837510382 K
Total Energy: -2899505.967746011 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5840 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899526.632404533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.632404533 kJ/mol
Kinetic Energy: 20.42869281768799 kJ/mol
Temperature: 102.37529148448988 K
Total Energy: -2899506.2037117155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5842 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899525.599054334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.599054334 kJ/mol
Kinetic Energy: 18.818909879773855 kJ/mol
Temperature: 94.30810877405108 K
Total Energy: -2899506.7801444544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5844 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899524.4841519264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4841519264 kJ/mol
Kinetic Energy: 18.428291991353035 kJ/mol
Temperature: 92.35058655062653 K
Total Energy: -2899506.055859935 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5846 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899524.1328101456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1328101456 kJ/mol
Kinetic Energy: 17.622551903128624 kJ/mol
Temperature: 88.31274246883137 K
Total Energy: -2899506.5102582425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5848 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899525.2363391463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2363391463 kJ/mol
Kinetic Energy: 18.186999648809433 kJ/mol
Temperature: 91.14138662181423 K
Total Energy: -2899507.0493394975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5850 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899527.072951576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.072951576 kJ/mol
Kinetic Energy: 19.85267598927021 kJ/mol
Temperature: 99.48867063040454 K
Total Energy: -2899507.220275587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5852 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899528.251610904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.251610904 kJ/mol
Kinetic Energy: 20.736712850630283 kJ/mol
Temperature: 103.91888709958603 K
Total Energy: -2899507.5148980534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5854 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899528.1875511026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1875511026 kJ/mol
Kinetic Energy: 20.384351432323456 kJ/mol
Temperature: 102.15308136600449 K
Total Energy: -2899507.8031996703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5856 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899527.6772427536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6772427536 kJ/mol
Kinetic Energy: 19.230809465050697 kJ/mol
Temperature: 96.37228098914974 K
Total Energy: -2899508.4464332885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5858 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899527.7965212143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7965212143 kJ/mol
Kinetic Energy: 19.32122430205345 kJ/mol
Temperature: 96.82538121319664 K
Total Energy: -2899508.4752969122 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5860 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899528.260927581 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.260927581 kJ/mol
Kinetic Energy: 20.07070681452751 kJ/mol
Temperature: 100.58129899813807 K
Total Energy: -2899508.1902207667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5862 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899528.622213229 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.622213229 kJ/mol
Kinetic Energy: 20.19470888376236 kJ/mol
Temperature: 101.202716535515 K
Total Energy: -2899508.4275043453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5864 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899528.7989503304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7989503304 kJ/mol
Kinetic Energy: 19.822420299053192 kJ/mol
Temperature: 99.33704883391104 K
Total Energy: -2899508.9765300313 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5866 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899529.180833395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.180833395 kJ/mol
Kinetic Energy: 20.545990988612175 kJ/mol
Temperature: 102.96311345362554 K
Total Energy: -2899508.6348424065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5868 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899530.261201812 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.261201812 kJ/mol
Kinetic Energy: 21.779559209942818 kJ/mol
Temperature: 109.1449532488465 K
Total Energy: -2899508.481642602 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5870 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899531.883610716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.883610716 kJ/mol
Kinetic Energy: 23.212125942111015 kJ/mol
Temperature: 116.32404385858531 K
Total Energy: -2899508.671484774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5872 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899532.8436779794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8436779794 kJ/mol
Kinetic Energy: 24.42514991760254 kJ/mol
Temperature: 122.40292928590429 K
Total Energy: -2899508.418528062 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5874 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899532.425154541 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.425154541 kJ/mol
Kinetic Energy: 24.23686632514 kJ/mol
Temperature: 121.45937465751369 K
Total Energy: -2899508.188288216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 1.0456634926332256 kJ/mol
Step: 5876 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899531.1187351844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1187351844 kJ/mol
Kinetic Energy: 23.21441614627838 kJ/mol
Temperature: 116.33552086894939 K
Total Energy: -2899507.904319038 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5878 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899529.7586170733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7586170733 kJ/mol
Kinetic Energy: 22.42145362496376 kJ/mol
Temperature: 112.36170962315241 K
Total Energy: -2899507.3371634483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5880 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899528.441996819 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.441996819 kJ/mol
Kinetic Energy: 21.27261710166931 kJ/mol
Temperature: 106.60448986416404 K
Total Energy: -2899507.169379717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5882 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899527.198931042 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.198931042 kJ/mol
Kinetic Energy: 20.684243112802505 kJ/mol
Temperature: 103.65594297721015 K
Total Energy: -2899506.5146879293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5884 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899526.150574427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.150574427 kJ/mol
Kinetic Energy: 19.614543050527573 kJ/mol
Temperature: 98.29530357391195 K
Total Energy: -2899506.5360313766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5886 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899525.316429744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.316429744 kJ/mol
Kinetic Energy: 19.03458370268345 kJ/mol
Temperature: 95.3889253824846 K
Total Energy: -2899506.2818460413 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5888 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899525.0300950883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0300950883 kJ/mol
Kinetic Energy: 19.209067776799202 kJ/mol
Temperature: 96.26332582045757 K
Total Energy: -2899505.8210273115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5890 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899525.7819448602 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7819448602 kJ/mol
Kinetic Energy: 19.96565519273281 kJ/mol
Temperature: 100.05484875004197 K
Total Energy: -2899505.8162896675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5892 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899526.815232319 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.815232319 kJ/mol
Kinetic Energy: 20.158063754439354 kJ/mol
Temperature: 101.01907503532654 K
Total Energy: -2899506.6571685644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5894 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899527.5500411065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5500411065 kJ/mol
Kinetic Energy: 20.42379778623581 kJ/mol
Temperature: 102.35076077779146 K
Total Energy: -2899507.1262433203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5896 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899527.5855650795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5855650795 kJ/mol
Kinetic Energy: 20.274816691875458 kJ/mol
Temperature: 101.60416464964304 K
Total Energy: -2899507.3107483876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5898 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899527.274015722 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.274015722 kJ/mol
Kinetic Energy: 19.738458529114723 kJ/mol
Temperature: 98.91628717540874 K
Total Energy: -2899507.5355571928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5900 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899527.3715678034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3715678034 kJ/mol
Kinetic Energy: 19.362294852733612 kJ/mol
Temperature: 97.03120004041348 K
Total Energy: -2899508.0092729507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5902 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899527.8542684997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8542684997 kJ/mol
Kinetic Energy: 19.681086532771587 kJ/mol
Temperature: 98.62877612900492 K
Total Energy: -2899508.173181967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5904 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899528.0575131676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0575131676 kJ/mol
Kinetic Energy: 20.080022014677525 kJ/mol
Temperature: 100.62798070896042 K
Total Energy: -2899507.977491153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5906 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899527.7793388264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7793388264 kJ/mol
Kinetic Energy: 19.46073856204748 kJ/mol
Temperature: 97.52453573867685 K
Total Energy: -2899508.3186002644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5908 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899527.4946707883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4946707883 kJ/mol
Kinetic Energy: 19.633780874311924 kJ/mol
Temperature: 98.39171100609698 K
Total Energy: -2899507.860889914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5910 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899527.932136567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.932136567 kJ/mol
Kinetic Energy: 19.155728479847312 kJ/mol
Temperature: 95.99602403459393 K
Total Energy: -2899508.776408087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5912 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899529.045354623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.045354623 kJ/mol
Kinetic Energy: 20.90966673195362 kJ/mol
Temperature: 104.78561920877512 K
Total Energy: -2899508.135687891 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5914 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899529.683179177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.683179177 kJ/mol
Kinetic Energy: 21.597591623663902 kJ/mol
Temperature: 108.23305032621295 K
Total Energy: -2899508.085587553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5916 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899529.5010882416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5010882416 kJ/mol
Kinetic Energy: 20.739413902163506 kJ/mol
Temperature: 103.93242300912739 K
Total Energy: -2899508.7616743394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5918 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899529.2517935233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2517935233 kJ/mol
Kinetic Energy: 20.60907005518675 kJ/mol
Temperature: 103.27922461574308 K
Total Energy: -2899508.642723468 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5920 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899529.5858248146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5858248146 kJ/mol
Kinetic Energy: 21.115355983376503 kJ/mol
Temperature: 105.816399653592 K
Total Energy: -2899508.4704688312 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5922 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899530.480904682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.480904682 kJ/mol
Kinetic Energy: 22.425105169415474 kJ/mol
Temperature: 112.38000878360036 K
Total Energy: -2899508.0557995127 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5924 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899531.3468232965 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3468232965 kJ/mol
Kinetic Energy: 24.11530950665474 kJ/mol
Temperature: 120.8502111229002 K
Total Energy: -2899507.23151379 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5926 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899531.885062115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.885062115 kJ/mol
Kinetic Energy: 24.577502600848675 kJ/mol
Temperature: 123.16642161969976 K
Total Energy: -2899507.307559514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5928 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899532.2831380963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2831380963 kJ/mol
Kinetic Energy: 24.648237261921167 kJ/mol
Temperature: 123.52089763096383 K
Total Energy: -2899507.6349008344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5930 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899532.670417815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.670417815 kJ/mol
Kinetic Energy: 25.36064839735627 kJ/mol
Temperature: 127.09103784002393 K
Total Energy: -2899507.3097694176 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5932 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899533.2769761533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2769761533 kJ/mol
Kinetic Energy: 25.668427079916 kJ/mol
Temperature: 128.6334239643325 K
Total Energy: -2899507.6085490733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5934 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899533.2768564876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2768564876 kJ/mol
Kinetic Energy: 25.912557393312454 kJ/mol
Temperature: 129.8568459530621 K
Total Energy: -2899507.3642990943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5936 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899531.6872562557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6872562557 kJ/mol
Kinetic Energy: 24.732562839984894 kJ/mol
Temperature: 123.94348245863314 K
Total Energy: -2899506.9546934157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5938 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899528.65417712 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.65417712 kJ/mol
Kinetic Energy: 21.88400661945343 kJ/mol
Temperature: 109.66837557884456 K
Total Energy: -2899506.7701705005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5940 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899525.739891726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.739891726 kJ/mol
Kinetic Energy: 18.96618366241455 kJ/mol
Temperature: 95.04614896881137 K
Total Energy: -2899506.7737080636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5942 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899523.7195163993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7195163993 kJ/mol
Kinetic Energy: 16.96252081543207 kJ/mol
Temperature: 85.00509691388653 K
Total Energy: -2899506.756995584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5944 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899522.2668878525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2668878525 kJ/mol
Kinetic Energy: 16.206881761550903 kJ/mol
Temperature: 81.21832655669714 K
Total Energy: -2899506.060006091 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5946 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899520.8598363083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8598363083 kJ/mol
Kinetic Energy: 14.655804827809334 kJ/mol
Temperature: 73.44534007029927 K
Total Energy: -2899506.2040314805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5948 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899519.6686788336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.6686788336 kJ/mol
Kinetic Energy: 13.842993780970573 kJ/mol
Temperature: 69.37206095329755 K
Total Energy: -2899505.8256850527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5950 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899519.7357696635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7357696635 kJ/mol
Kinetic Energy: 14.139867134392262 kJ/mol
Temperature: 70.8597966768583 K
Total Energy: -2899505.595902529 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5952 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899521.724589453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.724589453 kJ/mol
Kinetic Energy: 15.625388592481613 kJ/mol
Temperature: 78.30426185314624 K
Total Energy: -2899506.0992008606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5954 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899524.9221807574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9221807574 kJ/mol
Kinetic Energy: 18.690735548734665 kJ/mol
Temperature: 93.66578258029651 K
Total Energy: -2899506.2314452087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5956 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899527.492152808 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.492152808 kJ/mol
Kinetic Energy: 21.24855138361454 kJ/mol
Temperature: 106.48388817307064 K
Total Energy: -2899506.243601424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5958 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899528.4189599277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4189599277 kJ/mol
Kinetic Energy: 21.501702021807432 kJ/mol
Temperature: 107.75251414957181 K
Total Energy: -2899506.917257906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5960 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899528.403676651 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.403676651 kJ/mol
Kinetic Energy: 21.039449732750654 kJ/mol
Temperature: 105.43600700670724 K
Total Energy: -2899507.364226918 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5962 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899528.5289267376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5289267376 kJ/mol
Kinetic Energy: 20.849985286593437 kJ/mol
Temperature: 104.48653470936583 K
Total Energy: -2899507.678941451 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5964 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899528.841226865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.841226865 kJ/mol
Kinetic Energy: 21.927325010299683 kJ/mol
Temperature: 109.88545911566706 K
Total Energy: -2899506.913901855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5966 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899528.361171406 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.361171406 kJ/mol
Kinetic Energy: 21.31361785531044 kJ/mol
Temperature: 106.80995891412009 K
Total Energy: -2899507.047553551 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5968 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899526.51912938 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.51912938 kJ/mol
Kinetic Energy: 18.67692467570305 kJ/mol
Temperature: 93.59657148760033 K
Total Energy: -2899507.8422047044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5970 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899524.1290535904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1290535904 kJ/mol
Kinetic Energy: 16.562462389469147 kJ/mol
Temperature: 83.00026487033458 K
Total Energy: -2899507.566591201 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5972 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899522.9708748497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9708748497 kJ/mol
Kinetic Energy: 15.70865286886692 kJ/mol
Temperature: 78.72152812863746 K
Total Energy: -2899507.262221981 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5974 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899523.78297011 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.78297011 kJ/mol
Kinetic Energy: 16.720998976379633 kJ/mol
Temperature: 83.79474689817457 K
Total Energy: -2899507.0619711336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5976 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899525.3982666675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3982666675 kJ/mol
Kinetic Energy: 18.420788276940584 kJ/mol
Temperature: 92.3129828254618 K
Total Energy: -2899506.9774783906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5978 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899526.3185437815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3185437815 kJ/mol
Kinetic Energy: 19.269086807966232 kJ/mol
Temperature: 96.56410207986762 K
Total Energy: -2899507.0494569736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5980 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899526.827496697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.827496697 kJ/mol
Kinetic Energy: 19.367272317409515 kJ/mol
Temperature: 97.0561438486932 K
Total Energy: -2899507.46022438 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5982 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899528.25142327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.25142327 kJ/mol
Kinetic Energy: 20.409106642007828 kJ/mol
Temperature: 102.27713833968431 K
Total Energy: -2899507.842316628 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5984 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899531.0584297134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0584297134 kJ/mol
Kinetic Energy: 23.790758311748505 kJ/mol
Temperature: 119.22377210026256 K
Total Energy: -2899507.2676714016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5986 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899533.9227497885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9227497885 kJ/mol
Kinetic Energy: 26.288371473550797 kJ/mol
Temperature: 131.74018114008217 K
Total Energy: -2899507.634378315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5988 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899534.872455716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.872455716 kJ/mol
Kinetic Energy: 27.698347479104996 kJ/mol
Temperature: 138.80606175432132 K
Total Energy: -2899507.174108237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5990 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899533.3954058248 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3954058248 kJ/mol
Kinetic Energy: 25.766108214855194 kJ/mol
Temperature: 129.12293813693182 K
Total Energy: -2899507.62929761 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5992 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899531.3667213414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3667213414 kJ/mol
Kinetic Energy: 23.67512407898903 kJ/mol
Temperature: 118.64428870453169 K
Total Energy: -2899507.6915972624 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5994 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899530.430948294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.430948294 kJ/mol
Kinetic Energy: 22.9392711520195 kJ/mol
Temperature: 114.95667351737718 K
Total Energy: -2899507.4916771417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5996 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899529.8405889547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8405889547 kJ/mol
Kinetic Energy: 22.314368329942226 kJ/mol
Temperature: 111.82506793054054 K
Total Energy: -2899507.526220625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5998 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899528.078110511 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.078110511 kJ/mol
Kinetic Energy: 20.30300961434841 kJ/mol
Temperature: 101.74544919886634 K
Total Energy: -2899507.7751008966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6000 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899525.31630771 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.31630771 kJ/mol
Kinetic Energy: 17.61017620563507 kJ/mol
Temperature: 88.25072354037947 K
Total Energy: -2899507.7061315044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6002 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899523.575355964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.575355964 kJ/mol
Kinetic Energy: 16.232067734003067 kJ/mol
Temperature: 81.34454223256643 K
Total Energy: -2899507.34328823 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6004 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899524.052428808 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.052428808 kJ/mol
Kinetic Energy: 16.706837236881256 kJ/mol
Temperature: 83.72377749146743 K
Total Energy: -2899507.345591571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6006 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899525.9017702066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9017702066 kJ/mol
Kinetic Energy: 18.784370079636574 kJ/mol
Temperature: 94.13501781133374 K
Total Energy: -2899507.117400127 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6008 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899527.3415980265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3415980265 kJ/mol
Kinetic Energy: 19.76451301574707 kJ/mol
Temperature: 99.04685527818798 K
Total Energy: -2899507.5770850107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6010 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899527.8179893238 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8179893238 kJ/mol
Kinetic Energy: 19.71714895963669 kJ/mol
Temperature: 98.8094975043225 K
Total Energy: -2899508.100840364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6012 / 10000 Time: 3.01 ps
Potential Energy QM region: -2899528.4044483854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4044483854 kJ/mol
Kinetic Energy: 21.291461169719696 kJ/mol
Temperature: 106.69892404928926 K
Total Energy: -2899507.1129872156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6014 / 10000 Time: 3.01 ps
Potential Energy QM region: -2899530.143419444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.143419444 kJ/mol
Kinetic Energy: 23.805247984826565 kJ/mol
Temperature: 119.29638489629995 K
Total Energy: -2899506.3381714593 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6016 / 10000 Time: 3.01 ps
Potential Energy QM region: -2899532.221744551 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.221744551 kJ/mol
Kinetic Energy: 25.479309380054474 kJ/mol
Temperature: 127.68568933339047 K
Total Energy: -2899506.742435171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6018 / 10000 Time: 3.01 ps
Potential Energy QM region: -2899533.0714200004 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0714200004 kJ/mol
Kinetic Energy: 26.01382924616337 kJ/mol
Temperature: 130.36435446314212 K
Total Energy: -2899507.0575907542 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6020 / 10000 Time: 3.01 ps
Potential Energy QM region: -2899532.336269159 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.336269159 kJ/mol
Kinetic Energy: 26.450708404183388 kJ/mol
Temperature: 132.55370801331506 K
Total Energy: -2899505.8855607547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6022 / 10000 Time: 3.01 ps
Potential Energy QM region: -2899531.4528053463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4528053463 kJ/mol
Kinetic Energy: 25.339906230568886 kJ/mol
Temperature: 126.9870916213486 K
Total Energy: -2899506.112899116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
QM/MM simulation completed!
Number of steps: 10000
Trajectory saved as trajectory_0_2.pdb
============================================================
Simulation Averages:
============================================================
QM Potential Energy: -2899526.251129837 ± 7.824975625436693 kJ/mol
QM/MM Interaction Energy: 0.0 ± 0.0 kJ/mol
MM Potential Energy: 0.0 ± 0.0 kJ/mol
Total Potential Energy: -2899526.251129837 ± 7.824975625436693 kJ/mol
Kinetic Energy: 29.26008407100439 ± 8.193340815023596 kJ/mol
Temperature: 146.63246749866047 ± 41.05968314544067 K
Total Energy: -2899496.9910457656 ± 11.728658327283892 kJ/mol
============================================================
Elapsed time: 8 minutes, 43 seconds
Performance: 0.82 ns/day
Trajectory saved as trajectory_0_2.pdb
* Info * Using 6-31G* basis set for RESP charges...                                                                       
* Info * Sum of partial charges is not a whole number.                                                                    
* Info * Compensating by removing -2.000e-06 from the largest charge.                                                     
                                                                                                                          
* Info * Using GAFF (v2.11) parameters.                                                                                   
         Reference: J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, D. A. Case, J. Comput. Chem. 2004,
         25, 1157-1174.
                                                                                                                          
* Info * Updated bond angle 4-6-7 (cd-cd-cc) to 126.500 deg                                                               
* Info * Updated bond angle 5-4-6 (cc-cd-cd) to 126.544 deg                                                               
* Info * Full molecule as QM region                                                                                       
QM region parameters written to qm_region.xml
No external MM atoms found in the system
* Info * System parameters written to qm_region_system.xml                                                                
* Info * System coordinates written to qm_region_system.pdb                                                               
QM/MM Simulation Parameters
============================================================
QM Driver: None
Ensemble: NVT
Integration method: LangevinIntegrator
Temperature: 250 K K
Friction: 1.0 /ps 1/ps
Timestep: 0.5 fs fs
Total simulation time in ns: 0.005
============================================================
current datapoints around the given starting structure 10 1 (2, 3, 5, 9) 
 allowed derivation from the given structure (90.0, 126.0) 
 ---------------------------------------
Step: 0 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899543.450344309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.450344309 kJ/mol
Kinetic Energy: 54.22333633899689 kJ/mol
Temperature: 271.7320149902076 K
Total Energy: -2899489.22700797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899539.1635329598 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1635329598 kJ/mol
Kinetic Energy: 49.07902356982231 kJ/mol
Temperature: 245.95207283083283 K
Total Energy: -2899490.08450939 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 4 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899531.9810422193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9810422193 kJ/mol
Kinetic Energy: 42.49988234043121 kJ/mol
Temperature: 212.98170575510105 K
Total Energy: -2899489.481159879 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 6 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899529.0859395256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0859395256 kJ/mol
Kinetic Energy: 40.206732630729675 kJ/mol
Temperature: 201.48993425296155 K
Total Energy: -2899488.879206895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 8 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899529.369304208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.369304208 kJ/mol
Kinetic Energy: 40.61677670478821 kJ/mol
Temperature: 203.54480785539212 K
Total Energy: -2899488.7525275033 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 10 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899527.8805216714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8805216714 kJ/mol
Kinetic Energy: 39.64155673980713 kJ/mol
Temperature: 198.6576411106855 K
Total Energy: -2899488.2389649316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 12 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899522.50432193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.50432193 kJ/mol
Kinetic Energy: 33.900906547904015 kJ/mol
Temperature: 169.88924452499114 K
Total Energy: -2899488.603415382 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 14 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899515.682797088 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.682797088 kJ/mol
Kinetic Energy: 26.736906051635742 kJ/mol
Temperature: 133.98794405776434 K
Total Energy: -2899488.945891036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 16 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899513.101648426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.101648426 kJ/mol
Kinetic Energy: 24.549873881042004 kJ/mol
Temperature: 123.02796448645125 K
Total Energy: -2899488.551774545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 18 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899517.459904875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.459904875 kJ/mol
Kinetic Energy: 29.21924152225256 kJ/mol
Temperature: 146.4277912684801 K
Total Energy: -2899488.240663353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 20 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899522.762417661 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.762417661 kJ/mol
Kinetic Energy: 34.898555502295494 kJ/mol
Temperature: 174.88881074376516 K
Total Energy: -2899487.8638621587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 22 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899521.394060388 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.394060388 kJ/mol
Kinetic Energy: 34.31027138233185 kJ/mol
Temperature: 171.94071422117077 K
Total Energy: -2899487.083789006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 24 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899516.3199426713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3199426713 kJ/mol
Kinetic Energy: 29.215973392128944 kJ/mol
Temperature: 146.41141353070705 K
Total Energy: -2899487.103969279 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 26 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899515.141886684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.141886684 kJ/mol
Kinetic Energy: 28.33279240131378 kJ/mol
Temperature: 141.98548612677754 K
Total Energy: -2899486.809094283 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 28 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899518.8286324986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8286324986 kJ/mol
Kinetic Energy: 31.459801614284515 kJ/mol
Temperature: 157.65601788862304 K
Total Energy: -2899487.3688308843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 30 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899522.151489041 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.151489041 kJ/mol
Kinetic Energy: 35.37870907783508 kJ/mol
Temperature: 177.2950274651123 K
Total Energy: -2899486.772779963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 32 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899521.1693408173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1693408173 kJ/mol
Kinetic Energy: 34.71119546890259 kJ/mol
Temperature: 173.94988439138814 K
Total Energy: -2899486.4581453484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 34 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899517.1878637373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.1878637373 kJ/mol
Kinetic Energy: 30.675259292125702 kJ/mol
Temperature: 153.72440319209264 K
Total Energy: -2899486.512604445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 36 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899515.122428368 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.122428368 kJ/mol
Kinetic Energy: 28.33028770983219 kJ/mol
Temperature: 141.97293424581312 K
Total Energy: -2899486.792140658 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 38 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899518.67907423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.67907423 kJ/mol
Kinetic Energy: 31.97497421503067 kJ/mol
Temperature: 160.2377271363408 K
Total Energy: -2899486.704100015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 40 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899524.2356688348 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2356688348 kJ/mol
Kinetic Energy: 37.30153879523277 kJ/mol
Temperature: 186.93099656751062 K
Total Energy: -2899486.9341300395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 42 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899524.3216966633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3216966633 kJ/mol
Kinetic Energy: 36.82908061146736 kJ/mol
Temperature: 184.56334413331584 K
Total Energy: -2899487.492616052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 44 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899519.456943009 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.456943009 kJ/mol
Kinetic Energy: 31.528441548347473 kJ/mol
Temperature: 157.99999649361175 K
Total Energy: -2899487.9285014607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 46 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899517.2005467038 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.2005467038 kJ/mol
Kinetic Energy: 29.578014314174652 kJ/mol
Temperature: 148.2257266272186 K
Total Energy: -2899487.6225323896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 48 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899520.2859989135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2859989135 kJ/mol
Kinetic Energy: 32.38937859237194 kJ/mol
Temperature: 162.3144517364595 K
Total Energy: -2899487.896620321 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.5145901942311815 kJ/mol
Step: 50 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899524.0875378395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0875378395 kJ/mol
Kinetic Energy: 36.30365934595466 kJ/mol
Temperature: 181.93027525861822 K
Total Energy: -2899487.7838784936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 52 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899524.4298412716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4298412716 kJ/mol
Kinetic Energy: 37.02032582089305 kJ/mol
Temperature: 185.52174045532695 K
Total Energy: -2899487.4095154507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 54 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899521.7352356436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7352356436 kJ/mol
Kinetic Energy: 34.514112025499344 kJ/mol
Temperature: 172.9622306464699 K
Total Energy: -2899487.221123618 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 56 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899519.88984854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.88984854 kJ/mol
Kinetic Energy: 32.90260475128889 kJ/mol
Temperature: 164.88640668656257 K
Total Energy: -2899486.987243789 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 58 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899522.8076737802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8076737802 kJ/mol
Kinetic Energy: 36.54617255926132 kJ/mol
Temperature: 183.14559339584204 K
Total Energy: -2899486.261501221 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 60 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899529.18651304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.18651304 kJ/mol
Kinetic Energy: 42.859849631786346 kJ/mol
Temperature: 214.78562716633576 K
Total Energy: -2899486.3266634084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 62 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899532.100865272 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.100865272 kJ/mol
Kinetic Energy: 44.78118899464607 kJ/mol
Temperature: 224.414127583312 K
Total Energy: -2899487.319676277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 64 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899529.048573129 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.048573129 kJ/mol
Kinetic Energy: 41.807045698165894 kJ/mol
Temperature: 209.50966014572 K
Total Energy: -2899487.2415274307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 66 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899525.4822277217 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4822277217 kJ/mol
Kinetic Energy: 37.23481132090092 kJ/mol
Temperature: 186.5966019640129 K
Total Energy: -2899488.247416401 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 68 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899526.0317791705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0317791705 kJ/mol
Kinetic Energy: 38.85490661859512 kJ/mol
Temperature: 194.71546349931825 K
Total Energy: -2899487.176872552 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 70 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899528.25249885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.25249885 kJ/mol
Kinetic Energy: 40.657547295093536 kJ/mol
Temperature: 203.74912347674646 K
Total Energy: -2899487.594951555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.46635796630271253 kJ/mol
Step: 72 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899527.7844507657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7844507657 kJ/mol
Kinetic Energy: 38.93137185275555 kJ/mol
Temperature: 195.0986574072919 K
Total Energy: -2899488.853078913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 74 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899523.7169034965 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7169034965 kJ/mol
Kinetic Energy: 35.393371254205704 kJ/mol
Temperature: 177.36850473520175 K
Total Energy: -2899488.3235322423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 76 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899518.463666246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.463666246 kJ/mol
Kinetic Energy: 29.951028749346733 kJ/mol
Temperature: 150.0950318181802 K
Total Energy: -2899488.5126374965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 78 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899516.813269821 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.813269821 kJ/mol
Kinetic Energy: 28.48571678996086 kJ/mol
Temperature: 142.7518434753631 K
Total Energy: -2899488.327553031 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 80 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899519.5274284924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5274284924 kJ/mol
Kinetic Energy: 31.05520811676979 kJ/mol
Temperature: 155.62845902274515 K
Total Energy: -2899488.4722203757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 82 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899521.0659950236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0659950236 kJ/mol
Kinetic Energy: 33.721244275569916 kJ/mol
Temperature: 168.98889433307656 K
Total Energy: -2899487.344750748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 84 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899517.126993216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.126993216 kJ/mol
Kinetic Energy: 30.66346663236618 kJ/mol
Temperature: 153.665306068697 K
Total Energy: -2899486.4635265837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 86 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899511.876299089 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.876299089 kJ/mol
Kinetic Energy: 24.468469560146332 kJ/mol
Temperature: 122.62001909541891 K
Total Energy: -2899487.4078295287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 88 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899511.34130156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.34130156 kJ/mol
Kinetic Energy: 24.218301117420197 kJ/mol
Temperature: 121.36633793858377 K
Total Energy: -2899487.1230004425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 90 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899514.515799496 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.515799496 kJ/mol
Kinetic Energy: 27.60765913128853 kJ/mol
Temperature: 138.35159087237045 K
Total Energy: -2899486.9081403646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 92 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899516.359222492 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.359222492 kJ/mol
Kinetic Energy: 29.365262031555176 kJ/mol
Temperature: 147.15955087424527 K
Total Energy: -2899486.9939604606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 94 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899514.6504827305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.6504827305 kJ/mol
Kinetic Energy: 28.49158089607954 kJ/mol
Temperature: 142.7812305525762 K
Total Energy: -2899486.1589018344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 96 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899511.1900984943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.1900984943 kJ/mol
Kinetic Energy: 25.20950698852539 kJ/mol
Temperature: 126.33361562400037 K
Total Energy: -2899485.9805915058 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 98 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899510.5063735577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.5063735577 kJ/mol
Kinetic Energy: 25.489522486925125 kJ/mol
Temperature: 127.73687076737532 K
Total Energy: -2899485.016851071 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 100 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899515.4657075456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.4657075456 kJ/mol
Kinetic Energy: 30.865495830774307 kJ/mol
Temperature: 154.67774471369447 K
Total Energy: -2899484.600211715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 102 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899521.6106734853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6106734853 kJ/mol
Kinetic Energy: 36.335291996598244 kJ/mol
Temperature: 182.08879748316608 K
Total Energy: -2899485.2753814887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 104 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899522.0288939467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0288939467 kJ/mol
Kinetic Energy: 36.05721351504326 kJ/mol
Temperature: 180.6952494055276 K
Total Energy: -2899485.9716804316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 106 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899518.202417761 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.202417761 kJ/mol
Kinetic Energy: 32.6911042034626 kJ/mol
Temperature: 163.8265038124003 K
Total Energy: -2899485.5113135576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 108 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899517.810669731 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.810669731 kJ/mol
Kinetic Energy: 32.3307835906744 kJ/mol
Temperature: 162.02081178446383 K
Total Energy: -2899485.47988614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 110 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899522.818926468 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.818926468 kJ/mol
Kinetic Energy: 37.122197510674596 kJ/mol
Temperature: 186.03225495708563 K
Total Energy: -2899485.6967289574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 112 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899527.6069998606 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6069998606 kJ/mol
Kinetic Energy: 42.321430660784245 kJ/mol
Temperature: 212.08742226458142 K
Total Energy: -2899485.2855692 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 114 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899527.84399476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.84399476 kJ/mol
Kinetic Energy: 42.73658238351345 kJ/mol
Temperature: 214.16789207261002 K
Total Energy: -2899485.1074123764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 116 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899524.3989353497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3989353497 kJ/mol
Kinetic Energy: 39.31469079852104 kJ/mol
Temperature: 197.0196020881132 K
Total Energy: -2899485.084244551 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 118 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899521.650797111 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.650797111 kJ/mol
Kinetic Energy: 35.938718020915985 kJ/mol
Temperature: 180.10142723300098 K
Total Energy: -2899485.71207909 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 120 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899524.367560995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.367560995 kJ/mol
Kinetic Energy: 38.11205145716667 kJ/mol
Temperature: 190.99275767762475 K
Total Energy: -2899486.2555095376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 122 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899530.025287166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.025287166 kJ/mol
Kinetic Energy: 42.700703889131546 kJ/mol
Temperature: 213.98809244699757 K
Total Energy: -2899487.3245832766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 124 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899530.6803806536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6803806536 kJ/mol
Kinetic Energy: 43.19276547431946 kJ/mol
Temperature: 216.45398435018953 K
Total Energy: -2899487.4876151793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 126 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899525.187443268 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.187443268 kJ/mol
Kinetic Energy: 37.61480216681957 kJ/mol
Temperature: 188.50086837790099 K
Total Energy: -2899487.572641101 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 128 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899520.8890988976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8890988976 kJ/mol
Kinetic Energy: 32.28473750501871 kJ/mol
Temperature: 161.79005881936763 K
Total Energy: -2899488.6043613926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 130 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899522.532407877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.532407877 kJ/mol
Kinetic Energy: 33.88762303441763 kJ/mol
Temperature: 169.82267621456407 K
Total Energy: -2899488.6447848426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 132 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899525.8123079673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8123079673 kJ/mol
Kinetic Energy: 38.34399054944515 kJ/mol
Temperature: 192.15508521324162 K
Total Energy: -2899487.468317418 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 134 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899524.6989134066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6989134066 kJ/mol
Kinetic Energy: 37.498927772045135 kJ/mol
Temperature: 187.92018144670632 K
Total Energy: -2899487.1999856345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 136 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899519.0849426268 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0849426268 kJ/mol
Kinetic Energy: 32.531780283898115 kJ/mol
Temperature: 163.02807618653952 K
Total Energy: -2899486.553162343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 138 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899513.6307540243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.6307540243 kJ/mol
Kinetic Energy: 27.059585571289062 kJ/mol
Temperature: 135.60500346412937 K
Total Energy: -2899486.571168453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.3898120604109463 kJ/mol
Step: 140 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899513.7632062184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.7632062184 kJ/mol
Kinetic Energy: 26.97408440709114 kJ/mol
Temperature: 135.17652736508856 K
Total Energy: -2899486.7891218113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 142 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899519.010132131 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.010132131 kJ/mol
Kinetic Energy: 31.58188935369253 kJ/mol
Temperature: 158.26784205280822 K
Total Energy: -2899487.4282427775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 144 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899522.2945915284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2945915284 kJ/mol
Kinetic Energy: 35.15798730403185 kJ/mol
Temperature: 176.18891381742387 K
Total Energy: -2899487.1366042243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 146 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899519.14515161 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.14515161 kJ/mol
Kinetic Energy: 32.4916063696146 kJ/mol
Temperature: 162.8267507164494 K
Total Energy: -2899486.6535452404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 148 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899515.0369284116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.0369284116 kJ/mol
Kinetic Energy: 29.001308418810368 kJ/mol
Temperature: 145.33565261878167 K
Total Energy: -2899486.0356199928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 150 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899516.6431122646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6431122646 kJ/mol
Kinetic Energy: 30.00418359041214 kJ/mol
Temperature: 150.36140923138262 K
Total Energy: -2899486.638928674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 152 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899521.6967167314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6967167314 kJ/mol
Kinetic Energy: 35.203290194272995 kJ/mol
Temperature: 176.41594237157156 K
Total Energy: -2899486.493426537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 154 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899523.700865865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.700865865 kJ/mol
Kinetic Energy: 36.62148097157478 kJ/mol
Temperature: 183.52299006681992 K
Total Energy: -2899487.0793848936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 156 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899520.1828902573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.1828902573 kJ/mol
Kinetic Energy: 33.081027150154114 kJ/mol
Temperature: 165.78054344089145 K
Total Energy: -2899487.101863107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 158 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899514.800756882 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.800756882 kJ/mol
Kinetic Energy: 27.503382228314877 kJ/mol
Temperature: 137.829023009987 K
Total Energy: -2899487.2973746536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 160 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899512.991771338 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.991771338 kJ/mol
Kinetic Energy: 25.352055847644806 kJ/mol
Temperature: 127.04797758212311 K
Total Energy: -2899487.6397154904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 162 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899516.7630948 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.7630948 kJ/mol
Kinetic Energy: 29.753458507359028 kJ/mol
Temperature: 149.1049385560876 K
Total Energy: -2899487.0096362927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 164 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899520.8683682466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8683682466 kJ/mol
Kinetic Energy: 33.51610428094864 kJ/mol
Temperature: 167.9608664053035 K
Total Energy: -2899487.3522639656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 166 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899519.304091328 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.304091328 kJ/mol
Kinetic Energy: 31.543102145195007 kJ/mol
Temperature: 158.07346584816113 K
Total Energy: -2899487.7609891826 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 168 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899515.034986013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.034986013 kJ/mol
Kinetic Energy: 27.43227781355381 kJ/mol
Temperature: 137.47269403426833 K
Total Energy: -2899487.6027081995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 170 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899515.411162018 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.411162018 kJ/mol
Kinetic Energy: 28.103731602430344 kJ/mol
Temperature: 140.83758272137425 K
Total Energy: -2899487.3074304154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 172 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899520.942485272 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.942485272 kJ/mol
Kinetic Energy: 33.006405144929886 kJ/mol
Temperature: 165.40658659479442 K
Total Energy: -2899487.936080127 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 174 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899524.728159052 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.728159052 kJ/mol
Kinetic Energy: 36.19757725298405 kJ/mol
Temperature: 181.39866096072504 K
Total Energy: -2899488.530581799 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 176 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899523.6490054256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6490054256 kJ/mol
Kinetic Energy: 35.445271015167236 kJ/mol
Temperature: 177.62859250507665 K
Total Energy: -2899488.2037344105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 178 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899520.173725288 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.173725288 kJ/mol
Kinetic Energy: 32.56151340901852 kJ/mol
Temperature: 163.17707922741496 K
Total Energy: -2899487.612211879 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 180 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899518.4385427227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4385427227 kJ/mol
Kinetic Energy: 30.308623433113098 kJ/mol
Temperature: 151.88706326681935 K
Total Energy: -2899488.1299192896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 182 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899521.1161243194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1161243194 kJ/mol
Kinetic Energy: 32.6694421172142 kJ/mol
Temperature: 163.71794755705724 K
Total Energy: -2899488.446682202 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 184 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899525.165038336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.165038336 kJ/mol
Kinetic Energy: 36.5505713224411 kJ/mol
Temperature: 183.16763712946317 K
Total Energy: -2899488.6144670136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 186 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899524.8293517437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8293517437 kJ/mol
Kinetic Energy: 36.76988923549652 kJ/mol
Temperature: 184.2667155422228 K
Total Energy: -2899488.059462508 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.5086625420410025 kJ/mol
Step: 188 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899520.075014974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.075014974 kJ/mol
Kinetic Energy: 32.03308601677418 kJ/mol
Temperature: 160.52894560515193 K
Total Energy: -2899488.041928957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 190 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899518.0348603935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.0348603935 kJ/mol
Kinetic Energy: 30.29949301481247 kJ/mol
Temperature: 151.84130756217178 K
Total Energy: -2899487.7353673787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 192 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899520.5760128554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5760128554 kJ/mol
Kinetic Energy: 32.495920300483704 kJ/mol
Temperature: 162.84836932582934 K
Total Energy: -2899488.080092555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 194 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899522.6772123994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6772123994 kJ/mol
Kinetic Energy: 33.83413419127464 kJ/mol
Temperature: 169.55462500067583 K
Total Energy: -2899488.843078208 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 196 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899520.941809999 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.941809999 kJ/mol
Kinetic Energy: 30.819647789001465 kJ/mol
Temperature: 154.4479842154396 K
Total Energy: -2899490.12216221 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 198 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899516.784095686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.784095686 kJ/mol
Kinetic Energy: 26.703631550073624 kJ/mol
Temperature: 133.82119394669147 K
Total Energy: -2899490.080464136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 200 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899513.850307743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.850307743 kJ/mol
Kinetic Energy: 23.596229093149304 kJ/mol
Temperature: 118.24891846503144 K
Total Energy: -2899490.25407865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 202 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899514.1158560156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.1158560156 kJ/mol
Kinetic Energy: 24.35752621293068 kJ/mol
Temperature: 122.06404336017103 K
Total Energy: -2899489.7583298027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 204 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899517.244868714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.244868714 kJ/mol
Kinetic Energy: 27.350443333387375 kJ/mol
Temperature: 137.06259296538022 K
Total Energy: -2899489.8944253805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 206 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899518.8389569954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8389569954 kJ/mol
Kinetic Energy: 29.322227150201797 kJ/mol
Temperature: 146.9438881021888 K
Total Energy: -2899489.516729845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 208 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899516.5648464677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.5648464677 kJ/mol
Kinetic Energy: 27.951605141162872 kJ/mol
Temperature: 140.0752240646678 K
Total Energy: -2899488.6132413265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 210 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899515.2941926066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.2941926066 kJ/mol
Kinetic Energy: 26.375780165195465 kJ/mol
Temperature: 132.17821652322 K
Total Energy: -2899488.9184124414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 212 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899518.6876789993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6876789993 kJ/mol
Kinetic Energy: 29.62997531890869 kJ/mol
Temperature: 148.48612131095814 K
Total Energy: -2899489.0577036804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 214 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899523.660526564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.660526564 kJ/mol
Kinetic Energy: 35.26484301686287 kJ/mol
Temperature: 176.72440499375537 K
Total Energy: -2899488.395683547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 216 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899525.659577765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.659577765 kJ/mol
Kinetic Energy: 37.33991211652756 kJ/mol
Temperature: 187.12329863929958 K
Total Energy: -2899488.3196656485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 218 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899524.358594586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.358594586 kJ/mol
Kinetic Energy: 35.800372660160065 kJ/mol
Temperature: 179.40813046852807 K
Total Energy: -2899488.558221926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 220 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899522.4287512153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4287512153 kJ/mol
Kinetic Energy: 33.53352144360542 kJ/mol
Temperature: 168.0481498707574 K
Total Energy: -2899488.8952297717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 222 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899522.7375978734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7375978734 kJ/mol
Kinetic Energy: 33.69279123842716 kJ/mol
Temperature: 168.84630625869002 K
Total Energy: -2899489.044806635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 224 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899525.9310514242 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9310514242 kJ/mol
Kinetic Energy: 37.46881002187729 kJ/mol
Temperature: 187.76925091581987 K
Total Energy: -2899488.4622414024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 226 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899528.101488797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.101488797 kJ/mol
Kinetic Energy: 39.38975656032562 kJ/mol
Temperature: 197.3957827529179 K
Total Energy: -2899488.7117322367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 228 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899525.234455364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.234455364 kJ/mol
Kinetic Energy: 35.95178280770779 kJ/mol
Temperature: 180.16689942781684 K
Total Energy: -2899489.282672556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 230 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899520.404789457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.404789457 kJ/mol
Kinetic Energy: 31.21993786096573 kJ/mol
Temperature: 156.45397711774646 K
Total Energy: -2899489.184851596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 232 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899519.5206232048 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5206232048 kJ/mol
Kinetic Energy: 30.183161720633507 kJ/mol
Temperature: 151.2583309490021 K
Total Energy: -2899489.337461484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 234 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899521.9141573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9141573 kJ/mol
Kinetic Energy: 31.737639889121056 kJ/mol
Temperature: 159.048362206773 K
Total Energy: -2899490.1765174107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 236 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899522.8315585963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8315585963 kJ/mol
Kinetic Energy: 32.64591573178768 kJ/mol
Temperature: 163.60004864952012 K
Total Energy: -2899490.1856428646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 238 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899520.4615678266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4615678266 kJ/mol
Kinetic Energy: 30.257208347320557 kJ/mol
Temperature: 151.62940437294466 K
Total Energy: -2899490.2043594792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 240 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899517.20212742 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.20212742 kJ/mol
Kinetic Energy: 26.61966721713543 kJ/mol
Temperature: 133.4004194441053 K
Total Energy: -2899490.5824602027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 242 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899516.1354721044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.1354721044 kJ/mol
Kinetic Energy: 25.180084615945816 kJ/mol
Temperature: 126.18616987228829 K
Total Energy: -2899490.9553874885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 244 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899518.7693539443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.7693539443 kJ/mol
Kinetic Energy: 27.512371718883514 kJ/mol
Temperature: 137.87407247670885 K
Total Energy: -2899491.2569822255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 246 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899522.6397312516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6397312516 kJ/mol
Kinetic Energy: 31.353481486439705 kJ/mol
Temperature: 157.1232107151089 K
Total Energy: -2899491.286249765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 248 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899522.7635126323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7635126323 kJ/mol
Kinetic Energy: 31.866012036800385 kJ/mol
Temperature: 159.69167972857653 K
Total Energy: -2899490.8975005955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 250 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899519.361332131 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.361332131 kJ/mol
Kinetic Energy: 28.91961981356144 kJ/mol
Temperature: 144.92628257988815 K
Total Energy: -2899490.4417123175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 252 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899517.875462339 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.875462339 kJ/mol
Kinetic Energy: 27.748562306165695 kJ/mol
Temperature: 139.05770573384854 K
Total Energy: -2899490.1269000326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 254 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899520.082341664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.082341664 kJ/mol
Kinetic Energy: 29.38772878050804 kJ/mol
Temperature: 147.27213957452506 K
Total Energy: -2899490.6946128835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 256 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899522.427927963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.427927963 kJ/mol
Kinetic Energy: 31.37795341014862 kJ/mol
Temperature: 157.24584804414627 K
Total Energy: -2899491.049974553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 258 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899521.721037859 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.721037859 kJ/mol
Kinetic Energy: 30.4662799667567 kJ/mol
Temperature: 152.6771350413689 K
Total Energy: -2899491.2547578923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 260 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899518.9763169056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.9763169056 kJ/mol
Kinetic Energy: 27.586066484451294 kJ/mol
Temperature: 138.24338260209046 K
Total Energy: -2899491.390250421 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 262 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899517.3319181236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.3319181236 kJ/mol
Kinetic Energy: 26.452307268977165 kJ/mol
Temperature: 132.56172048140434 K
Total Energy: -2899490.8796108547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 264 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899519.456422191 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.456422191 kJ/mol
Kinetic Energy: 28.556604385375977 kJ/mol
Temperature: 143.1070858938586 K
Total Energy: -2899490.8998178057 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 266 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899523.995297626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.995297626 kJ/mol
Kinetic Energy: 32.573868572711945 kJ/mol
Temperature: 163.2389952538461 K
Total Energy: -2899491.4214290534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 268 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899526.22182711 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.22182711 kJ/mol
Kinetic Energy: 34.80271488428116 kJ/mol
Temperature: 174.40852004220955 K
Total Energy: -2899491.4191122255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 270 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899523.971271145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.971271145 kJ/mol
Kinetic Energy: 32.00178152322769 kJ/mol
Temperature: 160.37206789005793 K
Total Energy: -2899491.969489622 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 272 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899521.6249881852 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6249881852 kJ/mol
Kinetic Energy: 29.293066143989563 kJ/mol
Temperature: 146.79775214833208 K
Total Energy: -2899492.3319220413 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 274 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899523.142459649 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.142459649 kJ/mol
Kinetic Energy: 31.132297337055206 kJ/mol
Temperature: 156.01477994241742 K
Total Energy: -2899492.010162312 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 276 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899525.6578168864 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6578168864 kJ/mol
Kinetic Energy: 33.68853822350502 kJ/mol
Temperature: 168.82499292032676 K
Total Energy: -2899491.969278663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 278 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899525.2916339063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2916339063 kJ/mol
Kinetic Energy: 32.74732939898968 kJ/mol
Temperature: 164.10826784068277 K
Total Energy: -2899492.5443045073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 280 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899521.8518948527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8518948527 kJ/mol
Kinetic Energy: 28.927956223487854 kJ/mol
Temperature: 144.96805923215697 K
Total Energy: -2899492.923938629 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 282 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899518.162776492 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.162776492 kJ/mol
Kinetic Energy: 24.33732033893466 kJ/mol
Temperature: 121.96278469137111 K
Total Energy: -2899493.825456153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 284 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899517.1270699375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.1270699375 kJ/mol
Kinetic Energy: 23.744852483272552 kJ/mol
Temperature: 118.9937220127213 K
Total Energy: -2899493.3822174543 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 286 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899519.997571634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.997571634 kJ/mol
Kinetic Energy: 26.532961137592793 kJ/mol
Temperature: 132.96590509480885 K
Total Energy: -2899493.4646104965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 288 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899523.882116554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.882116554 kJ/mol
Kinetic Energy: 29.691827557981014 kJ/mol
Temperature: 148.7960844133704 K
Total Energy: -2899494.190288996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 290 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899524.487360551 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.487360551 kJ/mol
Kinetic Energy: 30.316390931606293 kJ/mol
Temperature: 151.92598890584298 K
Total Energy: -2899494.1709696194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 292 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899523.17736551 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.17736551 kJ/mol
Kinetic Energy: 29.09700598893687 kJ/mol
Temperature: 145.81522645757255 K
Total Energy: -2899494.080359521 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 294 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899524.805368378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.805368378 kJ/mol
Kinetic Energy: 30.92742633074522 kJ/mol
Temperature: 154.98810000871427 K
Total Energy: -2899493.877942047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 296 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899529.2143045394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2143045394 kJ/mol
Kinetic Energy: 35.19647744297981 kJ/mol
Temperature: 176.38180130314024 K
Total Energy: -2899494.0178270964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 298 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899532.3091958095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3091958095 kJ/mol
Kinetic Energy: 37.4942027926445 kJ/mol
Temperature: 187.89650293003788 K
Total Energy: -2899494.814993017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 300 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899531.9432438263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9432438263 kJ/mol
Kinetic Energy: 37.371981143951416 kJ/mol
Temperature: 187.2840076998078 K
Total Energy: -2899494.5712626823 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 302 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899529.3712313967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3712313967 kJ/mol
Kinetic Energy: 35.322272688150406 kJ/mol
Temperature: 177.01220506938375 K
Total Energy: -2899494.0489587085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 304 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899526.7949839104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7949839104 kJ/mol
Kinetic Energy: 33.57075563073158 kJ/mol
Temperature: 168.23474334466428 K
Total Energy: -2899493.2242282797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 306 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899527.2236844213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2236844213 kJ/mol
Kinetic Energy: 34.526131957769394 kJ/mol
Temperature: 173.02246671153543 K
Total Energy: -2899492.6975524635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 308 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899529.363970418 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.363970418 kJ/mol
Kinetic Energy: 36.30880284309387 kJ/mol
Temperature: 181.95605111337193 K
Total Energy: -2899493.055167575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 310 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899528.707942359 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.707942359 kJ/mol
Kinetic Energy: 36.16802787780762 kJ/mol
Temperature: 181.2505787547871 K
Total Energy: -2899492.5399144813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.23550982669666232 kJ/mol
Step: 312 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899523.870671793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.870671793 kJ/mol
Kinetic Energy: 32.44979405403137 kJ/mol
Temperature: 162.61721464707506 K
Total Energy: -2899491.420877739 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 314 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899520.3400141085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3400141085 kJ/mol
Kinetic Energy: 29.18610017001629 kJ/mol
Temperature: 146.2617084150319 K
Total Energy: -2899491.1539139384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 316 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899520.7604202153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7604202153 kJ/mol
Kinetic Energy: 29.93785997480154 kJ/mol
Temperature: 150.02903850453114 K
Total Energy: -2899490.8225602405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 318 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899522.609399473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.609399473 kJ/mol
Kinetic Energy: 31.169001705944538 kJ/mol
Temperature: 156.1987183126956 K
Total Energy: -2899491.440397767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 320 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899523.5967338234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5967338234 kJ/mol
Kinetic Energy: 31.509747449308634 kJ/mol
Temperature: 157.9063138554116 K
Total Energy: -2899492.086986374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 322 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899522.4846660993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4846660993 kJ/mol
Kinetic Energy: 31.157025396823883 kJ/mol
Temperature: 156.13870085841808 K
Total Energy: -2899491.3276407025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 324 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899519.9787034984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9787034984 kJ/mol
Kinetic Energy: 28.289313852787018 kJ/mol
Temperature: 141.76759998406283 K
Total Energy: -2899491.6893896456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 326 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899519.0700036464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0700036464 kJ/mol
Kinetic Energy: 27.556635081768036 kJ/mol
Temperature: 138.0958915973852 K
Total Energy: -2899491.5133685647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 328 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899522.3289360953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3289360953 kJ/mol
Kinetic Energy: 31.532179176807404 kJ/mol
Temperature: 158.01872705099302 K
Total Energy: -2899490.7967569185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 330 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899526.938414883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.938414883 kJ/mol
Kinetic Energy: 35.89885771274567 kJ/mol
Temperature: 179.90167335231877 K
Total Energy: -2899491.03955717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 332 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899527.239995058 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.239995058 kJ/mol
Kinetic Energy: 35.92789235711098 kJ/mol
Temperature: 180.0471760629706 K
Total Energy: -2899491.312102701 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 334 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899525.1359560816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1359560816 kJ/mol
Kinetic Energy: 33.397927820682526 kJ/mol
Temperature: 167.36864302251942 K
Total Energy: -2899491.738028261 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 336 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899525.2848304627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2848304627 kJ/mol
Kinetic Energy: 33.65018707513809 kJ/mol
Temperature: 168.6328019647983 K
Total Energy: -2899491.6346433875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 338 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899528.011445493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.011445493 kJ/mol
Kinetic Energy: 36.254903269931674 kJ/mol
Temperature: 181.6859415883713 K
Total Energy: -2899491.756542223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 340 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899530.3894309425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3894309425 kJ/mol
Kinetic Energy: 38.72680103778839 kJ/mol
Temperature: 194.07348183691235 K
Total Energy: -2899491.6626299047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 342 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899529.9502881877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9502881877 kJ/mol
Kinetic Energy: 38.941560536623 kJ/mol
Temperature: 195.14971644910543 K
Total Energy: -2899491.008727651 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 344 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899526.2363416255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2363416255 kJ/mol
Kinetic Energy: 36.00801885128021 kJ/mol
Temperature: 180.44871781943107 K
Total Energy: -2899490.228322774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 346 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899521.7244438273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7244438273 kJ/mol
Kinetic Energy: 31.99005153775215 kJ/mol
Temperature: 160.31328484931794 K
Total Energy: -2899489.7343922895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 348 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899521.5136084035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5136084035 kJ/mol
Kinetic Energy: 32.32822507619858 kJ/mol
Temperature: 162.0079901777381 K
Total Energy: -2899489.1853833273 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 350 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899524.442666282 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.442666282 kJ/mol
Kinetic Energy: 34.60303008556366 kJ/mol
Temperature: 173.4078300002101 K
Total Energy: -2899489.8396361964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 352 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899523.766903478 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.766903478 kJ/mol
Kinetic Energy: 33.12167751789093 kJ/mol
Temperature: 165.9842565851023 K
Total Energy: -2899490.6452259603 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 354 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899519.2524594367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2524594367 kJ/mol
Kinetic Energy: 28.78759029507637 kJ/mol
Temperature: 144.2646366997483 K
Total Energy: -2899490.4648691416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 356 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899516.5090913484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.5090913484 kJ/mol
Kinetic Energy: 26.421401128172874 kJ/mol
Temperature: 132.40683905057875 K
Total Energy: -2899490.08769022 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 358 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899517.7726628273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.7726628273 kJ/mol
Kinetic Energy: 28.01215398311615 kJ/mol
Temperature: 140.37865539036906 K
Total Energy: -2899489.760508844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 360 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899521.116070486 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.116070486 kJ/mol
Kinetic Energy: 31.99245449900627 kJ/mol
Temperature: 160.3253269246975 K
Total Energy: -2899489.123615987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 362 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899523.3712173123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3712173123 kJ/mol
Kinetic Energy: 33.42626366019249 kJ/mol
Temperature: 167.5106437787684 K
Total Energy: -2899489.944953652 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 364 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899522.9671526104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9671526104 kJ/mol
Kinetic Energy: 32.715995183214545 kJ/mol
Temperature: 163.95124117715395 K
Total Energy: -2899490.251157427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 366 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899520.5349057703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5349057703 kJ/mol
Kinetic Energy: 30.99044854193926 kJ/mol
Temperature: 155.30392624872707 K
Total Energy: -2899489.5444572284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 368 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899519.901769233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.901769233 kJ/mol
Kinetic Energy: 30.185213819146156 kJ/mol
Temperature: 151.26861472903946 K
Total Energy: -2899489.716555414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 370 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899523.4730667616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4730667616 kJ/mol
Kinetic Energy: 33.184602320194244 kJ/mol
Temperature: 166.299594675253 K
Total Energy: -2899490.2884644414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 372 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899525.91025567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.91025567 kJ/mol
Kinetic Energy: 34.96555137634277 kJ/mol
Temperature: 175.224550391674 K
Total Energy: -2899490.9447042937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 374 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899523.6367266467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6367266467 kJ/mol
Kinetic Energy: 32.51026323437691 kJ/mol
Temperature: 162.9202467607276 K
Total Energy: -2899491.1264634123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 376 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899519.9095855006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9095855006 kJ/mol
Kinetic Energy: 29.34940479695797 kJ/mol
Temperature: 147.08008475135065 K
Total Energy: -2899490.5601807036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 378 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899519.712815992 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.712815992 kJ/mol
Kinetic Energy: 30.403633803129196 kJ/mol
Temperature: 152.36319330662423 K
Total Energy: -2899489.309182189 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 380 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899522.22765787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.22765787 kJ/mol
Kinetic Energy: 32.617077589035034 kJ/mol
Temperature: 163.45553067685682 K
Total Energy: -2899489.610580281 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 382 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899524.9319181233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9319181233 kJ/mol
Kinetic Energy: 35.83182471990585 kJ/mol
Temperature: 179.56574768921848 K
Total Energy: -2899489.1000934034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 384 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899525.7185164825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7185164825 kJ/mol
Kinetic Energy: 36.350043788552284 kJ/mol
Temperature: 182.16272384814158 K
Total Energy: -2899489.368472694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 386 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899523.7382215643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7382215643 kJ/mol
Kinetic Energy: 34.61724251508713 kJ/mol
Temperature: 173.47905343227956 K
Total Energy: -2899489.1209790492 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 388 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899522.1342016333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1342016333 kJ/mol
Kinetic Energy: 32.766397923231125 kJ/mol
Temperature: 164.20382685392062 K
Total Energy: -2899489.36780371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 390 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899524.7781117125 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7781117125 kJ/mol
Kinetic Energy: 35.33185371756554 kJ/mol
Temperature: 177.0602189431959 K
Total Energy: -2899489.446257995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 392 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899528.9809470163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9809470163 kJ/mol
Kinetic Energy: 38.95400632917881 kJ/mol
Temperature: 195.21208664831627 K
Total Energy: -2899490.026940687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 394 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899529.747111204 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.747111204 kJ/mol
Kinetic Energy: 39.39738558232784 kJ/mol
Temperature: 197.4340144380379 K
Total Energy: -2899490.3497256218 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 396 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899527.502527828 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.502527828 kJ/mol
Kinetic Energy: 38.13371857255697 kJ/mol
Temperature: 191.10133913574865 K
Total Energy: -2899489.3688092553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.39337819623346415 kJ/mol
Step: 398 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899525.5877343076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5877343076 kJ/mol
Kinetic Energy: 36.44334542751312 kJ/mol
Temperature: 182.63029084177353 K
Total Energy: -2899489.14438888 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 400 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899526.137856598 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.137856598 kJ/mol
Kinetic Energy: 37.03693436831236 kJ/mol
Temperature: 185.60497166832525 K
Total Energy: -2899489.1009222297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 402 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899528.1953404243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1953404243 kJ/mol
Kinetic Energy: 38.939586475491524 kJ/mol
Temperature: 195.13982374155205 K
Total Energy: -2899489.255753949 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 404 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899529.528751255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.528751255 kJ/mol
Kinetic Energy: 40.21014807932079 kJ/mol
Temperature: 201.50705025486076 K
Total Energy: -2899489.3186031757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 406 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899528.251241129 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.251241129 kJ/mol
Kinetic Energy: 39.34311662026448 kJ/mol
Temperature: 197.16205377665938 K
Total Energy: -2899488.908124509 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 408 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899525.337182713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.337182713 kJ/mol
Kinetic Energy: 36.875714170746505 kJ/mol
Temperature: 184.79704113325445 K
Total Energy: -2899488.4614685425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 410 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899525.0475514014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0475514014 kJ/mol
Kinetic Energy: 36.10589740611613 kJ/mol
Temperature: 180.93922133185998 K
Total Energy: -2899488.9416539953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 412 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899528.090719009 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.090719009 kJ/mol
Kinetic Energy: 37.93488631397486 kJ/mol
Temperature: 190.10492146915968 K
Total Energy: -2899490.155832695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 414 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899529.374203699 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.374203699 kJ/mol
Kinetic Energy: 38.894275933504105 kJ/mol
Temperature: 194.91275684184 K
Total Energy: -2899490.4799277657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 416 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899527.6164646386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6164646386 kJ/mol
Kinetic Energy: 35.72642770782113 kJ/mol
Temperature: 179.0375665701395 K
Total Energy: -2899491.890036931 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 418 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899525.9570697993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9570697993 kJ/mol
Kinetic Energy: 34.26314637064934 kJ/mol
Temperature: 171.70455438215112 K
Total Energy: -2899491.6939234287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 420 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899526.5370590696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5370590696 kJ/mol
Kinetic Energy: 35.080459743738174 kJ/mol
Temperature: 175.8003962233723 K
Total Energy: -2899491.456599326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 422 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899528.677597645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.677597645 kJ/mol
Kinetic Energy: 37.200203984975815 kJ/mol
Temperature: 186.4231725559518 K
Total Energy: -2899491.47739366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 424 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899529.9104918675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9104918675 kJ/mol
Kinetic Energy: 39.01991540193558 kJ/mol
Temperature: 195.54237995661373 K
Total Energy: -2899490.8905764655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 426 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899528.1043921155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1043921155 kJ/mol
Kinetic Energy: 37.47993312776089 kJ/mol
Temperature: 187.8249926716536 K
Total Energy: -2899490.6244589877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 428 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899523.501616372 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.501616372 kJ/mol
Kinetic Energy: 32.88588820397854 kJ/mol
Temperature: 164.80263424851262 K
Total Energy: -2899490.615728168 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 430 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899520.234448211 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.234448211 kJ/mol
Kinetic Energy: 29.812500823289156 kJ/mol
Temperature: 149.4008201554248 K
Total Energy: -2899490.4219473875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 432 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899520.748853667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.748853667 kJ/mol
Kinetic Energy: 30.291657831519842 kJ/mol
Temperature: 151.80204273105528 K
Total Energy: -2899490.4571958357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 434 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899521.1626488348 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1626488348 kJ/mol
Kinetic Energy: 30.55288478732109 kJ/mol
Temperature: 153.1111419466744 K
Total Energy: -2899490.6097640474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 436 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899518.053588297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.053588297 kJ/mol
Kinetic Energy: 28.48027339577675 kJ/mol
Temperature: 142.72456473211523 K
Total Energy: -2899489.5733149014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.821190732344532 kJ/mol
Step: 438 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899513.8733312218 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.8733312218 kJ/mol
Kinetic Energy: 25.69795323908329 kJ/mol
Temperature: 128.78138982676654 K
Total Energy: -2899488.1753779827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 440 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899512.5639778497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.5639778497 kJ/mol
Kinetic Energy: 24.166020452976227 kJ/mol
Temperature: 121.10434132875565 K
Total Energy: -2899488.3979573967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 442 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899515.146530381 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.146530381 kJ/mol
Kinetic Energy: 27.094561457633972 kJ/mol
Temperature: 135.7802798066464 K
Total Energy: -2899488.0519689233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 444 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899520.008236723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.008236723 kJ/mol
Kinetic Energy: 32.866611778736115 kJ/mol
Temperature: 164.70603337098296 K
Total Energy: -2899487.1416249443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 446 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899523.846860624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.846860624 kJ/mol
Kinetic Energy: 36.1239263638854 kJ/mol
Temperature: 181.02957071560485 K
Total Energy: -2899487.72293426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 448 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899524.5677113608 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5677113608 kJ/mol
Kinetic Energy: 37.22345130890608 kJ/mol
Temperature: 186.53967298918238 K
Total Energy: -2899487.344260052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 450 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899523.8670312935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8670312935 kJ/mol
Kinetic Energy: 35.81214186549187 kJ/mol
Temperature: 179.46711005362127 K
Total Energy: -2899488.054889428 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 452 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899526.126817712 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.126817712 kJ/mol
Kinetic Energy: 38.05261040851474 kJ/mol
Temperature: 190.69487788980902 K
Total Energy: -2899488.0742073036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 454 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899530.451988535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.451988535 kJ/mol
Kinetic Energy: 43.055456072092056 kJ/mol
Temperature: 215.76587913454793 K
Total Energy: -2899487.396532463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 456 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899531.4346017563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4346017563 kJ/mol
Kinetic Energy: 44.2154556363821 kJ/mol
Temperature: 221.57904077811875 K
Total Energy: -2899487.21914612 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 458 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899528.9155959077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9155959077 kJ/mol
Kinetic Energy: 42.4149404168129 kJ/mol
Temperature: 212.55603220529127 K
Total Energy: -2899486.500655491 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.031351206774832795 kJ/mol
Step: 460 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899526.1504862877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1504862877 kJ/mol
Kinetic Energy: 39.245774164795876 kJ/mol
Temperature: 196.67423684479058 K
Total Energy: -2899486.904712123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 462 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899525.887871075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.887871075 kJ/mol
Kinetic Energy: 39.58476400375366 kJ/mol
Temperature: 198.37303293924924 K
Total Energy: -2899486.303107071 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 464 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899527.753680523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.753680523 kJ/mol
Kinetic Energy: 41.744500145316124 kJ/mol
Temperature: 209.19622260660788 K
Total Energy: -2899486.0091803777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 466 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899529.6279281024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6279281024 kJ/mol
Kinetic Energy: 44.089835815131664 kJ/mol
Temperature: 220.9495161222089 K
Total Energy: -2899485.5380922873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 468 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899528.0650299885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0650299885 kJ/mol
Kinetic Energy: 43.268762804567814 kJ/mol
Temperature: 216.8348334287699 K
Total Energy: -2899484.796267184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 470 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899523.4145438964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4145438964 kJ/mol
Kinetic Energy: 38.26894950680435 kJ/mol
Temperature: 191.77902842477198 K
Total Energy: -2899485.1455943896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 472 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899520.3312812294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3312812294 kJ/mol
Kinetic Energy: 35.1757358557079 kJ/mol
Temperature: 176.2778579886187 K
Total Energy: -2899485.1555453734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 474 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899521.187159006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.187159006 kJ/mol
Kinetic Energy: 35.786834402009845 kJ/mol
Temperature: 179.3402855439071 K
Total Energy: -2899485.400324604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 476 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899521.3753121328 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3753121328 kJ/mol
Kinetic Energy: 36.66487711458467 kJ/mol
Temperature: 183.740463246802 K
Total Energy: -2899484.710435018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 478 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899518.5563727147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.5563727147 kJ/mol
Kinetic Energy: 33.94103302620351 kJ/mol
Temperature: 170.09033227685163 K
Total Energy: -2899484.6153396885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 480 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899515.2103091115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.2103091115 kJ/mol
Kinetic Energy: 29.812599010765553 kJ/mol
Temperature: 149.40131220705072 K
Total Energy: -2899485.3977101007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 482 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899514.929135462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.929135462 kJ/mol
Kinetic Energy: 29.32218223810196 kJ/mol
Temperature: 146.94366303202142 K
Total Energy: -2899485.6069532237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 484 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899518.4348681066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4348681066 kJ/mol
Kinetic Energy: 32.953343987464905 kJ/mol
Temperature: 165.1406786627275 K
Total Energy: -2899485.481524119 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 486 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899523.97021415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.97021415 kJ/mol
Kinetic Energy: 38.47864434123039 kJ/mol
Temperature: 192.82988224046844 K
Total Energy: -2899485.4915698087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 488 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899528.0968381786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0968381786 kJ/mol
Kinetic Energy: 42.77438938617706 kJ/mol
Temperature: 214.35735612458748 K
Total Energy: -2899485.3224487924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 490 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899528.4687435427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4687435427 kJ/mol
Kinetic Energy: 43.09149608016014 kJ/mol
Temperature: 215.94648816146906 K
Total Energy: -2899485.3772474625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 492 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899528.0149580156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0149580156 kJ/mol
Kinetic Energy: 42.67541229724884 kJ/mol
Temperature: 213.86134747539288 K
Total Energy: -2899485.3395457184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 494 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899530.638212841 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.638212841 kJ/mol
Kinetic Energy: 45.39376538991928 kJ/mol
Temperature: 227.4839611542742 K
Total Energy: -2899485.244447451 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 496 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899533.5371235493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5371235493 kJ/mol
Kinetic Energy: 48.79571354389191 kJ/mol
Temperature: 244.53230766308843 K
Total Energy: -2899484.7414100054 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 498 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899542.2853770484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.2853770484 kJ/mol
Kinetic Energy: 42.331648886203766 kJ/mol
Temperature: 212.13862934939655 K
Total Energy: -2899499.953728162 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 500 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899537.223281793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.223281793 kJ/mol
Kinetic Energy: 37.59524914622307 kJ/mol
Temperature: 188.4028813847618 K
Total Energy: -2899499.6280326466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 502 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899533.959752733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.959752733 kJ/mol
Kinetic Energy: 34.765692964196205 kJ/mol
Temperature: 174.222990312342 K
Total Energy: -2899499.1940597687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 504 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899534.549332906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.549332906 kJ/mol
Kinetic Energy: 35.55966893583536 kJ/mol
Temperature: 178.20188031052442 K
Total Energy: -2899498.98966397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 506 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899534.3789055226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3789055226 kJ/mol
Kinetic Energy: 34.79096330329776 kJ/mol
Temperature: 174.34962877886167 K
Total Energy: -2899499.5879422193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 508 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899530.4080524924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4080524924 kJ/mol
Kinetic Energy: 30.70474226400256 kJ/mol
Temperature: 153.87215262797966 K
Total Energy: -2899499.7033102284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 510 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899524.5497833956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5497833956 kJ/mol
Kinetic Energy: 24.37728020362556 kJ/mol
Temperature: 122.16303748443624 K
Total Energy: -2899500.172503192 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 512 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899520.925104898 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.925104898 kJ/mol
Kinetic Energy: 21.430665587075055 kJ/mol
Temperature: 107.39652584544257 K
Total Energy: -2899499.494439311 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 514 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899521.8444803613 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8444803613 kJ/mol
Kinetic Energy: 22.669550716876984 kJ/mol
Temperature: 113.60501051997137 K
Total Energy: -2899499.1749296444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 516 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899524.9430190953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9430190953 kJ/mol
Kinetic Energy: 25.542751669883728 kJ/mol
Temperature: 128.00362073368495 K
Total Energy: -2899499.4002674255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 518 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899525.686203496 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.686203496 kJ/mol
Kinetic Energy: 25.535809442400932 kJ/mol
Temperature: 127.96883081499337 K
Total Energy: -2899500.1503940537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 520 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899523.161657625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.161657625 kJ/mol
Kinetic Energy: 23.006817549467087 kJ/mol
Temperature: 115.2951720296969 K
Total Energy: -2899500.1548400754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 522 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899521.95399528 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.95399528 kJ/mol
Kinetic Energy: 21.164919331669807 kJ/mol
Temperature: 106.06477884621862 K
Total Energy: -2899500.7890759483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 524 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899525.0277368347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0277368347 kJ/mol
Kinetic Energy: 23.98219035193324 kJ/mol
Temperature: 120.18310469624807 K
Total Energy: -2899501.045546483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 526 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899529.2249220125 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2249220125 kJ/mol
Kinetic Energy: 28.03229182958603 kJ/mol
Temperature: 140.4795731495533 K
Total Energy: -2899501.192630183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 528 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899530.3876437205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3876437205 kJ/mol
Kinetic Energy: 28.93192857503891 kJ/mol
Temperature: 144.98796606866125 K
Total Energy: -2899501.4557151455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 530 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899528.615739412 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.615739412 kJ/mol
Kinetic Energy: 26.642932087183 kJ/mol
Temperature: 133.51700780703797 K
Total Energy: -2899501.972807325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 532 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899526.926576813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.926576813 kJ/mol
Kinetic Energy: 25.565854266285896 kJ/mol
Temperature: 128.11939588688873 K
Total Energy: -2899501.360722547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 534 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899527.795263648 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.795263648 kJ/mol
Kinetic Energy: 25.696805760264397 kJ/mol
Temperature: 128.77563941093695 K
Total Energy: -2899502.098457888 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 536 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899530.61303695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.61303695 kJ/mol
Kinetic Energy: 28.431322276592255 kJ/mol
Temperature: 142.4792536326862 K
Total Energy: -2899502.1817146735 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 538 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899531.969519262 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.969519262 kJ/mol
Kinetic Energy: 29.540006890892982 kJ/mol
Temperature: 148.03525819775226 K
Total Energy: -2899502.4295123713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 540 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899529.6385875707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6385875707 kJ/mol
Kinetic Energy: 27.576041385531425 kJ/mol
Temperature: 138.1931433413976 K
Total Energy: -2899502.062546185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 542 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899526.2572428696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2572428696 kJ/mol
Kinetic Energy: 23.52300950884819 kJ/mol
Temperature: 117.88198963840041 K
Total Energy: -2899502.7342333607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 544 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899526.324005752 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.324005752 kJ/mol
Kinetic Energy: 23.625491455197334 kJ/mol
Temperature: 118.395562348266 K
Total Energy: -2899502.6985142967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 546 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899529.265765891 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.265765891 kJ/mol
Kinetic Energy: 26.092029590159655 kJ/mol
Temperature: 130.75624361054147 K
Total Energy: -2899503.173736301 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 548 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899530.9278391018 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9278391018 kJ/mol
Kinetic Energy: 27.850960165262222 kJ/mol
Temperature: 139.57085705321822 K
Total Energy: -2899503.0768789365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 550 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899529.9084202494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9084202494 kJ/mol
Kinetic Energy: 26.936256736516953 kJ/mol
Temperature: 134.98695973901616 K
Total Energy: -2899502.972163513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 552 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899528.452143174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.452143174 kJ/mol
Kinetic Energy: 25.054878026247025 kJ/mol
Temperature: 125.5587160635407 K
Total Energy: -2899503.397265148 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 554 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899529.403749557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.403749557 kJ/mol
Kinetic Energy: 25.907514348626137 kJ/mol
Temperature: 129.83157350052008 K
Total Energy: -2899503.4962352086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 556 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899533.422908483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.422908483 kJ/mol
Kinetic Energy: 30.07603807374835 kJ/mol
Temperature: 150.7214970618503 K
Total Energy: -2899503.3468704093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 558 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899537.499265894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.499265894 kJ/mol
Kinetic Energy: 35.211088337004185 kJ/mol
Temperature: 176.45502157953987 K
Total Energy: -2899502.288177557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 560 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899537.912176261 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.912176261 kJ/mol
Kinetic Energy: 36.29324109852314 kJ/mol
Temperature: 181.87806579386796 K
Total Energy: -2899501.6189351627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 562 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899535.7358711706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7358711706 kJ/mol
Kinetic Energy: 34.904894948005676 kJ/mol
Temperature: 174.9205799131497 K
Total Energy: -2899500.8309762226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 564 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899535.446832619 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.446832619 kJ/mol
Kinetic Energy: 33.98666214942932 kJ/mol
Temperature: 170.3189956980559 K
Total Energy: -2899501.4601704697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 566 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899537.7776618097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.7776618097 kJ/mol
Kinetic Energy: 37.31198641657829 kJ/mol
Temperature: 186.9833532351698 K
Total Energy: -2899500.465675393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 568 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899539.014663522 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.014663522 kJ/mol
Kinetic Energy: 39.17415627837181 kJ/mol
Temperature: 196.3153346838154 K
Total Energy: -2899499.8405072438 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 570 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899536.4741945267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4741945267 kJ/mol
Kinetic Energy: 35.666427314281464 kJ/mol
Temperature: 178.7368837103684 K
Total Energy: -2899500.8077672124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 572 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899532.0551023795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0551023795 kJ/mol
Kinetic Energy: 31.708535701036453 kJ/mol
Temperature: 158.90251098833374 K
Total Energy: -2899500.3465666785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 574 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899529.233123902 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.233123902 kJ/mol
Kinetic Energy: 29.303164407610893 kJ/mol
Temperature: 146.84835806281458 K
Total Energy: -2899499.9299594946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 576 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899529.654032137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.654032137 kJ/mol
Kinetic Energy: 29.25692031532526 kJ/mol
Temperature: 146.61661281756432 K
Total Energy: -2899500.3971118215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 578 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899531.1317418874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1317418874 kJ/mol
Kinetic Energy: 30.395993560552597 kJ/mol
Temperature: 152.32490539129984 K
Total Energy: -2899500.735748327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 580 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899530.206130146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.206130146 kJ/mol
Kinetic Energy: 29.796075463294983 kJ/mol
Temperature: 149.3185069583863 K
Total Energy: -2899500.4100546828 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 582 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899526.563336523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.563336523 kJ/mol
Kinetic Energy: 25.83137085288763 kJ/mol
Temperature: 129.4499919357844 K
Total Energy: -2899500.73196567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.4377893955626781 kJ/mol
Step: 584 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899524.344999761 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.344999761 kJ/mol
Kinetic Energy: 23.87038652598858 kJ/mol
Temperature: 119.6228168025334 K
Total Energy: -2899500.474613235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 586 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899526.0562902675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0562902675 kJ/mol
Kinetic Energy: 25.57284613698721 kJ/mol
Temperature: 128.15443458503043 K
Total Energy: -2899500.4834441305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 588 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899529.0678150756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0678150756 kJ/mol
Kinetic Energy: 27.786316473037004 kJ/mol
Temperature: 139.24690500727723 K
Total Energy: -2899501.2814986026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 590 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899529.5399589534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5399589534 kJ/mol
Kinetic Energy: 27.90823259949684 kJ/mol
Temperature: 139.85786915923603 K
Total Energy: -2899501.631726354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 592 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899527.655573427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.655573427 kJ/mol
Kinetic Energy: 25.903012305498123 kJ/mol
Temperature: 129.8090121951238 K
Total Energy: -2899501.7525611217 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 594 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899526.414420342 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.414420342 kJ/mol
Kinetic Energy: 24.820177160203457 kJ/mol
Temperature: 124.38254831813957 K
Total Energy: -2899501.594243182 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 596 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899528.498925112 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.498925112 kJ/mol
Kinetic Energy: 27.09920447692275 kJ/mol
Temperature: 135.80354759266183 K
Total Energy: -2899501.3997206353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 598 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899532.8607572606 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8607572606 kJ/mol
Kinetic Energy: 31.44426042586565 kJ/mol
Temperature: 157.5781355831522 K
Total Energy: -2899501.4164968347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 600 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899535.552559187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.552559187 kJ/mol
Kinetic Energy: 34.26021507382393 kJ/mol
Temperature: 171.68986463329608 K
Total Energy: -2899501.2923441133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 602 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899534.022024848 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.022024848 kJ/mol
Kinetic Energy: 32.408130154013634 kJ/mol
Temperature: 162.4084223397668 K
Total Energy: -2899501.613894694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 604 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899531.307240729 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.307240729 kJ/mol
Kinetic Energy: 30.123198778368533 kJ/mol
Temperature: 150.9578357706063 K
Total Energy: -2899501.184041951 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 606 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899531.6308821365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6308821365 kJ/mol
Kinetic Energy: 30.291075229644775 kJ/mol
Temperature: 151.79912311024 K
Total Energy: -2899501.339806907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 608 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899534.3103459133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3103459133 kJ/mol
Kinetic Energy: 33.08433920145035 kJ/mol
Temperature: 165.79714128295063 K
Total Energy: -2899501.226006712 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 610 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899535.000498326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.000498326 kJ/mol
Kinetic Energy: 34.14248299598694 kJ/mol
Temperature: 171.0998682055657 K
Total Energy: -2899500.85801533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 612 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899532.236888031 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.236888031 kJ/mol
Kinetic Energy: 32.36763350665569 kJ/mol
Temperature: 162.2054795418887 K
Total Energy: -2899499.8692545244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 614 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899528.973735867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.973735867 kJ/mol
Kinetic Energy: 29.34203345514834 kJ/mol
Temperature: 147.0431443913811 K
Total Energy: -2899499.631702412 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 616 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899528.7661116896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7661116896 kJ/mol
Kinetic Energy: 28.817646950483322 kJ/mol
Temperature: 144.4152610635192 K
Total Energy: -2899499.948464739 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 618 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899531.965834331 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.965834331 kJ/mol
Kinetic Energy: 31.968445420265198 kJ/mol
Temperature: 160.2050090729227 K
Total Energy: -2899499.9973889105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 620 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899535.2774906103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2774906103 kJ/mol
Kinetic Energy: 35.339391738176346 kJ/mol
Temperature: 177.0979945886635 K
Total Energy: -2899499.938098872 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 622 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899535.4092693855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4092693855 kJ/mol
Kinetic Energy: 35.51067528128624 kJ/mol
Temperature: 177.95635605157557 K
Total Energy: -2899499.898594104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 624 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899533.183730648 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.183730648 kJ/mol
Kinetic Energy: 34.12001886963844 kJ/mol
Temperature: 170.98729264806943 K
Total Energy: -2899499.0637117783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 626 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899533.2043564264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2043564264 kJ/mol
Kinetic Energy: 34.48324653506279 kJ/mol
Temperature: 172.8075529287885 K
Total Energy: -2899498.7211098913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 628 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899536.5020067617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5020067617 kJ/mol
Kinetic Energy: 37.118330240249634 kJ/mol
Temperature: 186.01287471868577 K
Total Energy: -2899499.3836765215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 630 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899539.013223031 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.013223031 kJ/mol
Kinetic Energy: 39.54680651426315 kJ/mol
Temperature: 198.1828147453937 K
Total Energy: -2899499.466416517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 632 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899537.333735454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.333735454 kJ/mol
Kinetic Energy: 38.15995001792908 kJ/mol
Temperature: 191.2327940403769 K
Total Energy: -2899499.173785436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 634 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899533.188643824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.188643824 kJ/mol
Kinetic Energy: 33.93619477748871 kJ/mol
Temperature: 170.0660861282178 K
Total Energy: -2899499.2524490464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 636 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899530.7467249366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7467249366 kJ/mol
Kinetic Energy: 31.43860936164856 kJ/mol
Temperature: 157.5498161330736 K
Total Energy: -2899499.308115575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 638 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899531.7024872336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7024872336 kJ/mol
Kinetic Energy: 32.67269083857536 kJ/mol
Temperature: 163.7342280307649 K
Total Energy: -2899499.029796395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 640 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899533.899271934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.899271934 kJ/mol
Kinetic Energy: 34.68932494521141 kJ/mol
Temperature: 173.84028358345665 K
Total Energy: -2899499.2099469886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.8626264273965925 kJ/mol
Step: 642 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899533.4282850246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4282850246 kJ/mol
Kinetic Energy: 33.19557458162308 kJ/mol
Temperature: 166.35458049701094 K
Total Energy: -2899500.232710443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 644 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899529.5697793006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5697793006 kJ/mol
Kinetic Energy: 28.471833556890488 kJ/mol
Temperature: 142.68226976132223 K
Total Energy: -2899501.0979457437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 646 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899526.5206368836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5206368836 kJ/mol
Kinetic Energy: 25.518572479486465 kJ/mol
Temperature: 127.88245039318056 K
Total Energy: -2899501.002064404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 648 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899527.1520365463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1520365463 kJ/mol
Kinetic Energy: 26.260843858122826 kJ/mol
Temperature: 131.60223067607248 K
Total Energy: -2899500.891192688 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 650 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899528.7169297542 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7169297542 kJ/mol
Kinetic Energy: 28.697688952088356 kJ/mol
Temperature: 143.81410977297028 K
Total Energy: -2899500.019240802 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 652 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899527.471355329 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.471355329 kJ/mol
Kinetic Energy: 26.698305070400238 kJ/mol
Temperature: 133.79450110275792 K
Total Energy: -2899500.7730502584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 654 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899523.914524022 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.914524022 kJ/mol
Kinetic Energy: 22.867778658866882 kJ/mol
Temperature: 114.59839974573795 K
Total Energy: -2899501.046745363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 656 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899521.600722399 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.600722399 kJ/mol
Kinetic Energy: 21.159247241914272 kJ/mol
Temperature: 106.03635402984729 K
Total Energy: -2899500.441475157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 658 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899522.7081841817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7081841817 kJ/mol
Kinetic Energy: 21.647022131830454 kJ/mol
Temperature: 108.48076381071918 K
Total Energy: -2899501.06116205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 660 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899526.0588250696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0588250696 kJ/mol
Kinetic Energy: 24.308683559298515 kJ/mol
Temperature: 121.8192758193845 K
Total Energy: -2899501.7501415103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 662 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899528.6332876007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6332876007 kJ/mol
Kinetic Energy: 26.808839708566666 kJ/mol
Temperature: 134.34842865467758 K
Total Energy: -2899501.824447892 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 664 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899528.7212462085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7212462085 kJ/mol
Kinetic Energy: 26.466196909546852 kJ/mol
Temperature: 132.63132630565488 K
Total Energy: -2899502.255049299 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 666 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899528.7846440007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7846440007 kJ/mol
Kinetic Energy: 26.266980446875095 kJ/mol
Temperature: 131.63298325862098 K
Total Energy: -2899502.517663554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 668 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899532.044469023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.044469023 kJ/mol
Kinetic Energy: 30.04522141814232 kJ/mol
Temperature: 150.5670640725054 K
Total Energy: -2899501.999247605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 670 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899537.3141958388 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3141958388 kJ/mol
Kinetic Energy: 35.18296217918396 kJ/mol
Temperature: 176.31407161123397 K
Total Energy: -2899502.1312336596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 672 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899540.076281814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.076281814 kJ/mol
Kinetic Energy: 38.788846135139465 kJ/mol
Temperature: 194.38441141929854 K
Total Energy: -2899501.2874356788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 674 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899539.2687106943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.2687106943 kJ/mol
Kinetic Energy: 38.21886247396469 kJ/mol
Temperature: 191.52802486657498 K
Total Energy: -2899501.0498482203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 676 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899537.684289749 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.684289749 kJ/mol
Kinetic Energy: 36.48620203137398 kJ/mol
Temperature: 182.8450602032518 K
Total Energy: -2899501.1980877174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 678 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899537.9726930936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.9726930936 kJ/mol
Kinetic Energy: 37.45922604203224 kJ/mol
Temperature: 187.72122225637628 K
Total Energy: -2899500.5134670516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 680 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899540.019586877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.019586877 kJ/mol
Kinetic Energy: 39.02620604634285 kJ/mol
Temperature: 195.57390456568035 K
Total Energy: -2899500.9933808306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 682 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899541.2727183853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.2727183853 kJ/mol
Kinetic Energy: 39.178684175014496 kJ/mol
Temperature: 196.33802555017397 K
Total Energy: -2899502.0940342103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.12204675604250774 kJ/mol
Step: 684 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899539.5601270907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5601270907 kJ/mol
Kinetic Energy: 37.4479853361845 kJ/mol
Temperature: 187.6648911661825 K
Total Energy: -2899502.1121417545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 686 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899536.0785324746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0785324746 kJ/mol
Kinetic Energy: 33.73776304721832 kJ/mol
Temperature: 169.0716756484335 K
Total Energy: -2899502.3407694274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 688 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899534.385142323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.385142323 kJ/mol
Kinetic Energy: 31.984094001352787 kJ/mol
Temperature: 160.28342956044276 K
Total Energy: -2899502.4010483217 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 690 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899535.284510524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.284510524 kJ/mol
Kinetic Energy: 33.919557482004166 kJ/mol
Temperature: 169.98271084865664 K
Total Energy: -2899501.364953042 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 692 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899536.068453664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.068453664 kJ/mol
Kinetic Energy: 35.538397282361984 kJ/mol
Temperature: 178.0952806497371 K
Total Energy: -2899500.5300563816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 694 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899534.5845191837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5845191837 kJ/mol
Kinetic Energy: 33.72315548360348 kJ/mol
Temperature: 168.99847206187545 K
Total Energy: -2899500.8613637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 696 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899543.450344309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.450344309 kJ/mol
Kinetic Energy: 47.372027069330215 kJ/mol
Temperature: 237.39771911567132 K
Total Energy: -2899496.07831724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 698 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899539.6738634906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.6738634906 kJ/mol
Kinetic Energy: 39.77567619085312 kJ/mol
Temperature: 199.3297603704496 K
Total Energy: -2899499.8981872997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 700 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899531.837639102 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.837639102 kJ/mol
Kinetic Energy: 31.897121965885162 kJ/mol
Temperature: 159.84758241341981 K
Total Energy: -2899499.940517136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 702 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899526.221707059 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.221707059 kJ/mol
Kinetic Energy: 26.906892865896225 kJ/mol
Temperature: 134.83980716098594 K
Total Energy: -2899499.314814193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 704 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899524.385076249 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.385076249 kJ/mol
Kinetic Energy: 25.509576961398125 kJ/mol
Temperature: 127.83737072045915 K
Total Energy: -2899498.8754992876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 706 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899523.493399919 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.493399919 kJ/mol
Kinetic Energy: 24.35175548493862 kJ/mol
Temperature: 122.03512423325787 K
Total Energy: -2899499.141644434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 708 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899521.0479727867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0479727867 kJ/mol
Kinetic Energy: 21.502093568444252 kJ/mol
Temperature: 107.75447632607678 K
Total Energy: -2899499.5458792183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 710 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899517.765298208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.765298208 kJ/mol
Kinetic Energy: 18.21650357544422 kJ/mol
Temperature: 91.28924106928815 K
Total Energy: -2899499.548794633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 712 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899517.587097626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.587097626 kJ/mol
Kinetic Energy: 17.300755858421326 kJ/mol
Temperature: 86.70011046298217 K
Total Energy: -2899500.2863417678 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 714 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899522.6673293263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6673293263 kJ/mol
Kinetic Energy: 23.05583304166794 kJ/mol
Temperature: 115.54080572472084 K
Total Energy: -2899499.6114962846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 716 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899529.081950233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.081950233 kJ/mol
Kinetic Energy: 30.34940454363823 kJ/mol
Temperature: 152.09143160865747 K
Total Energy: -2899498.732545689 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 718 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899530.974560107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.974560107 kJ/mol
Kinetic Energy: 31.99750417470932 kJ/mol
Temperature: 160.3506326075728 K
Total Energy: -2899498.9770559324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 720 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899528.2536763404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2536763404 kJ/mol
Kinetic Energy: 29.687426835298538 kJ/mol
Temperature: 148.7740308599991 K
Total Energy: -2899498.566249505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 722 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899525.8056501197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8056501197 kJ/mol
Kinetic Energy: 27.09313890337944 kJ/mol
Temperature: 135.7731508920477 K
Total Energy: -2899498.7125112163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 724 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899525.9489481435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9489481435 kJ/mol
Kinetic Energy: 27.242152720689774 kJ/mol
Temperature: 136.51991100629022 K
Total Energy: -2899498.706795423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 726 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899526.779902197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.779902197 kJ/mol
Kinetic Energy: 27.961025029420853 kJ/mol
Temperature: 140.1224304040439 K
Total Energy: -2899498.8188771675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 728 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899525.6677232906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6677232906 kJ/mol
Kinetic Energy: 26.246638119220734 kJ/mol
Temperature: 131.53104077303595 K
Total Energy: -2899499.4210851714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 730 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899522.6474303817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6474303817 kJ/mol
Kinetic Energy: 23.54520034790039 kJ/mol
Temperature: 117.99319565811633 K
Total Energy: -2899499.102230034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 732 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899521.0315821003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0315821003 kJ/mol
Kinetic Energy: 21.982895895838737 kJ/mol
Temperature: 110.16394416881673 K
Total Energy: -2899499.0486862045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 734 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899524.3978690696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3978690696 kJ/mol
Kinetic Energy: 25.47213301807642 kJ/mol
Temperature: 127.64972608523465 K
Total Energy: -2899498.9257360515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 736 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899530.952947269 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.952947269 kJ/mol
Kinetic Energy: 32.248174108564854 kJ/mol
Temperature: 161.6068269110399 K
Total Energy: -2899498.7047731606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 738 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899534.5815801206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5815801206 kJ/mol
Kinetic Energy: 35.392409794032574 kJ/mol
Temperature: 177.36368652356416 K
Total Energy: -2899499.1891703266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 740 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899533.2278361674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2278361674 kJ/mol
Kinetic Energy: 34.294800378382206 kJ/mol
Temperature: 171.86318363450832 K
Total Energy: -2899498.933035789 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 742 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899530.9026450953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9026450953 kJ/mol
Kinetic Energy: 32.24764499813318 kJ/mol
Temperature: 161.60417535446925 K
Total Energy: -2899498.655000097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 744 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899531.037110582 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.037110582 kJ/mol
Kinetic Energy: 32.10381492599845 kJ/mol
Temperature: 160.8833927919022 K
Total Energy: -2899498.933295656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 746 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899532.337342793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.337342793 kJ/mol
Kinetic Energy: 33.22898280620575 kJ/mol
Temperature: 166.52200074069236 K
Total Energy: -2899499.108359987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 748 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899532.0376806273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0376806273 kJ/mol
Kinetic Energy: 33.37764711678028 kJ/mol
Temperature: 167.26700935500912 K
Total Energy: -2899498.6600335105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 750 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899528.635715936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.635715936 kJ/mol
Kinetic Energy: 30.180740028619766 kJ/mol
Temperature: 151.2461950072654 K
Total Energy: -2899498.454975907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 752 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899524.473806102 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.473806102 kJ/mol
Kinetic Energy: 25.511415004730225 kJ/mol
Temperature: 127.84658179546841 K
Total Energy: -2899498.962391097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 754 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899523.756741251 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.756741251 kJ/mol
Kinetic Energy: 24.662554755806923 kJ/mol
Temperature: 123.5926475771284 K
Total Energy: -2899499.094186495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 756 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899527.1358096665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1358096665 kJ/mol
Kinetic Energy: 27.349982634186745 kJ/mol
Temperature: 137.06028424130415 K
Total Energy: -2899499.7858270323 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 758 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899530.10315203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.10315203 kJ/mol
Kinetic Energy: 30.147986501455307 kJ/mol
Temperature: 151.08205568026435 K
Total Energy: -2899499.9551655287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 760 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899528.9994683205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9994683205 kJ/mol
Kinetic Energy: 29.387854158878326 kJ/mol
Temperature: 147.27276788918613 K
Total Energy: -2899499.6116141616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 762 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899526.355349435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.355349435 kJ/mol
Kinetic Energy: 26.754829183220863 kJ/mol
Temperature: 134.07776310965946 K
Total Energy: -2899499.600520252 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 764 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899525.7393265306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7393265306 kJ/mol
Kinetic Energy: 26.175671249628067 kJ/mol
Temperature: 131.1754010840393 K
Total Energy: -2899499.563655281 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 766 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899527.2418101095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2418101095 kJ/mol
Kinetic Energy: 27.235186085104942 kJ/mol
Temperature: 136.4849987701022 K
Total Energy: -2899500.0066240244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 768 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899528.238622835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.238622835 kJ/mol
Kinetic Energy: 28.282666116952896 kJ/mol
Temperature: 141.73428586554317 K
Total Energy: -2899499.955956718 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 770 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899527.2260867897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2260867897 kJ/mol
Kinetic Energy: 27.89165383949876 kJ/mol
Temperature: 139.7747872213753 K
Total Energy: -2899499.3344329502 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 772 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899524.717304159 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.717304159 kJ/mol
Kinetic Energy: 25.42229515314102 kJ/mol
Temperature: 127.39997119414792 K
Total Energy: -2899499.295009006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 774 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899523.8538863957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8538863957 kJ/mol
Kinetic Energy: 25.160320293158293 kJ/mol
Temperature: 126.08712397030995 K
Total Energy: -2899498.6935661025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 776 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899527.391732729 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.391732729 kJ/mol
Kinetic Energy: 29.15987801551819 kJ/mol
Temperature: 146.1303000702077 K
Total Energy: -2899498.2318547135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 778 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899532.474640055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.474640055 kJ/mol
Kinetic Energy: 34.62310342490673 kJ/mol
Temperature: 173.50842449172524 K
Total Energy: -2899497.85153663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 780 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899533.9234577003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9234577003 kJ/mol
Kinetic Energy: 36.3045851290226 kJ/mol
Temperature: 181.93491467986155 K
Total Energy: -2899497.6188725713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 782 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899531.6602185927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6602185927 kJ/mol
Kinetic Energy: 34.775069922208786 kJ/mol
Temperature: 174.26998151331327 K
Total Energy: -2899496.8851486705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 784 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899529.4742670376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4742670376 kJ/mol
Kinetic Energy: 33.18004813790321 kJ/mol
Temperature: 166.27677208235983 K
Total Energy: -2899496.2942188997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 786 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899529.087283679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.087283679 kJ/mol
Kinetic Energy: 32.39687515795231 kJ/mol
Temperature: 162.35201963633796 K
Total Energy: -2899496.690408521 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 788 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899529.0874168915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0874168915 kJ/mol
Kinetic Energy: 32.49357062578201 kJ/mol
Temperature: 162.8365942879145 K
Total Energy: -2899496.5938462657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 790 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899527.5811907356 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5811907356 kJ/mol
Kinetic Energy: 30.641080603003502 kJ/mol
Temperature: 153.5531218823843 K
Total Energy: -2899496.9401101326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 792 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899523.867624526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.867624526 kJ/mol
Kinetic Energy: 27.164215989410877 kJ/mol
Temperature: 136.12934291398835 K
Total Energy: -2899496.7034085365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 794 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899520.3064041426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3064041426 kJ/mol
Kinetic Energy: 23.670157618820667 kJ/mol
Temperature: 118.61940004367024 K
Total Energy: -2899496.636246524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 796 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899520.777926509 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.777926509 kJ/mol
Kinetic Energy: 24.187395595014095 kJ/mol
Temperature: 121.21145960676678 K
Total Energy: -2899496.590530914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 798 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899525.565601711 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.565601711 kJ/mol
Kinetic Energy: 29.057249754667282 kJ/mol
Temperature: 145.6159941274378 K
Total Energy: -2899496.5083519565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 800 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899529.8690166054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8690166054 kJ/mol
Kinetic Energy: 33.49865880608559 kJ/mol
Temperature: 167.87344105752777 K
Total Energy: -2899496.3703577993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 802 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899529.9364976212 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9364976212 kJ/mol
Kinetic Energy: 34.15891498327255 kJ/mol
Temperature: 171.18221461426876 K
Total Energy: -2899495.777582638 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 804 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899528.381144239 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.381144239 kJ/mol
Kinetic Energy: 31.817367032170296 kJ/mol
Temperature: 159.44790267574632 K
Total Energy: -2899496.563777207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 806 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899528.065069852 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.065069852 kJ/mol
Kinetic Energy: 31.202627569437027 kJ/mol
Temperature: 156.36722922072008 K
Total Energy: -2899496.8624422825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 808 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899528.818687903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.818687903 kJ/mol
Kinetic Energy: 31.972779899835587 kJ/mol
Temperature: 160.22673065899832 K
Total Energy: -2899496.8459080034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 810 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899528.7123047193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7123047193 kJ/mol
Kinetic Energy: 31.74516472220421 kJ/mol
Temperature: 159.08607176494857 K
Total Energy: -2899496.967139997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 812 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899526.168943455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.168943455 kJ/mol
Kinetic Energy: 28.865895584225655 kJ/mol
Temperature: 144.65705176384355 K
Total Energy: -2899497.3030478708 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 814 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899522.2378339786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2378339786 kJ/mol
Kinetic Energy: 25.251005247235298 kJ/mol
Temperature: 126.54157784505091 K
Total Energy: -2899496.9868287314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 816 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899520.5081996233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5081996233 kJ/mol
Kinetic Energy: 23.161786019802094 kJ/mol
Temperature: 116.07177298322023 K
Total Energy: -2899497.3464136035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 818 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899523.947185555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.947185555 kJ/mol
Kinetic Energy: 26.81705193221569 kJ/mol
Temperature: 134.38958296627783 K
Total Energy: -2899497.130133623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 820 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899529.564695415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.564695415 kJ/mol
Kinetic Energy: 32.53012838959694 kJ/mol
Temperature: 163.0197979691277 K
Total Energy: -2899497.0345670255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 822 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899532.584381934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.584381934 kJ/mol
Kinetic Energy: 35.87133514881134 kJ/mol
Temperature: 179.7637482031023 K
Total Energy: -2899496.713046785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 824 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899532.877020667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.877020667 kJ/mol
Kinetic Energy: 36.667290680110455 kJ/mol
Temperature: 183.7525584638785 K
Total Energy: -2899496.2097299867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 826 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899533.7370357956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7370357956 kJ/mol
Kinetic Energy: 38.204921662807465 kJ/mol
Temperature: 191.45816260869643 K
Total Energy: -2899495.532114133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 828 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899536.0549668507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0549668507 kJ/mol
Kinetic Energy: 41.28102092444897 kJ/mol
Temperature: 206.87356688131368 K
Total Energy: -2899494.773945926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 830 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899536.948901126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.948901126 kJ/mol
Kinetic Energy: 42.700078159570694 kJ/mol
Temperature: 213.9849566983349 K
Total Energy: -2899494.2488229666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 832 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899534.3853193386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3853193386 kJ/mol
Kinetic Energy: 39.74264603853226 kJ/mol
Temperature: 199.1642347784892 K
Total Energy: -2899494.6426733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 834 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899528.685557625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.685557625 kJ/mol
Kinetic Energy: 34.84587296843529 kJ/mol
Temperature: 174.62480022639076 K
Total Energy: -2899493.8396846564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 836 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899523.5614219294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5614219294 kJ/mol
Kinetic Energy: 30.40270461142063 kJ/mol
Temperature: 152.3585368034961 K
Total Energy: -2899493.158717318 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 838 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899522.3352288837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3352288837 kJ/mol
Kinetic Energy: 29.270685017108917 kJ/mol
Temperature: 146.68559253006353 K
Total Energy: -2899493.0645438666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 840 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899524.436963333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.436963333 kJ/mol
Kinetic Energy: 31.075360119342804 kJ/mol
Temperature: 155.7294477230903 K
Total Energy: -2899493.3616032135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 842 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899525.6300113685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6300113685 kJ/mol
Kinetic Energy: 32.150912046432495 kJ/mol
Temperature: 161.1194128581661 K
Total Energy: -2899493.479099322 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 844 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899524.852046928 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.852046928 kJ/mol
Kinetic Energy: 31.646718218922615 kJ/mol
Temperature: 158.5927220651403 K
Total Energy: -2899493.205328709 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 846 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899524.5654146033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5654146033 kJ/mol
Kinetic Energy: 30.96841460466385 kJ/mol
Temperature: 155.19350651843635 K
Total Energy: -2899493.5969999987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 848 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899526.041122266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.041122266 kJ/mol
Kinetic Energy: 32.653464645147324 kJ/mol
Temperature: 163.6378788823442 K
Total Energy: -2899493.387657621 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 850 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899527.991740037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.991740037 kJ/mol
Kinetic Energy: 35.29102435708046 kJ/mol
Temperature: 176.85560880401138 K
Total Energy: -2899492.70071568 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 852 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899528.0062515703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0062515703 kJ/mol
Kinetic Energy: 35.6849125251174 kJ/mol
Temperature: 178.8295195370642 K
Total Energy: -2899492.321339045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 854 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899525.280982157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.280982157 kJ/mol
Kinetic Energy: 31.99503691494465 kJ/mol
Temperature: 160.33826830997285 K
Total Energy: -2899493.2859452423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 856 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899521.171523616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.171523616 kJ/mol
Kinetic Energy: 28.41402330994606 kJ/mol
Temperature: 142.3925624885886 K
Total Energy: -2899492.7575003062 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 858 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899518.993539615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.993539615 kJ/mol
Kinetic Energy: 26.44640927016735 kJ/mol
Temperature: 132.532163556117 K
Total Energy: -2899492.547130345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 860 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899520.284828106 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.284828106 kJ/mol
Kinetic Energy: 27.99980290234089 kJ/mol
Temperature: 140.31675982486226 K
Total Energy: -2899492.2850252036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 862 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899522.203663238 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.203663238 kJ/mol
Kinetic Energy: 29.963243819773197 kJ/mol
Temperature: 150.15624578848036 K
Total Energy: -2899492.240419418 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 864 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899522.397248359 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.397248359 kJ/mol
Kinetic Energy: 30.111653365194798 kJ/mol
Temperature: 150.8999776859252 K
Total Energy: -2899492.2855949937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 866 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899522.4643901023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4643901023 kJ/mol
Kinetic Energy: 30.346294105052948 kJ/mol
Temperature: 152.07584411807966 K
Total Energy: -2899492.1180959973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 868 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899524.362721184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.362721184 kJ/mol
Kinetic Energy: 32.71304574608803 kJ/mol
Temperature: 163.9364605209349 K
Total Energy: -2899491.6496754377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 870 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899527.546592518 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.546592518 kJ/mol
Kinetic Energy: 35.432562083005905 kJ/mol
Temperature: 177.5649036216966 K
Total Energy: -2899492.114030435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 872 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899530.5582091995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5582091995 kJ/mol
Kinetic Energy: 38.543538838624954 kJ/mol
Temperature: 193.15509115842502 K
Total Energy: -2899492.014670361 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 874 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899531.615741543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.615741543 kJ/mol
Kinetic Energy: 40.851386576890945 kJ/mol
Temperature: 204.72051959847835 K
Total Energy: -2899490.764354966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 876 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899530.1601890353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1601890353 kJ/mol
Kinetic Energy: 39.27096790075302 kJ/mol
Temperature: 196.80049142628602 K
Total Energy: -2899490.8892211346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 878 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899528.1102053495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1102053495 kJ/mol
Kinetic Energy: 36.79433745145798 kJ/mol
Temperature: 184.38923406348437 K
Total Energy: -2899491.315867898 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 880 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899528.160811768 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.160811768 kJ/mol
Kinetic Energy: 36.57476279139519 kJ/mol
Temperature: 183.2888690020903 K
Total Energy: -2899491.5860489765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 882 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899529.9170138068 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9170138068 kJ/mol
Kinetic Energy: 38.09303879737854 kJ/mol
Temperature: 190.89747862061037 K
Total Energy: -2899491.8239750094 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 884 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899530.385903023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.385903023 kJ/mol
Kinetic Energy: 38.58320452272892 kJ/mol
Temperature: 193.35386971015689 K
Total Energy: -2899491.8026985005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 886 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899529.802762537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.802762537 kJ/mol
Kinetic Energy: 38.07023222744465 kJ/mol
Temperature: 190.78318695909388 K
Total Energy: -2899491.7325303094 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 888 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899529.9317819346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9317819346 kJ/mol
Kinetic Energy: 37.947464004158974 kJ/mol
Temperature: 190.16795265330308 K
Total Energy: -2899491.9843179304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 890 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899530.63060434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.63060434 kJ/mol
Kinetic Energy: 38.58708617091179 kJ/mol
Temperature: 193.37332200050693 K
Total Energy: -2899492.0435181693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 892 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899531.542343021 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.542343021 kJ/mol
Kinetic Energy: 38.53748930990696 kJ/mol
Temperature: 193.1247748640162 K
Total Energy: -2899493.004853711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 894 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899531.5906502157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5906502157 kJ/mol
Kinetic Energy: 39.0998415350914 kJ/mol
Temperature: 195.94291763428495 K
Total Energy: -2899492.4908086807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 896 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899529.3019549707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3019549707 kJ/mol
Kinetic Energy: 38.21698795258999 kJ/mol
Temperature: 191.51863098739526 K
Total Energy: -2899491.084967018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 898 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899525.590665989 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.590665989 kJ/mol
Kinetic Energy: 34.996961794793606 kJ/mol
Temperature: 175.38195893333895 K
Total Energy: -2899490.5937041943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 900 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899523.3661466083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3661466083 kJ/mol
Kinetic Energy: 33.048799853771925 kJ/mol
Temperature: 165.61904123953536 K
Total Energy: -2899490.3173467545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.29569527295243714 kJ/mol
Step: 902 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899523.33855778 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.33855778 kJ/mol
Kinetic Energy: 33.65320425480604 kJ/mol
Temperature: 168.64792210247543 K
Total Energy: -2899489.685353525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 904 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899523.035055057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.035055057 kJ/mol
Kinetic Energy: 34.03653934597969 kJ/mol
Temperature: 170.56894769355765 K
Total Energy: -2899488.998515711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 906 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899521.472129289 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.472129289 kJ/mol
Kinetic Energy: 33.16772311925888 kJ/mol
Temperature: 166.21500712326403 K
Total Energy: -2899488.30440617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 908 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899520.906014586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.906014586 kJ/mol
Kinetic Energy: 33.12132978439331 kJ/mol
Temperature: 165.98251397149036 K
Total Energy: -2899487.7846848015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 910 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899522.412219958 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.412219958 kJ/mol
Kinetic Energy: 33.88996323943138 kJ/mol
Temperature: 169.83440379657603 K
Total Energy: -2899488.5222567185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 912 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899525.1380493594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1380493594 kJ/mol
Kinetic Energy: 36.134269185364246 kJ/mol
Temperature: 181.08140219464846 K
Total Energy: -2899489.003780174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 914 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899527.2100164685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2100164685 kJ/mol
Kinetic Energy: 38.33971616625786 kJ/mol
Temperature: 192.13366479106284 K
Total Energy: -2899488.8703003023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 916 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899527.5375825097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5375825097 kJ/mol
Kinetic Energy: 38.16918443143368 kJ/mol
Temperature: 191.2790709011951 K
Total Energy: -2899489.3683980783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 918 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899526.245517524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.245517524 kJ/mol
Kinetic Energy: 37.042843744158745 kJ/mol
Temperature: 185.63458560790346 K
Total Energy: -2899489.20267378 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 920 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899525.388147101 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.388147101 kJ/mol
Kinetic Energy: 35.96452806890011 kJ/mol
Temperature: 180.23077036861832 K
Total Energy: -2899489.423619032 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 922 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899525.426917372 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.426917372 kJ/mol
Kinetic Energy: 35.4464251101017 kJ/mol
Temperature: 177.63437607656462 K
Total Energy: -2899489.9804922617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 924 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899525.097096367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.097096367 kJ/mol
Kinetic Energy: 35.26556643843651 kJ/mol
Temperature: 176.72803031110328 K
Total Energy: -2899489.8315299284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 926 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899523.583715261 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.583715261 kJ/mol
Kinetic Energy: 34.394355066120625 kJ/mol
Temperature: 172.36208683241844 K
Total Energy: -2899489.189360195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 928 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899522.8253007643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8253007643 kJ/mol
Kinetic Energy: 33.51338520646095 kJ/mol
Temperature: 167.94724017646308 K
Total Energy: -2899489.311915558 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 930 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899524.4116955865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4116955865 kJ/mol
Kinetic Energy: 34.51585292816162 kJ/mol
Temperature: 172.9709549157654 K
Total Energy: -2899489.8958426584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 932 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899527.344767188 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.344767188 kJ/mol
Kinetic Energy: 37.90873956680298 kJ/mol
Temperature: 189.9738910166985 K
Total Energy: -2899489.4360276214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 934 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899530.5962983193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5962983193 kJ/mol
Kinetic Energy: 40.56895822286606 kJ/mol
Temperature: 203.3051727955861 K
Total Energy: -2899490.0273400964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 936 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899533.081498426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.081498426 kJ/mol
Kinetic Energy: 43.448813766241074 kJ/mol
Temperature: 217.73713147827618 K
Total Energy: -2899489.6326846597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 938 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899534.0296890014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0296890014 kJ/mol
Kinetic Energy: 45.283336117863655 kJ/mol
Temperature: 226.93056162861652 K
Total Energy: -2899488.7463528835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 940 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899534.0362371304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0362371304 kJ/mol
Kinetic Energy: 45.00826805830002 kJ/mol
Temperature: 225.55209982358522 K
Total Energy: -2899489.027969072 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 942 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899534.53055391 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.53055391 kJ/mol
Kinetic Energy: 45.547238782048225 kJ/mol
Temperature: 228.25306975043017 K
Total Energy: -2899488.983315128 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 944 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899534.3823103276 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3823103276 kJ/mol
Kinetic Energy: 44.504711121320724 kJ/mol
Temperature: 223.02860071072683 K
Total Energy: -2899489.8775992063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 946 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899531.504005747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.504005747 kJ/mol
Kinetic Energy: 42.086826384067535 kJ/mol
Temperature: 210.9117385619225 K
Total Energy: -2899489.417179363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 948 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899526.993309723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.993309723 kJ/mol
Kinetic Energy: 36.582946479320526 kJ/mol
Temperature: 183.3298803112451 K
Total Energy: -2899490.410363244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 950 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899524.177155283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.177155283 kJ/mol
Kinetic Energy: 33.37507164478302 kJ/mol
Temperature: 167.25410276824007 K
Total Energy: -2899490.802083638 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 952 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899524.2931546294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2931546294 kJ/mol
Kinetic Energy: 33.728316858410835 kJ/mol
Temperature: 169.02433750784792 K
Total Energy: -2899490.564837771 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 954 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899526.4563948447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4563948447 kJ/mol
Kinetic Energy: 36.31319108605385 kJ/mol
Temperature: 181.97804212650928 K
Total Energy: -2899490.1432037586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 956 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899528.6061554463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6061554463 kJ/mol
Kinetic Energy: 38.853137850761414 kJ/mol
Temperature: 194.7065995879481 K
Total Energy: -2899489.7530175955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 958 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899529.2461146186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2461146186 kJ/mol
Kinetic Energy: 40.03339242935181 kJ/mol
Temperature: 200.62126615949086 K
Total Energy: -2899489.2127221893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 960 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899529.090180098 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.090180098 kJ/mol
Kinetic Energy: 39.844752149656415 kJ/mol
Temperature: 199.67592404720406 K
Total Energy: -2899489.2454279484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 962 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899530.879162139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.879162139 kJ/mol
Kinetic Energy: 40.971627697348595 kJ/mol
Temperature: 205.32308971224575 K
Total Energy: -2899489.9075344414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 964 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899534.3506351137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3506351137 kJ/mol
Kinetic Energy: 44.74193462729454 kJ/mol
Temperature: 224.21741028301696 K
Total Energy: -2899489.6087004864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 966 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899535.46347901 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.46347901 kJ/mol
Kinetic Energy: 45.91481298208237 kJ/mol
Temperature: 230.09511202922403 K
Total Energy: -2899489.548666028 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 968 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899531.929637433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.929637433 kJ/mol
Kinetic Energy: 41.809323251247406 kJ/mol
Temperature: 209.5210737570887 K
Total Energy: -2899490.120314182 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 970 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899527.1828432214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1828432214 kJ/mol
Kinetic Energy: 36.684574484825134 kJ/mol
Temperature: 183.83917362625903 K
Total Energy: -2899490.4982687365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 972 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899524.7869387907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7869387907 kJ/mol
Kinetic Energy: 34.18193358182907 kJ/mol
Temperature: 171.29756882502608 K
Total Energy: -2899490.605005209 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.18845122641595977 kJ/mol
Step: 974 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899524.958165345 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.958165345 kJ/mol
Kinetic Energy: 35.41482126712799 kJ/mol
Temperature: 177.47599821727925 K
Total Energy: -2899489.5433440777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 976 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899525.5591122885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5591122885 kJ/mol
Kinetic Energy: 35.90579150617123 kJ/mol
Temperature: 179.93642100501344 K
Total Energy: -2899489.6533207824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 978 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899524.699177601 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.699177601 kJ/mol
Kinetic Energy: 35.231889605522156 kJ/mol
Temperature: 176.55926397756207 K
Total Energy: -2899489.4672879954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 980 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899522.379030908 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.379030908 kJ/mol
Kinetic Energy: 33.485718965530396 kJ/mol
Temperature: 167.8085950118007 K
Total Energy: -2899488.8933119425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 982 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899521.759832061 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.759832061 kJ/mol
Kinetic Energy: 32.62564244866371 kJ/mol
Temperature: 163.49845217011313 K
Total Energy: -2899489.134189612 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 984 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899525.241002322 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.241002322 kJ/mol
Kinetic Energy: 35.50442971289158 kJ/mol
Temperature: 177.9250573341003 K
Total Energy: -2899489.7365726093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 986 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899529.028495228 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.028495228 kJ/mol
Kinetic Energy: 39.664148181676865 kJ/mol
Temperature: 198.77085469058065 K
Total Energy: -2899489.3643470462 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 988 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899528.8122814056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8122814056 kJ/mol
Kinetic Energy: 39.77678817510605 kJ/mol
Temperature: 199.33533291065254 K
Total Energy: -2899489.0354932304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 990 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899525.6268884134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6268884134 kJ/mol
Kinetic Energy: 37.443113803863525 kJ/mol
Temperature: 187.64047822181124 K
Total Energy: -2899488.1837746096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 992 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899524.543500304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.543500304 kJ/mol
Kinetic Energy: 37.12006330490112 kJ/mol
Temperature: 186.0215597089806 K
Total Energy: -2899487.4234369993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 994 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899526.7480143886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7480143886 kJ/mol
Kinetic Energy: 39.128987580537796 kJ/mol
Temperature: 196.0889786145358 K
Total Energy: -2899487.619026808 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 996 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899529.881673732 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.881673732 kJ/mol
Kinetic Energy: 42.6641084253788 kJ/mol
Temperature: 213.80469983827157 K
Total Energy: -2899487.2175653065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 998 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899530.5718514323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5718514323 kJ/mol
Kinetic Energy: 41.73373490571976 kJ/mol
Temperature: 209.14227424332228 K
Total Energy: -2899488.8381165266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1000 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899528.3637266937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3637266937 kJ/mol
Kinetic Energy: 40.70230481028557 kJ/mol
Temperature: 203.9734189666634 K
Total Energy: -2899487.6614218834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1002 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899526.393269644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.393269644 kJ/mol
Kinetic Energy: 39.01164337992668 kJ/mol
Temperature: 195.50092597461477 K
Total Energy: -2899487.381626264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1004 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899528.8236554614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8236554614 kJ/mol
Kinetic Energy: 42.35334691405296 kJ/mol
Temperature: 212.24736572061346 K
Total Energy: -2899486.4703085474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1006 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899534.003095649 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.003095649 kJ/mol
Kinetic Energy: 47.086732655763626 kJ/mol
Temperature: 235.96800949066352 K
Total Energy: -2899486.9163629934 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1008 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899536.0120356474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0120356474 kJ/mol
Kinetic Energy: 49.46756583452225 kJ/mol
Temperature: 247.89919338121183 K
Total Energy: -2899486.544469813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1010 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899533.9998232163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9998232163 kJ/mol
Kinetic Energy: 47.544182509183884 kJ/mol
Temperature: 238.26044995669704 K
Total Energy: -2899486.455640707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1012 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899532.332598023 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.332598023 kJ/mol
Kinetic Energy: 46.2280148267746 kJ/mol
Temperature: 231.66467550692656 K
Total Energy: -2899486.1045831963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1014 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899533.257539574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.257539574 kJ/mol
Kinetic Energy: 46.884194135665894 kJ/mol
Temperature: 234.95301845737092 K
Total Energy: -2899486.3733454384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1016 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899535.21950653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.21950653 kJ/mol
Kinetic Energy: 49.359488770365715 kJ/mol
Temperature: 247.35758158820306 K
Total Energy: -2899485.8600177597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1018 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899535.050283577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.050283577 kJ/mol
Kinetic Energy: 47.732129871845245 kJ/mol
Temperature: 239.20231962050335 K
Total Energy: -2899487.318153705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1020 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899531.752040701 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.752040701 kJ/mol
Kinetic Energy: 44.711114048957825 kJ/mol
Temperature: 224.06295763550295 K
Total Energy: -2899487.040926652 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1022 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899527.472051921 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.472051921 kJ/mol
Kinetic Energy: 40.746078822761774 kJ/mol
Temperature: 204.19278578208767 K
Total Energy: -2899486.725973098 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1024 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899526.45785814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.45785814 kJ/mol
Kinetic Energy: 39.55451785027981 kJ/mol
Temperature: 198.22145893469573 K
Total Energy: -2899486.90334029 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1026 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899543.450344309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.450344309 kJ/mol
Kinetic Energy: 46.92152750492096 kJ/mol
Temperature: 235.14010896745367 K
Total Energy: -2899496.5288168043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1028 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899539.202612987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.202612987 kJ/mol
Kinetic Energy: 37.04844033718109 kJ/mol
Temperature: 185.66263208386235 K
Total Energy: -2899502.1541726496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1030 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899530.882874748 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.882874748 kJ/mol
Kinetic Energy: 28.637694656848907 kJ/mol
Temperature: 143.5134574739046 K
Total Energy: -2899502.2451800914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1032 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899527.936583231 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.936583231 kJ/mol
Kinetic Energy: 25.900723211467266 kJ/mol
Temperature: 129.79754074804026 K
Total Energy: -2899502.0358600197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1034 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899530.872798317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.872798317 kJ/mol
Kinetic Energy: 29.259281933307648 kJ/mol
Temperature: 146.62844770741654 K
Total Energy: -2899501.613516384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1036 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899532.6964517487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6964517487 kJ/mol
Kinetic Energy: 31.58133116364479 kJ/mol
Temperature: 158.2650447681581 K
Total Energy: -2899501.115120585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1038 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899529.544500667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.544500667 kJ/mol
Kinetic Energy: 28.709589555859566 kJ/mol
Temperature: 143.8737478413867 K
Total Energy: -2899500.8349111113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1040 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899523.8624344678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8624344678 kJ/mol
Kinetic Energy: 23.08712576329708 kJ/mol
Temperature: 115.6976244466389 K
Total Energy: -2899500.7753087045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1042 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899521.7207010053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7207010053 kJ/mol
Kinetic Energy: 21.51179251074791 kJ/mol
Temperature: 107.80308110242197 K
Total Energy: -2899500.2089084946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1044 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899526.6562560736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6562560736 kJ/mol
Kinetic Energy: 26.368172079324722 kJ/mol
Temperature: 132.14008975634326 K
Total Energy: -2899500.2880839943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1046 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899533.46899283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.46899283 kJ/mol
Kinetic Energy: 32.54647895693779 kJ/mol
Temperature: 163.10173635414307 K
Total Energy: -2899500.922513873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1048 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899533.549543635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.549543635 kJ/mol
Kinetic Energy: 32.51909410953522 kJ/mol
Temperature: 162.96450135041002 K
Total Energy: -2899501.0304495255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1050 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899527.4564924743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4564924743 kJ/mol
Kinetic Energy: 26.426929891109467 kJ/mol
Temperature: 132.43454560636445 K
Total Energy: -2899501.029562583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1052 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899523.777410305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.777410305 kJ/mol
Kinetic Energy: 23.608199946582317 kJ/mol
Temperature: 118.30890857895892 K
Total Energy: -2899500.1692103585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1054 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899526.436699681 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.436699681 kJ/mol
Kinetic Energy: 26.04138606786728 kJ/mol
Temperature: 130.502451289968 K
Total Energy: -2899500.395313613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1056 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899530.4234963604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4234963604 kJ/mol
Kinetic Energy: 29.524730119854212 kJ/mol
Temperature: 147.95870097982387 K
Total Energy: -2899500.8987662406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1058 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899530.853102269 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.853102269 kJ/mol
Kinetic Energy: 29.335238076746464 kJ/mol
Temperature: 147.0090903845561 K
Total Energy: -2899501.5178641924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1060 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899527.2243896695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2243896695 kJ/mol
Kinetic Energy: 25.43088811635971 kJ/mol
Temperature: 127.44303352427738 K
Total Energy: -2899501.793501553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1062 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899524.1365179494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1365179494 kJ/mol
Kinetic Energy: 22.048284620046616 kJ/mol
Temperature: 110.49162982938843 K
Total Energy: -2899502.0882333294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1064 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899526.999041283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.999041283 kJ/mol
Kinetic Energy: 25.099590092897415 kJ/mol
Temperature: 125.78278379499362 K
Total Energy: -2899501.89945119 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1066 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899534.055230847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.055230847 kJ/mol
Kinetic Energy: 32.886758744716644 kJ/mol
Temperature: 164.8069968312098 K
Total Energy: -2899501.1684721024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1068 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899536.942642029 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.942642029 kJ/mol
Kinetic Energy: 36.031919434666634 kJ/mol
Temperature: 180.56849196321357 K
Total Energy: -2899500.9107225942 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.8795108668652758 kJ/mol
Step: 1070 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899532.5687494283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5687494283 kJ/mol
Kinetic Energy: 31.518987387418747 kJ/mol
Temperature: 157.9526184019513 K
Total Energy: -2899501.049762041 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1072 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899527.8938225354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8938225354 kJ/mol
Kinetic Energy: 27.215526536107063 kJ/mol
Temperature: 136.38647792605835 K
Total Energy: -2899500.6782959993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1074 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899528.929874634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.929874634 kJ/mol
Kinetic Energy: 28.249397948384285 kJ/mol
Temperature: 141.56756749130545 K
Total Energy: -2899500.6804766855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1076 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899532.0768386833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0768386833 kJ/mol
Kinetic Energy: 30.94307252764702 kJ/mol
Temperature: 155.06650854824935 K
Total Energy: -2899501.1337661557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1078 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899531.563564966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.563564966 kJ/mol
Kinetic Energy: 29.8608265966177 kJ/mol
Temperature: 149.64299742907002 K
Total Energy: -2899501.7027383693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1080 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899526.4053011225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4053011225 kJ/mol
Kinetic Energy: 23.79241957515478 kJ/mol
Temperature: 119.23209726952169 K
Total Energy: -2899502.6128815473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1082 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899520.6526325746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6526325746 kJ/mol
Kinetic Energy: 17.94396385550499 kJ/mol
Temperature: 89.92344965429746 K
Total Energy: -2899502.708668719 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1084 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899519.947097609 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.947097609 kJ/mol
Kinetic Energy: 17.010810911655426 kJ/mol
Temperature: 85.24709539713747 K
Total Energy: -2899502.936286697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1086 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899524.8386550033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8386550033 kJ/mol
Kinetic Energy: 22.407501876354218 kJ/mol
Temperature: 112.29179255389268 K
Total Energy: -2899502.431153127 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1088 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899528.465843103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.465843103 kJ/mol
Kinetic Energy: 26.803316608071327 kJ/mol
Temperature: 134.32075047535625 K
Total Energy: -2899501.662526495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1090 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899526.0951788556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0951788556 kJ/mol
Kinetic Energy: 25.270527087152004 kJ/mol
Temperature: 126.6394085809488 K
Total Energy: -2899500.8246517684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1092 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899522.7864807653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7864807653 kJ/mol
Kinetic Energy: 21.932852149009705 kJ/mol
Temperature: 109.91315753188799 K
Total Energy: -2899500.8536286163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1094 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899524.62983589 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.62983589 kJ/mol
Kinetic Energy: 23.42427968978882 kJ/mol
Temperature: 117.38722014459988 K
Total Energy: -2899501.2055562004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1096 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899529.5338711436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5338711436 kJ/mol
Kinetic Energy: 28.374475214630365 kJ/mol
Temperature: 142.19437321521056 K
Total Energy: -2899501.159395929 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1098 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899532.1034879778 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1034879778 kJ/mol
Kinetic Energy: 30.81984912790358 kJ/mol
Temperature: 154.44899319476957 K
Total Energy: -2899501.28363885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1100 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899529.922793827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.922793827 kJ/mol
Kinetic Energy: 28.28014600276947 kJ/mol
Temperature: 141.7216566960508 K
Total Energy: -2899501.6426478243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1102 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899524.7997440244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7997440244 kJ/mol
Kinetic Energy: 23.419819232076406 kJ/mol
Temperature: 117.3648672381982 K
Total Energy: -2899501.3799247923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1104 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899521.624626094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.624626094 kJ/mol
Kinetic Energy: 20.01654977351427 kJ/mol
Temperature: 100.3098992121044 K
Total Energy: -2899501.6080763205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1106 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899524.217142642 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.217142642 kJ/mol
Kinetic Energy: 22.260559238493443 kJ/mol
Temperature: 111.55541184090492 K
Total Energy: -2899501.9565834035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1108 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899528.0694677928 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0694677928 kJ/mol
Kinetic Energy: 25.668033942580223 kJ/mol
Temperature: 128.6314538162813 K
Total Energy: -2899502.40143385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1110 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899526.694166682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.694166682 kJ/mol
Kinetic Energy: 24.116091430187225 kJ/mol
Temperature: 120.85412961393003 K
Total Energy: -2899502.578075252 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1112 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899521.714493876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.714493876 kJ/mol
Kinetic Energy: 20.406870298087597 kJ/mol
Temperature: 102.26593124176883 K
Total Energy: -2899501.307623578 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1114 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899520.114364931 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.114364931 kJ/mol
Kinetic Energy: 18.364626735448837 kJ/mol
Temperature: 92.03153778971006 K
Total Energy: -2899501.7497381954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1116 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899523.5773679866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5773679866 kJ/mol
Kinetic Energy: 21.916582003235817 kJ/mol
Temperature: 109.83162216734158 K
Total Energy: -2899501.6607859833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1118 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899527.9185980903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9185980903 kJ/mol
Kinetic Energy: 26.16868443787098 kJ/mol
Temperature: 131.14038773802824 K
Total Energy: -2899501.7499136524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1120 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899528.0938138855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0938138855 kJ/mol
Kinetic Energy: 26.52195879817009 kJ/mol
Temperature: 132.91076854175267 K
Total Energy: -2899501.5718550873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1122 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899523.5541287577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5541287577 kJ/mol
Kinetic Energy: 22.31340143084526 kJ/mol
Temperature: 111.82022246256217 K
Total Energy: -2899501.240727327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.36244307003852094 kJ/mol
Step: 1124 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899519.0607402553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0607402553 kJ/mol
Kinetic Energy: 17.851186007261276 kJ/mol
Temperature: 89.45850755829463 K
Total Energy: -2899501.209554248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1126 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899519.306799656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.306799656 kJ/mol
Kinetic Energy: 18.53182101249695 kJ/mol
Temperature: 92.86940651680348 K
Total Energy: -2899500.7749786433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1128 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899523.2395354197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2395354197 kJ/mol
Kinetic Energy: 21.902213379740715 kJ/mol
Temperature: 109.75961599290498 K
Total Energy: -2899501.33732204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1130 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899523.829110169 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.829110169 kJ/mol
Kinetic Energy: 22.44696080684662 kJ/mol
Temperature: 112.48953499130052 K
Total Energy: -2899501.382149362 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1132 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899519.431046679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.431046679 kJ/mol
Kinetic Energy: 18.108137130737305 kJ/mol
Temperature: 90.7461790896003 K
Total Energy: -2899501.3229095484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1134 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899516.209411845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.209411845 kJ/mol
Kinetic Energy: 14.84891140088439 kJ/mol
Temperature: 74.41306433354791 K
Total Energy: -2899501.360500444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1136 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899518.8118633768 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8118633768 kJ/mol
Kinetic Energy: 16.651909586042166 kJ/mol
Temperature: 83.44851591132651 K
Total Energy: -2899502.1599537907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1138 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899525.058601448 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.058601448 kJ/mol
Kinetic Energy: 23.83683969080448 kJ/mol
Temperature: 119.45470193287419 K
Total Energy: -2899501.221761757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1140 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899529.373057118 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.373057118 kJ/mol
Kinetic Energy: 29.16187259554863 kJ/mol
Temperature: 146.14029560510696 K
Total Energy: -2899500.2111845226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1142 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899528.9711818327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9711818327 kJ/mol
Kinetic Energy: 28.605752661824226 kJ/mol
Temperature: 143.35338501697203 K
Total Energy: -2899500.365429171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1144 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899525.9894973715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9894973715 kJ/mol
Kinetic Energy: 25.29496991634369 kJ/mol
Temperature: 126.76190010723175 K
Total Energy: -2899500.694527455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1146 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899525.8848331147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8848331147 kJ/mol
Kinetic Energy: 25.318538933992386 kJ/mol
Temperature: 126.8800126596756 K
Total Energy: -2899500.5662941807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1148 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899530.37075656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.37075656 kJ/mol
Kinetic Energy: 29.807671651244164 kJ/mol
Temperature: 149.37661949314324 K
Total Energy: -2899500.5630849088 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1150 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899533.0843194253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0843194253 kJ/mol
Kinetic Energy: 31.790379598736763 kJ/mol
Temperature: 159.3126592517626 K
Total Energy: -2899501.2939398265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1152 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899528.504824449 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.504824449 kJ/mol
Kinetic Energy: 27.3302840590477 kJ/mol
Temperature: 136.96156782368084 K
Total Energy: -2899501.17454039 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1154 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899520.624349876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.624349876 kJ/mol
Kinetic Energy: 20.093700170516968 kJ/mol
Temperature: 100.69652670960421 K
Total Energy: -2899500.5306497053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1156 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899517.8073518365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.8073518365 kJ/mol
Kinetic Energy: 17.142891764640808 kJ/mol
Temperature: 85.9089985323293 K
Total Energy: -2899500.664460072 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1158 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899521.248562302 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.248562302 kJ/mol
Kinetic Energy: 20.296395055949688 kJ/mol
Temperature: 101.71230134402542 K
Total Energy: -2899500.952167246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1160 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899525.2141675367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2141675367 kJ/mol
Kinetic Energy: 23.4385843873024 kJ/mol
Temperature: 117.45890596368872 K
Total Energy: -2899501.7755831494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1162 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899524.890655177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.890655177 kJ/mol
Kinetic Energy: 23.313353903591633 kJ/mol
Temperature: 116.83133241372899 K
Total Energy: -2899501.5773012736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1164 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899521.3697253936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3697253936 kJ/mol
Kinetic Energy: 19.798195214942098 kJ/mol
Temperature: 99.21564850402982 K
Total Energy: -2899501.5715301787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1166 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899520.6304354616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6304354616 kJ/mol
Kinetic Energy: 19.185892118141055 kJ/mol
Temperature: 96.14718452685416 K
Total Energy: -2899501.4445433435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1168 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899525.7260272354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7260272354 kJ/mol
Kinetic Energy: 23.754280291497707 kJ/mol
Temperature: 119.04096804181007 K
Total Energy: -2899501.971746944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1170 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899531.1861396814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1861396814 kJ/mol
Kinetic Energy: 30.144130259752274 kJ/mol
Temperature: 151.06273071062944 K
Total Energy: -2899501.0420094216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1172 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899529.8584273285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8584273285 kJ/mol
Kinetic Energy: 28.21153461933136 kJ/mol
Temperature: 141.3778211681824 K
Total Energy: -2899501.646892709 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1174 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899523.6873705243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6873705243 kJ/mol
Kinetic Energy: 22.43668234348297 kJ/mol
Temperature: 112.43802603317693 K
Total Energy: -2899501.250688181 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1176 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899520.4314473756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4314473756 kJ/mol
Kinetic Energy: 18.562653094530106 kJ/mol
Temperature: 93.02391681334508 K
Total Energy: -2899501.868794281 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1178 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899523.0616523707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0616523707 kJ/mol
Kinetic Energy: 21.59022030234337 kJ/mol
Temperature: 108.19611006892139 K
Total Energy: -2899501.4714320684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1180 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899527.3294724785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3294724785 kJ/mol
Kinetic Energy: 24.72252595424652 kJ/mol
Temperature: 123.89318413008945 K
Total Energy: -2899502.606946524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1182 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899527.9180957456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9180957456 kJ/mol
Kinetic Energy: 25.316936403512955 kJ/mol
Temperature: 126.8719818215594 K
Total Energy: -2899502.601159342 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1184 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899524.2042911598 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2042911598 kJ/mol
Kinetic Energy: 21.171587094664574 kJ/mol
Temperature: 106.09819332781225 K
Total Energy: -2899503.032704065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1186 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899521.364955763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.364955763 kJ/mol
Kinetic Energy: 18.537542045116425 kJ/mol
Temperature: 92.89807660290434 K
Total Energy: -2899502.8274137178 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1188 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899524.426208458 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.426208458 kJ/mol
Kinetic Energy: 21.71902459859848 kJ/mol
Temperature: 108.8415932376807 K
Total Energy: -2899502.7071838593 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1190 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899530.2245827476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2245827476 kJ/mol
Kinetic Energy: 28.380446702241898 kJ/mol
Temperature: 142.2242984184667 K
Total Energy: -2899501.8441360453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1192 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899530.8583618077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8583618077 kJ/mol
Kinetic Energy: 29.294165153056383 kJ/mol
Temperature: 146.80325966536043 K
Total Energy: -2899501.5641966546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1194 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899525.0681556757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0681556757 kJ/mol
Kinetic Energy: 23.47200544178486 kJ/mol
Temperature: 117.62639050246442 K
Total Energy: -2899501.596150234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1196 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899519.6999106677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.6999106677 kJ/mol
Kinetic Energy: 19.064444239716977 kJ/mol
Temperature: 95.53856692881222 K
Total Energy: -2899500.635466428 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1198 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899519.739763043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.739763043 kJ/mol
Kinetic Energy: 19.2449156511575 kJ/mol
Temperature: 96.44297199847206 K
Total Energy: -2899500.4948473917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1200 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899523.1424210183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1424210183 kJ/mol
Kinetic Energy: 22.416604224592447 kJ/mol
Temperature: 112.33740758968563 K
Total Energy: -2899500.7258167937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1202 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899524.577396774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.577396774 kJ/mol
Kinetic Energy: 23.36997777223587 kJ/mol
Temperature: 117.11509433179033 K
Total Energy: -2899501.207419002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1204 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899522.0976345856 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0976345856 kJ/mol
Kinetic Energy: 21.194733284413815 kJ/mol
Temperature: 106.2141869424542 K
Total Energy: -2899500.902901301 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1206 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899518.8843379994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8843379994 kJ/mol
Kinetic Energy: 18.062673270702362 kJ/mol
Temperature: 90.518343859778 K
Total Energy: -2899500.8216647287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1208 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899520.8234258913 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8234258913 kJ/mol
Kinetic Energy: 19.93072321265936 kJ/mol
Temperature: 99.87979243713615 K
Total Energy: -2899500.8927026787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1210 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899528.02391826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.02391826 kJ/mol
Kinetic Energy: 27.40602145716548 kJ/mol
Temperature: 137.3411142918656 K
Total Energy: -2899500.6178968027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1212 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899532.7956244303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7956244303 kJ/mol
Kinetic Energy: 31.568580977618694 kJ/mol
Temperature: 158.20114914730013 K
Total Energy: -2899501.2270434527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1214 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899531.0266718213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0266718213 kJ/mol
Kinetic Energy: 30.283796101808548 kJ/mol
Temperature: 151.76264486659335 K
Total Energy: -2899500.7428757194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1216 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899526.821269445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.821269445 kJ/mol
Kinetic Energy: 26.223257333040237 kJ/mol
Temperature: 131.41387151400767 K
Total Energy: -2899500.598012112 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.1788158897028169 kJ/mol
Step: 1218 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899525.9286907082 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9286907082 kJ/mol
Kinetic Energy: 25.13319593667984 kJ/mol
Temperature: 125.95119437728154 K
Total Energy: -2899500.7954947716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1220 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899528.0235716105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0235716105 kJ/mol
Kinetic Energy: 27.51184567809105 kJ/mol
Temperature: 137.87143630316893 K
Total Energy: -2899500.5117259324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1222 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899529.1561695705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1561695705 kJ/mol
Kinetic Energy: 28.44777750968933 kJ/mol
Temperature: 142.56171653424298 K
Total Energy: -2899500.708392061 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1224 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899526.594392286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.594392286 kJ/mol
Kinetic Energy: 25.914026379585266 kJ/mol
Temperature: 129.86420755466864 K
Total Energy: -2899500.6803659066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1226 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899521.5726969363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5726969363 kJ/mol
Kinetic Energy: 21.465245634317398 kJ/mol
Temperature: 107.56981850041446 K
Total Energy: -2899500.107451302 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1228 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899519.1870021434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1870021434 kJ/mol
Kinetic Energy: 19.131057634949684 kJ/mol
Temperature: 95.87238984223012 K
Total Energy: -2899500.0559445084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1230 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899522.671193209 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.671193209 kJ/mol
Kinetic Energy: 22.79458338022232 kJ/mol
Temperature: 114.23159272321337 K
Total Energy: -2899499.876609829 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1232 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899527.5039905035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5039905035 kJ/mol
Kinetic Energy: 28.219379037618637 kJ/mol
Temperature: 141.41713227907204 K
Total Energy: -2899499.284611466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1234 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899527.829551296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.829551296 kJ/mol
Kinetic Energy: 28.64412260055542 kJ/mol
Temperature: 143.54567013755727 K
Total Energy: -2899499.1854286953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1236 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899524.9231431824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9231431824 kJ/mol
Kinetic Energy: 25.95420476794243 kJ/mol
Temperature: 130.06555544589935 K
Total Energy: -2899498.9689384145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1238 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899524.21635018 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.21635018 kJ/mol
Kinetic Energy: 25.492186665534973 kJ/mol
Temperature: 127.75022189386118 K
Total Energy: -2899498.7241635146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1240 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899527.0101302685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0101302685 kJ/mol
Kinetic Energy: 28.584406778216362 kJ/mol
Temperature: 143.24641336313928 K
Total Energy: -2899498.4257234903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1242 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899530.170450288 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.170450288 kJ/mol
Kinetic Energy: 32.42001420259476 kJ/mol
Temperature: 162.46797744436236 K
Total Energy: -2899497.7504360853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1244 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899530.0377328265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0377328265 kJ/mol
Kinetic Energy: 32.09898442029953 kJ/mol
Temperature: 160.85918544621651 K
Total Energy: -2899497.9387484062 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1246 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899526.5530126733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5530126733 kJ/mol
Kinetic Energy: 28.52930173277855 kJ/mol
Temperature: 142.97026279690834 K
Total Energy: -2899498.0237109405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1248 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899523.1976961205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1976961205 kJ/mol
Kinetic Energy: 25.171581208705902 kJ/mol
Temperature: 126.14355633834529 K
Total Energy: -2899498.026114912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1250 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899524.212002997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.212002997 kJ/mol
Kinetic Energy: 26.781873509287834 kJ/mol
Temperature: 134.21329164243522 K
Total Energy: -2899497.4301294875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1252 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899528.1276008496 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1276008496 kJ/mol
Kinetic Energy: 30.051989868283272 kJ/mol
Temperature: 150.60098313244046 K
Total Energy: -2899498.0756109813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1254 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899528.7186674913 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7186674913 kJ/mol
Kinetic Energy: 31.341420203447342 kJ/mol
Temperature: 157.06276742717856 K
Total Energy: -2899497.377247288 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1256 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899524.6704405425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6704405425 kJ/mol
Kinetic Energy: 27.19883704185486 kJ/mol
Temperature: 136.30284106030066 K
Total Energy: -2899497.4716035007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.5875969032138916 kJ/mol
Step: 1258 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899521.906145382 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.906145382 kJ/mol
Kinetic Energy: 24.276257365942 kJ/mol
Temperature: 121.65677687604872 K
Total Energy: -2899497.6298880163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1260 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899524.2693404756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2693404756 kJ/mol
Kinetic Energy: 26.621024250984192 kJ/mol
Temperature: 133.40722001314126 K
Total Energy: -2899497.6483162246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1262 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899528.5111831175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5111831175 kJ/mol
Kinetic Energy: 30.081502586603165 kJ/mol
Temperature: 150.74888163810905 K
Total Energy: -2899498.429680531 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1264 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899530.2964832266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2964832266 kJ/mol
Kinetic Energy: 31.392852663993835 kJ/mol
Temperature: 157.32051339199393 K
Total Energy: -2899498.9036305626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1266 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899528.2272245055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2272245055 kJ/mol
Kinetic Energy: 29.86275739967823 kJ/mol
Temperature: 149.65267335537058 K
Total Energy: -2899498.364467106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1268 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899524.9932576707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9932576707 kJ/mol
Kinetic Energy: 26.533688187599182 kJ/mol
Temperature: 132.96954859549643 K
Total Energy: -2899498.459569483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1270 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899525.0600771205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0600771205 kJ/mol
Kinetic Energy: 26.222023472189903 kJ/mol
Temperature: 131.40768820774665 K
Total Energy: -2899498.8380536484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1272 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899528.3975123316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3975123316 kJ/mol
Kinetic Energy: 28.681599900126457 kJ/mol
Temperature: 143.73348193255936 K
Total Energy: -2899499.7159124315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1274 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899529.6965014585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6965014585 kJ/mol
Kinetic Energy: 29.909814774990082 kJ/mol
Temperature: 149.88849424499082 K
Total Energy: -2899499.7866866835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1276 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899525.9444356854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9444356854 kJ/mol
Kinetic Energy: 26.845128744840622 kJ/mol
Temperature: 134.53028564863172 K
Total Energy: -2899499.0993069406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1278 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899522.016992433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.016992433 kJ/mol
Kinetic Energy: 23.447768419981003 kJ/mol
Temperature: 117.50493034864893 K
Total Energy: -2899498.569224013 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1280 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899522.6425974877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6425974877 kJ/mol
Kinetic Energy: 23.952953785657883 kJ/mol
Temperature: 120.03659008461055 K
Total Energy: -2899498.689643702 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1282 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899526.969627511 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.969627511 kJ/mol
Kinetic Energy: 27.944437213242054 kJ/mol
Temperature: 140.03930308250892 K
Total Energy: -2899499.025190298 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1284 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899530.8660752173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8660752173 kJ/mol
Kinetic Energy: 32.37265986204147 kJ/mol
Temperature: 162.23066835853575 K
Total Energy: -2899498.493415355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1286 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899531.4673834424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4673834424 kJ/mol
Kinetic Energy: 33.0485063791275 kJ/mol
Temperature: 165.61757053592578 K
Total Energy: -2899498.4188770633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1288 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899529.9809847996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9809847996 kJ/mol
Kinetic Energy: 31.295489624142647 kJ/mol
Temperature: 156.83259330461803 K
Total Energy: -2899498.6854951754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1290 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899530.6946585146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6946585146 kJ/mol
Kinetic Energy: 31.319195717573166 kJ/mol
Temperature: 156.95139279152434 K
Total Energy: -2899499.375462797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1292 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899534.681590842 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.681590842 kJ/mol
Kinetic Energy: 35.355319023132324 kJ/mol
Temperature: 177.17781175829236 K
Total Energy: -2899499.326271819 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1294 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899537.617795275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.617795275 kJ/mol
Kinetic Energy: 38.95503666996956 kJ/mol
Temperature: 195.21725004470795 K
Total Energy: -2899498.662758605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1296 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899535.399783904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.399783904 kJ/mol
Kinetic Energy: 36.546978414058685 kJ/mol
Temperature: 183.14963181477125 K
Total Energy: -2899498.85280549 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1298 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899530.681722313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.681722313 kJ/mol
Kinetic Energy: 31.972764015197754 kJ/mol
Temperature: 160.22665105554827 K
Total Energy: -2899498.708958298 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1300 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899528.3921679086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3921679086 kJ/mol
Kinetic Energy: 30.399473398923874 kJ/mol
Temperature: 152.34234407280323 K
Total Energy: -2899497.9926945097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1302 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899529.4601311875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4601311875 kJ/mol
Kinetic Energy: 31.01634182035923 kJ/mol
Temperature: 155.4336864810332 K
Total Energy: -2899498.443789367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1304 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899530.984145677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.984145677 kJ/mol
Kinetic Energy: 31.935963049530983 kJ/mol
Temperature: 160.04222860519042 K
Total Energy: -2899499.0481826277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1306 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899530.259274872 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.259274872 kJ/mol
Kinetic Energy: 30.69447287917137 kJ/mol
Temperature: 153.8206891655427 K
Total Energy: -2899499.564801993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1308 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899527.179167546 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.179167546 kJ/mol
Kinetic Energy: 28.11588528752327 kJ/mol
Temperature: 140.89848906839816 K
Total Energy: -2899499.0632822583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1310 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899524.767628425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.767628425 kJ/mol
Kinetic Energy: 24.938118398189545 kJ/mol
Temperature: 124.9735929201913 K
Total Energy: -2899499.8295100266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1312 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899526.954868909 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.954868909 kJ/mol
Kinetic Energy: 27.32883559912443 kJ/mol
Temperature: 136.95430908675766 K
Total Energy: -2899499.62603331 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1314 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899530.695833963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.695833963 kJ/mol
Kinetic Energy: 31.298022732138634 kJ/mol
Temperature: 156.84528759062866 K
Total Energy: -2899499.3978112307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1316 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899530.274303595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.274303595 kJ/mol
Kinetic Energy: 30.97843226790428 kJ/mol
Temperature: 155.243708516351 K
Total Energy: -2899499.295871327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1318 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899526.2998998724 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2998998724 kJ/mol
Kinetic Energy: 27.96129684895277 kJ/mol
Temperature: 140.123792586346 K
Total Energy: -2899498.3386030234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1320 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899523.973347269 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.973347269 kJ/mol
Kinetic Energy: 25.658272087574005 kJ/mol
Temperature: 128.582533762482 K
Total Energy: -2899498.3150751814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1322 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899525.774405577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.774405577 kJ/mol
Kinetic Energy: 28.43237218260765 kJ/mol
Temperature: 142.4845150772298 K
Total Energy: -2899497.3420333946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1324 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899529.16193364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.16193364 kJ/mol
Kinetic Energy: 31.697017401456833 kJ/mol
Temperature: 158.84478877931173 K
Total Energy: -2899497.4649162386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1326 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899531.11892104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.11892104 kJ/mol
Kinetic Energy: 32.805017337203026 kJ/mol
Temperature: 164.39736218178604 K
Total Energy: -2899498.313903703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1328 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899530.78447142 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.78447142 kJ/mol
Kinetic Energy: 32.69399384781718 kJ/mol
Temperature: 163.8409848262237 K
Total Energy: -2899498.0904775723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1330 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899530.875962401 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.875962401 kJ/mol
Kinetic Energy: 32.623743146657944 kJ/mol
Temperature: 163.48893410656436 K
Total Energy: -2899498.252219254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1332 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899534.7342093172 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7342093172 kJ/mol
Kinetic Energy: 36.9784627109766 kJ/mol
Temperature: 185.31194983786597 K
Total Energy: -2899497.7557466063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1334 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899540.5910011423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.5910011423 kJ/mol
Kinetic Energy: 43.658367812633514 kJ/mol
Temperature: 218.78727975612418 K
Total Energy: -2899496.9326333296 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1336 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899542.2999249916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.2999249916 kJ/mol
Kinetic Energy: 44.997684091329575 kJ/mol
Temperature: 225.49905988053396 K
Total Energy: -2899497.3022409 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1338 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899538.6864580503 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.6864580503 kJ/mol
Kinetic Energy: 41.06849163770676 kJ/mol
Temperature: 205.80850863831216 K
Total Energy: -2899497.6179664126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.32264578650938824 kJ/mol
Step: 1340 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899534.808487409 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.808487409 kJ/mol
Kinetic Energy: 36.83038458228111 kJ/mol
Temperature: 184.5698787850107 K
Total Energy: -2899497.9781028265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1342 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899533.8385488424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8385488424 kJ/mol
Kinetic Energy: 35.63438865542412 kJ/mol
Temperature: 178.5763268373191 K
Total Energy: -2899498.204160187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1344 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899533.8821211094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8821211094 kJ/mol
Kinetic Energy: 35.9185703843832 kJ/mol
Temperature: 180.00046041240336 K
Total Energy: -2899497.963550725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1346 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899532.052490196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.052490196 kJ/mol
Kinetic Energy: 33.591865077614784 kJ/mol
Temperature: 168.34053013175978 K
Total Energy: -2899498.4606251186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1348 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899527.6698040063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6698040063 kJ/mol
Kinetic Energy: 28.71683506667614 kJ/mol
Temperature: 143.9100576184449 K
Total Energy: -2899498.9529689397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1350 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899522.683790366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.683790366 kJ/mol
Kinetic Energy: 24.37180496752262 kJ/mol
Temperature: 122.13559917024811 K
Total Energy: -2899498.3119853986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1352 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899521.539480855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.539480855 kJ/mol
Kinetic Energy: 22.515813916921616 kJ/mol
Temperature: 112.83458189549785 K
Total Energy: -2899499.0236669383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1354 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899525.751237287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.751237287 kJ/mol
Kinetic Energy: 26.700037896633148 kJ/mol
Temperature: 133.80318489825424 K
Total Energy: -2899499.0511993906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1356 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899529.8542765123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8542765123 kJ/mol
Kinetic Energy: 30.25464364886284 kJ/mol
Temperature: 151.6165517761328 K
Total Energy: -2899499.5996328634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1358 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899529.356621881 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.356621881 kJ/mol
Kinetic Energy: 30.541846357285976 kJ/mol
Temperature: 153.05582453099532 K
Total Energy: -2899498.8147755237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1360 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899527.4264926245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4264926245 kJ/mol
Kinetic Energy: 29.106518864631653 kJ/mol
Temperature: 145.8628987893659 K
Total Energy: -2899498.31997376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1362 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899528.118813706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.118813706 kJ/mol
Kinetic Energy: 29.167452588677406 kJ/mol
Temperature: 146.1682588932203 K
Total Energy: -2899498.9513611174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1364 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899531.107105918 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.107105918 kJ/mol
Kinetic Energy: 31.74597242474556 kJ/mol
Temperature: 159.09011944356618 K
Total Energy: -2899499.3611334935 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1366 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899532.96527661 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.96527661 kJ/mol
Kinetic Energy: 33.29541498422623 kJ/mol
Temperature: 166.8549155115732 K
Total Energy: -2899499.669861626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1368 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899531.6200449253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6200449253 kJ/mol
Kinetic Energy: 31.642778366804123 kJ/mol
Temperature: 158.5729780946065 K
Total Energy: -2899499.9772665584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1370 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899527.6004334865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6004334865 kJ/mol
Kinetic Energy: 27.406001091003418 kJ/mol
Temperature: 137.3410122299375 K
Total Energy: -2899500.1944323955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1372 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899524.9856769834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9856769834 kJ/mol
Kinetic Energy: 24.568301111459732 kJ/mol
Temperature: 123.12030975308689 K
Total Energy: -2899500.417375872 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1374 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899526.7475680537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7475680537 kJ/mol
Kinetic Energy: 25.591825291514397 kJ/mol
Temperature: 128.24954573551813 K
Total Energy: -2899501.155742762 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1376 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899530.0331876297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0331876297 kJ/mol
Kinetic Energy: 28.866171069443226 kJ/mol
Temperature: 144.6584323161726 K
Total Energy: -2899501.16701656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1378 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899530.048568566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.048568566 kJ/mol
Kinetic Energy: 28.82515769638121 kJ/mol
Temperature: 144.45290002590534 K
Total Energy: -2899501.2234108695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1380 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899528.1332827853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1332827853 kJ/mol
Kinetic Energy: 26.99679309129715 kJ/mol
Temperature: 135.29032848714598 K
Total Energy: -2899501.136489694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1382 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899528.387991827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.387991827 kJ/mol
Kinetic Energy: 27.002552211284637 kJ/mol
Temperature: 135.3191894423072 K
Total Energy: -2899501.3854396157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1384 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899531.4927418027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4927418027 kJ/mol
Kinetic Energy: 30.131963044404984 kJ/mol
Temperature: 151.00175655879067 K
Total Energy: -2899501.3607787583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1386 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899534.5451100925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5451100925 kJ/mol
Kinetic Energy: 34.07902340590954 kJ/mol
Temperature: 170.7818501077051 K
Total Energy: -2899500.4660866866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1388 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899534.282723734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.282723734 kJ/mol
Kinetic Energy: 34.74668808281422 kJ/mol
Temperature: 174.1277502356287 K
Total Energy: -2899499.5360356513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1390 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899530.845665679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.845665679 kJ/mol
Kinetic Energy: 30.8897685687989 kJ/mol
Temperature: 154.79938385392586 K
Total Energy: -2899499.95589711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1392 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899527.9972730083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9972730083 kJ/mol
Kinetic Energy: 28.420670092105865 kJ/mol
Temperature: 142.42587182791425 K
Total Energy: -2899499.5766029162 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1394 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899529.120924534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.120924534 kJ/mol
Kinetic Energy: 29.640953194350004 kJ/mol
Temperature: 148.541135266487 K
Total Energy: -2899499.4799713395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1396 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899531.961472291 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.961472291 kJ/mol
Kinetic Energy: 31.99292914569378 kJ/mol
Temperature: 160.3277055444858 K
Total Energy: -2899499.9685431453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1398 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899531.2739739497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2739739497 kJ/mol
Kinetic Energy: 30.394099414348602 kJ/mol
Temperature: 152.3154131652686 K
Total Energy: -2899500.8798745354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1400 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899527.5528374896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5528374896 kJ/mol
Kinetic Energy: 26.88499790430069 kJ/mol
Temperature: 134.73008388620823 K
Total Energy: -2899500.6678395853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1402 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899526.319766661 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.319766661 kJ/mol
Kinetic Energy: 24.90225601196289 kJ/mol
Temperature: 124.79387401815248 K
Total Energy: -2899501.417510649 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1404 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899529.1119902194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1119902194 kJ/mol
Kinetic Energy: 28.07634773850441 kJ/mol
Temperature: 140.70035264618502 K
Total Energy: -2899501.035642481 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1406 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899532.2317614364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2317614364 kJ/mol
Kinetic Energy: 32.19008105993271 kJ/mol
Temperature: 161.31570242059823 K
Total Energy: -2899500.0416803765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1408 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899532.96509329 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.96509329 kJ/mol
Kinetic Energy: 32.846256256103516 kJ/mol
Temperature: 164.60402476076845 K
Total Energy: -2899500.118837034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.086598460940998 kJ/mol
Step: 1410 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899531.274988701 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.274988701 kJ/mol
Kinetic Energy: 30.33632656931877 kJ/mol
Temperature: 152.02589332654958 K
Total Energy: -2899500.938662132 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1412 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899529.023084431 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.023084431 kJ/mol
Kinetic Energy: 28.875295341014862 kJ/mol
Temperature: 144.70415721742134 K
Total Energy: -2899500.14778909 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1414 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899528.869664993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.869664993 kJ/mol
Kinetic Energy: 27.91572267562151 kJ/mol
Temperature: 139.89540453819282 K
Total Energy: -2899500.9539423175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1416 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899530.5403606817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5403606817 kJ/mol
Kinetic Energy: 29.476659521460533 kJ/mol
Temperature: 147.7178024766105 K
Total Energy: -2899501.0637011603 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1418 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899529.8312728936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8312728936 kJ/mol
Kinetic Energy: 28.263937532901764 kJ/mol
Temperature: 141.6404304109413 K
Total Energy: -2899501.5673353607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1420 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899525.8708140384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8708140384 kJ/mol
Kinetic Energy: 23.992167964577675 kJ/mol
Temperature: 120.23310598668348 K
Total Energy: -2899501.878646074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1422 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899523.537445516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.537445516 kJ/mol
Kinetic Energy: 21.10234721004963 kJ/mol
Temperature: 105.75120816174866 K
Total Energy: -2899502.435098306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1424 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899524.2708303663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2708303663 kJ/mol
Kinetic Energy: 22.245411276817322 kJ/mol
Temperature: 111.47950013153476 K
Total Energy: -2899502.0254190895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1426 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899526.1871468285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1871468285 kJ/mol
Kinetic Energy: 24.11030852049589 kJ/mol
Temperature: 120.82514944028101 K
Total Energy: -2899502.076838308 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1428 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899527.6767727183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6767727183 kJ/mol
Kinetic Energy: 24.777043730020523 kJ/mol
Temperature: 124.16639168359072 K
Total Energy: -2899502.8997289883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1430 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899527.6912045525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6912045525 kJ/mol
Kinetic Energy: 25.00753203779459 kJ/mol
Temperature: 125.32144883299904 K
Total Energy: -2899502.6836725147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1432 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899526.7771200985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7771200985 kJ/mol
Kinetic Energy: 23.00230496004224 kJ/mol
Temperature: 115.27255787313575 K
Total Energy: -2899503.7748151384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1434 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899526.983091344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.983091344 kJ/mol
Kinetic Energy: 23.52261554263532 kJ/mol
Temperature: 117.88001533655753 K
Total Energy: -2899503.4604758015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1436 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899529.919603268 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.919603268 kJ/mol
Kinetic Energy: 26.07125862315297 kJ/mol
Temperature: 130.6521530639411 K
Total Energy: -2899503.848344645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1438 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899532.987758164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.987758164 kJ/mol
Kinetic Energy: 29.447242453694344 kJ/mol
Temperature: 147.57038330916504 K
Total Energy: -2899503.54051571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1440 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899532.495160889 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.495160889 kJ/mol
Kinetic Energy: 28.977372363209724 kJ/mol
Temperature: 145.21570071138487 K
Total Energy: -2899503.5177885257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1442 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899530.233467738 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.233467738 kJ/mol
Kinetic Energy: 27.167978070676327 kJ/mol
Temperature: 136.14819601289076 K
Total Energy: -2899503.0654896675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1444 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899530.1169718234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1169718234 kJ/mol
Kinetic Energy: 27.241069823503494 kJ/mol
Temperature: 136.51448423150427 K
Total Energy: -2899502.875902 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1446 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899532.1041814513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1041814513 kJ/mol
Kinetic Energy: 29.696691997349262 kJ/mol
Temperature: 148.82046181248631 K
Total Energy: -2899502.407489454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.4232597243860686 kJ/mol
Step: 1448 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899534.033250215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.033250215 kJ/mol
Kinetic Energy: 30.690264796838164 kJ/mol
Temperature: 153.7996010000248 K
Total Energy: -2899503.342985418 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1450 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899534.497497001 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.497497001 kJ/mol
Kinetic Energy: 31.127325031906366 kJ/mol
Temperature: 155.989861990324 K
Total Energy: -2899503.3701719693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1452 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899532.8607986257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8607986257 kJ/mol
Kinetic Energy: 30.187201179564 kJ/mol
Temperature: 151.27857408394664 K
Total Energy: -2899502.673597446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1454 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899531.0030673784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0030673784 kJ/mol
Kinetic Energy: 28.18273927271366 kJ/mol
Temperature: 141.23351766184982 K
Total Energy: -2899502.8203281057 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1456 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899531.365233779 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.365233779 kJ/mol
Kinetic Energy: 28.386431008577347 kJ/mol
Temperature: 142.25428786081093 K
Total Energy: -2899502.9788027704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1458 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899532.8341426514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8341426514 kJ/mol
Kinetic Energy: 29.621826380491257 kJ/mol
Temperature: 148.4452841436847 K
Total Energy: -2899503.212316271 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1460 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899531.434217004 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.434217004 kJ/mol
Kinetic Energy: 28.305370807647705 kJ/mol
Temperature: 141.84806697472573 K
Total Energy: -2899503.1288461965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1462 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899527.37430175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.37430175 kJ/mol
Kinetic Energy: 24.10825315117836 kJ/mol
Temperature: 120.81484926910176 K
Total Energy: -2899503.266048599 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1464 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899524.3867861633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3867861633 kJ/mol
Kinetic Energy: 21.490224242210388 kJ/mol
Temperature: 107.69499500028857 K
Total Energy: -2899502.896561921 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1466 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899523.9595180084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9595180084 kJ/mol
Kinetic Energy: 20.57093344628811 kJ/mol
Temperature: 103.08810879217714 K
Total Energy: -2899503.388584562 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1468 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899524.7771016792 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7771016792 kJ/mol
Kinetic Energy: 21.793822064995766 kJ/mol
Temperature: 109.21642938079863 K
Total Energy: -2899502.9832796142 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1470 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899524.8895569104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8895569104 kJ/mol
Kinetic Energy: 21.6212971881032 kJ/mol
Temperature: 108.35184716216008 K
Total Energy: -2899503.2682597223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1472 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899524.468587828 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.468587828 kJ/mol
Kinetic Energy: 20.76023980230093 kJ/mol
Temperature: 104.03678884476957 K
Total Energy: -2899503.7083480256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1474 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899524.550625373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.550625373 kJ/mol
Kinetic Energy: 21.13526787608862 kJ/mol
Temperature: 105.91618507983551 K
Total Energy: -2899503.415357497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1476 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899526.9600203126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9600203126 kJ/mol
Kinetic Energy: 23.503948263823986 kJ/mol
Temperature: 117.78646710385426 K
Total Energy: -2899503.4560720487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1478 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899531.063028407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.063028407 kJ/mol
Kinetic Energy: 28.01570898294449 kJ/mol
Temperature: 140.39647073209952 K
Total Energy: -2899503.047319424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1480 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899532.9177259956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9177259956 kJ/mol
Kinetic Energy: 29.981289863586426 kJ/mol
Temperature: 150.24668079633958 K
Total Energy: -2899502.936436132 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1482 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899531.988942254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.988942254 kJ/mol
Kinetic Energy: 28.937835782766342 kJ/mol
Temperature: 145.01756914304065 K
Total Energy: -2899503.051106471 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1484 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899531.3663737373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3663737373 kJ/mol
Kinetic Energy: 28.974423423409462 kJ/mol
Temperature: 145.20092254744085 K
Total Energy: -2899502.391950314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1486 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899532.4335797713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4335797713 kJ/mol
Kinetic Energy: 29.730459094047546 kJ/mol
Temperature: 148.98968048927205 K
Total Energy: -2899502.7031206773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1488 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899533.3665698105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3665698105 kJ/mol
Kinetic Energy: 30.42140692472458 kJ/mol
Temperature: 152.45226060623827 K
Total Energy: -2899502.945162886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1490 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899533.106621943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.106621943 kJ/mol
Kinetic Energy: 29.8626589179039 kJ/mol
Temperature: 149.65217982891528 K
Total Energy: -2899503.243963025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1492 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899531.949367458 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.949367458 kJ/mol
Kinetic Energy: 29.662341713905334 kJ/mol
Temperature: 148.6483205838952 K
Total Energy: -2899502.287025744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1494 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899530.3612908395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3612908395 kJ/mol
Kinetic Energy: 27.277535811066628 kJ/mol
Temperature: 136.69722798996997 K
Total Energy: -2899503.0837550284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1496 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899530.202350594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.202350594 kJ/mol
Kinetic Energy: 27.21390289068222 kJ/mol
Temperature: 136.3783412736 K
Total Energy: -2899502.9884477034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1498 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899531.7457327545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7457327545 kJ/mol
Kinetic Energy: 29.35941080749035 kJ/mol
Temperature: 147.13022835348863 K
Total Energy: -2899502.386321947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1500 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899532.395246668 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.395246668 kJ/mol
Kinetic Energy: 30.02689979225397 kJ/mol
Temperature: 150.47524802693025 K
Total Energy: -2899502.3683468755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1502 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899530.7489831946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7489831946 kJ/mol
Kinetic Energy: 28.004451729357243 kJ/mol
Temperature: 140.34005671542238 K
Total Energy: -2899502.744531465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1504 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899529.204407229 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.204407229 kJ/mol
Kinetic Energy: 27.139485612511635 kJ/mol
Temperature: 136.00541038603976 K
Total Energy: -2899502.0649216166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1506 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899529.635262737 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.635262737 kJ/mol
Kinetic Energy: 27.900234147906303 kJ/mol
Temperature: 139.81778613384066 K
Total Energy: -2899501.735028589 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1508 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899530.503308289 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.503308289 kJ/mol
Kinetic Energy: 30.307808935642242 kJ/mol
Temperature: 151.8829815364445 K
Total Energy: -2899500.1954993536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1510 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899530.0191018283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0191018283 kJ/mol
Kinetic Energy: 30.70853714644909 kJ/mol
Temperature: 153.8911701050194 K
Total Energy: -2899499.310564682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1512 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899528.4440831887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4440831887 kJ/mol
Kinetic Energy: 29.333963871002197 kJ/mol
Temperature: 147.00270489598643 K
Total Energy: -2899499.1101193177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1514 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899527.164547992 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.164547992 kJ/mol
Kinetic Energy: 27.938499599695206 kJ/mol
Temperature: 140.00954763398337 K
Total Energy: -2899499.2260483922 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1516 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899527.4871533853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4871533853 kJ/mol
Kinetic Energy: 29.168790847063065 kJ/mol
Temperature: 146.17496537187444 K
Total Energy: -2899498.3183625382 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1518 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899542.7779837903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.7779837903 kJ/mol
Kinetic Energy: 42.73776237666607 kJ/mol
Temperature: 214.173805429085 K
Total Energy: -2899500.0402214136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1520 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899539.190856161 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.190856161 kJ/mol
Kinetic Energy: 38.162005588412285 kJ/mol
Temperature: 191.2430952196674 K
Total Energy: -2899501.0288505726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1522 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899535.5071255644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5071255644 kJ/mol
Kinetic Energy: 33.52170855551958 kJ/mol
Temperature: 167.98895137617657 K
Total Energy: -2899501.985417009 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1524 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899533.606975437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.606975437 kJ/mol
Kinetic Energy: 31.464730598032475 kJ/mol
Temperature: 157.6807187420953 K
Total Energy: -2899502.142244839 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1526 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899532.3514545704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3514545704 kJ/mol
Kinetic Energy: 29.636847883462906 kJ/mol
Temperature: 148.52056212446308 K
Total Energy: -2899502.714606687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1528 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899530.192577907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.192577907 kJ/mol
Kinetic Energy: 27.55753257870674 kJ/mol
Temperature: 138.10038926698778 K
Total Energy: -2899502.635045328 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1530 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899527.3140245816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3140245816 kJ/mol
Kinetic Energy: 24.410953283309937 kJ/mol
Temperature: 122.33178500923547 K
Total Energy: -2899502.9030712983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1532 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899525.5140725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5140725 kJ/mol
Kinetic Energy: 22.513746295124292 kJ/mol
Temperature: 112.82422032287694 K
Total Energy: -2899503.000326205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1534 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899526.159393657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.159393657 kJ/mol
Kinetic Energy: 23.543269991874695 kJ/mol
Temperature: 117.98352197206295 K
Total Energy: -2899502.616123665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1536 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899528.407001491 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.407001491 kJ/mol
Kinetic Energy: 26.1140418946743 kJ/mol
Temperature: 130.86655493153705 K
Total Energy: -2899502.2929595965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1538 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899529.5419238573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5419238573 kJ/mol
Kinetic Energy: 28.45493096113205 kJ/mol
Temperature: 142.59756496973046 K
Total Energy: -2899501.086992896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1540 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899528.6332310596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6332310596 kJ/mol
Kinetic Energy: 27.63358448445797 kJ/mol
Temperature: 138.48151184241226 K
Total Energy: -2899500.999646575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1542 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899527.4579132986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4579132986 kJ/mol
Kinetic Energy: 26.973464339971542 kJ/mol
Temperature: 135.1734199928903 K
Total Energy: -2899500.4844489587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1544 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899527.695167139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.695167139 kJ/mol
Kinetic Energy: 26.9733612164855 kJ/mol
Temperature: 135.1729032052017 K
Total Energy: -2899500.7218059227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1546 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899528.7934485767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7934485767 kJ/mol
Kinetic Energy: 29.437232226133347 kJ/mol
Temperature: 147.5202185740286 K
Total Energy: -2899499.3562163506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1548 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899529.153335339 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.153335339 kJ/mol
Kinetic Energy: 29.62533324956894 kJ/mol
Temperature: 148.462858285468 K
Total Energy: -2899499.5280020894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1550 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899528.484093799 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.484093799 kJ/mol
Kinetic Energy: 29.250905454158783 kJ/mol
Temperature: 146.58647025432484 K
Total Energy: -2899499.2331883446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1552 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899527.673779574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.673779574 kJ/mol
Kinetic Energy: 28.412407733500004 kJ/mol
Temperature: 142.38446627259196 K
Total Energy: -2899499.2613718407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1554 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899528.342796162 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.342796162 kJ/mol
Kinetic Energy: 29.384914934635162 kJ/mol
Temperature: 147.25803841328096 K
Total Energy: -2899498.957881227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1556 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899530.649816547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.649816547 kJ/mol
Kinetic Energy: 30.72335946559906 kJ/mol
Temperature: 153.96544990632614 K
Total Energy: -2899499.9264570815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1558 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899532.828454913 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.828454913 kJ/mol
Kinetic Energy: 33.220445930957794 kJ/mol
Temperature: 166.47921948690995 K
Total Energy: -2899499.608008982 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1560 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899532.9399702786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9399702786 kJ/mol
Kinetic Energy: 33.52474746108055 kJ/mol
Temperature: 168.004180389867 K
Total Energy: -2899499.4152228176 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1562 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899531.3846753403 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3846753403 kJ/mol
Kinetic Energy: 31.41003853082657 kJ/mol
Temperature: 157.40663775355324 K
Total Energy: -2899499.9746368094 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1564 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899530.2642717445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2642717445 kJ/mol
Kinetic Energy: 30.3132763504982 kJ/mol
Temperature: 151.91038065564123 K
Total Energy: -2899499.950995394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1566 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899530.232416628 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.232416628 kJ/mol
Kinetic Energy: 30.639627516269684 kJ/mol
Temperature: 153.54583995890272 K
Total Energy: -2899499.5927891117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1568 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899530.313662226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.313662226 kJ/mol
Kinetic Energy: 30.572516351938248 kJ/mol
Temperature: 153.20952255124433 K
Total Energy: -2899499.741145874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1570 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899529.77034014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.77034014 kJ/mol
Kinetic Energy: 30.4510697722435 kJ/mol
Temperature: 152.6009114615872 K
Total Energy: -2899499.3192703677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1572 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899528.736575632 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.736575632 kJ/mol
Kinetic Energy: 29.237707629799843 kJ/mol
Temperature: 146.5203313619461 K
Total Energy: -2899499.498868002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1574 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899527.8224589536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8224589536 kJ/mol
Kinetic Energy: 28.44606962800026 kJ/mol
Temperature: 142.5531577445397 K
Total Energy: -2899499.3763893256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.37975804450966766 kJ/mol
Step: 1576 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899527.95454892 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.95454892 kJ/mol
Kinetic Energy: 28.75834073126316 kJ/mol
Temperature: 144.11805695292384 K
Total Energy: -2899499.196208189 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1578 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899528.9395633396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9395633396 kJ/mol
Kinetic Energy: 29.435200959444046 kJ/mol
Temperature: 147.51003918951017 K
Total Energy: -2899499.50436238 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1580 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899529.3474489 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3474489 kJ/mol
Kinetic Energy: 29.89516630768776 kJ/mol
Temperature: 149.81508567581514 K
Total Energy: -2899499.452282592 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1582 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899528.1138191526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1138191526 kJ/mol
Kinetic Energy: 28.886602714657784 kJ/mol
Temperature: 144.7608224031456 K
Total Energy: -2899499.227216438 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1584 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899526.812935346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.812935346 kJ/mol
Kinetic Energy: 28.20794377475977 kJ/mol
Temperature: 141.359826195965 K
Total Energy: -2899498.604991571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1586 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899526.8059470095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8059470095 kJ/mol
Kinetic Energy: 27.898846615105867 kJ/mol
Temperature: 139.81083272394034 K
Total Energy: -2899498.9071003944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1588 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899527.9279016955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9279016955 kJ/mol
Kinetic Energy: 29.03105080127716 kJ/mol
Temperature: 145.4847020514426 K
Total Energy: -2899498.896850894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1590 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899528.847458843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.847458843 kJ/mol
Kinetic Energy: 29.813196539878845 kJ/mol
Temperature: 149.40430663345333 K
Total Energy: -2899499.0342623033 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1592 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899528.9890324753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9890324753 kJ/mol
Kinetic Energy: 29.907587587833405 kJ/mol
Temperature: 149.87733303480522 K
Total Energy: -2899499.0814448874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1594 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899528.8035762897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8035762897 kJ/mol
Kinetic Energy: 29.18754032254219 kJ/mol
Temperature: 146.26892552069486 K
Total Energy: -2899499.616035967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1596 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899529.394501835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.394501835 kJ/mol
Kinetic Energy: 29.48150822520256 kJ/mol
Temperature: 147.74210101902543 K
Total Energy: -2899499.91299361 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1598 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899530.9592446173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9592446173 kJ/mol
Kinetic Energy: 30.839129835367203 kJ/mol
Temperature: 154.5456155320004 K
Total Energy: -2899500.120114782 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1600 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899532.24333212 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.24333212 kJ/mol
Kinetic Energy: 32.58469195663929 kJ/mol
Temperature: 163.29323499861582 K
Total Energy: -2899499.6586401635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1602 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899531.2417096766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2417096766 kJ/mol
Kinetic Energy: 31.08939515054226 kJ/mol
Temperature: 155.79978215040097 K
Total Energy: -2899500.152314526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1604 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899528.56768366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.56768366 kJ/mol
Kinetic Energy: 28.33952608332038 kJ/mol
Temperature: 142.01923095148766 K
Total Energy: -2899500.2281575766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1606 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899527.0242925747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0242925747 kJ/mol
Kinetic Energy: 26.717931419610977 kJ/mol
Temperature: 133.8928555711107 K
Total Energy: -2899500.306361155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1608 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899527.0258551626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0258551626 kJ/mol
Kinetic Energy: 25.913009747862816 kJ/mol
Temperature: 129.8591128591907 K
Total Energy: -2899501.112845415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1610 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899526.934623767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.934623767 kJ/mol
Kinetic Energy: 26.46958117187023 kJ/mol
Temperature: 132.6482860223097 K
Total Energy: -2899500.4650425953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1612 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899525.667787367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.667787367 kJ/mol
Kinetic Energy: 24.481837332248688 kJ/mol
Temperature: 122.68700965510328 K
Total Energy: -2899501.1859500348 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1614 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899524.1978359986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1978359986 kJ/mol
Kinetic Energy: 23.434483140707016 kJ/mol
Temperature: 117.43835318924548 K
Total Energy: -2899500.763352858 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.5428284791250487 kJ/mol
Step: 1616 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899524.39846892 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.39846892 kJ/mol
Kinetic Energy: 23.57735988497734 kJ/mol
Temperature: 118.15435829400504 K
Total Energy: -2899500.821109035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1618 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899527.036998027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.036998027 kJ/mol
Kinetic Energy: 25.22708970308304 kJ/mol
Temperature: 126.42172872766255 K
Total Energy: -2899501.809908324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1620 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899530.1838821187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1838821187 kJ/mol
Kinetic Energy: 28.41874846816063 kJ/mol
Temperature: 142.4162419013559 K
Total Energy: -2899501.7651336505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1622 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899531.4315129556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4315129556 kJ/mol
Kinetic Energy: 29.489860147237778 kJ/mol
Temperature: 147.78395540787162 K
Total Energy: -2899501.9416528083 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1624 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899530.9052595203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9052595203 kJ/mol
Kinetic Energy: 28.599350154399872 kJ/mol
Temperature: 143.3212998233843 K
Total Energy: -2899502.305909366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1626 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899531.0014994796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0014994796 kJ/mol
Kinetic Energy: 29.83666428923607 kJ/mol
Temperature: 149.5219116952344 K
Total Energy: -2899501.1648351904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1628 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899532.418052435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.418052435 kJ/mol
Kinetic Energy: 30.538350582122803 kJ/mol
Temperature: 153.0383059846797 K
Total Energy: -2899501.879701853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1630 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899533.5831628796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5831628796 kJ/mol
Kinetic Energy: 31.62850856781006 kJ/mol
Temperature: 158.50146716414807 K
Total Energy: -2899501.9546543118 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1632 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899532.5469055427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5469055427 kJ/mol
Kinetic Energy: 30.611811757087708 kJ/mol
Temperature: 153.40644550623117 K
Total Energy: -2899501.9350937856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1634 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899530.0839424827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0839424827 kJ/mol
Kinetic Energy: 28.43054322898388 kJ/mol
Temperature: 142.4753495539133 K
Total Energy: -2899501.6533992537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1636 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899528.1565063423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1565063423 kJ/mol
Kinetic Energy: 26.471905767917633 kJ/mol
Temperature: 132.65993538235736 K
Total Energy: -2899501.6846005744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1638 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899528.2211698457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2211698457 kJ/mol
Kinetic Energy: 26.537770628929138 kJ/mol
Temperature: 132.990007130208 K
Total Energy: -2899501.6833992167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1640 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899529.0838376703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0838376703 kJ/mol
Kinetic Energy: 27.785280972719193 kJ/mol
Temperature: 139.24171575469927 K
Total Energy: -2899501.2985566976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1642 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899528.2867553923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2867553923 kJ/mol
Kinetic Energy: 27.150388151407242 kJ/mol
Temperature: 136.0600468039114 K
Total Energy: -2899501.136367241 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1644 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899525.7112683733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7112683733 kJ/mol
Kinetic Energy: 24.359769448637962 kJ/mol
Temperature: 122.07528499523065 K
Total Energy: -2899501.3514989247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1646 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899523.886115562 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.886115562 kJ/mol
Kinetic Energy: 21.824354022741318 kJ/mol
Temperature: 109.36943565005375 K
Total Energy: -2899502.0617615394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1648 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899524.202955016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.202955016 kJ/mol
Kinetic Energy: 22.443772166967392 kJ/mol
Temperature: 112.47355560681478 K
Total Energy: -2899501.759182849 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1650 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899525.384207845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.384207845 kJ/mol
Kinetic Energy: 23.291899010539055 kJ/mol
Temperature: 116.72381447561968 K
Total Energy: -2899502.0923088347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1652 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899525.309014348 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.309014348 kJ/mol
Kinetic Energy: 23.191195636987686 kJ/mol
Temperature: 116.21915481321257 K
Total Energy: -2899502.117818711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1654 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899523.8646689914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8646689914 kJ/mol
Kinetic Energy: 21.725793164223433 kJ/mol
Temperature: 108.87551287634629 K
Total Energy: -2899502.138875827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1656 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899522.519964625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.519964625 kJ/mol
Kinetic Energy: 20.607214406132698 kJ/mol
Temperature: 103.2699253123321 K
Total Energy: -2899501.912750219 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1658 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899522.9272057205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9272057205 kJ/mol
Kinetic Energy: 20.732991352677345 kJ/mol
Temperature: 103.90023737779076 K
Total Energy: -2899502.194214368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1660 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899524.8253683173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8253683173 kJ/mol
Kinetic Energy: 22.645519748330116 kJ/mol
Temperature: 113.48458297075932 K
Total Energy: -2899502.179848569 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1662 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899526.0759468195 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0759468195 kJ/mol
Kinetic Energy: 23.647114291787148 kJ/mol
Temperature: 118.50392190990603 K
Total Energy: -2899502.4288325277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1664 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899525.2099795723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2099795723 kJ/mol
Kinetic Energy: 22.653366670012474 kJ/mol
Temperature: 113.52390662703318 K
Total Energy: -2899502.5566129023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1666 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899524.25331847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.25331847 kJ/mol
Kinetic Energy: 21.54848887771368 kJ/mol
Temperature: 107.98697937227553 K
Total Energy: -2899502.7048295923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1668 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899525.398408402 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.398408402 kJ/mol
Kinetic Energy: 23.394575148820877 kJ/mol
Temperature: 117.23836034886332 K
Total Energy: -2899502.0038332534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1670 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899527.7977055567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7977055567 kJ/mol
Kinetic Energy: 25.82382196187973 kJ/mol
Temperature: 129.4121618149727 K
Total Energy: -2899501.973883595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1672 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899529.3467601826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3467601826 kJ/mol
Kinetic Energy: 27.074423104524612 kJ/mol
Temperature: 135.67935950851538 K
Total Energy: -2899502.272337078 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1674 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899529.26180404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.26180404 kJ/mol
Kinetic Energy: 27.329325705766678 kJ/mol
Temperature: 136.9567651817612 K
Total Energy: -2899501.9324783343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1676 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899528.3495857688 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3495857688 kJ/mol
Kinetic Energy: 26.30540519952774 kJ/mol
Temperature: 131.82554307084882 K
Total Energy: -2899502.0441805692 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1678 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899527.902051447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.902051447 kJ/mol
Kinetic Energy: 25.505213901400566 kJ/mol
Temperature: 127.81550590791335 K
Total Energy: -2899502.3968375456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1680 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899528.462565047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.462565047 kJ/mol
Kinetic Energy: 26.284389585256577 kJ/mol
Temperature: 131.7202265116379 K
Total Energy: -2899502.178175462 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1682 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899528.503217945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.503217945 kJ/mol
Kinetic Energy: 27.266482084989548 kJ/mol
Temperature: 136.64183392049964 K
Total Energy: -2899501.23673586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1684 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899526.7090992904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7090992904 kJ/mol
Kinetic Energy: 26.063163101673126 kJ/mol
Temperature: 130.61158358753778 K
Total Energy: -2899500.6459361888 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1686 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899524.0598978247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0598978247 kJ/mol
Kinetic Energy: 22.975439678877592 kJ/mol
Temperature: 115.13792659669588 K
Total Energy: -2899501.084458146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1688 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899522.727213441 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.727213441 kJ/mol
Kinetic Energy: 21.644134148955345 kJ/mol
Temperature: 108.46629112314784 K
Total Energy: -2899501.083079292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1690 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899522.872212284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.872212284 kJ/mol
Kinetic Energy: 22.171439811587334 kJ/mol
Temperature: 111.10880336781928 K
Total Energy: -2899500.700772472 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1692 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899522.9770256975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9770256975 kJ/mol
Kinetic Energy: 22.75875374674797 kJ/mol
Temperature: 114.05203795661846 K
Total Energy: -2899500.2182719507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1694 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899522.574823903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.574823903 kJ/mol
Kinetic Energy: 23.33910435438156 kJ/mol
Temperature: 116.96037688705884 K
Total Energy: -2899499.2357195485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1696 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899522.4767114106 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4767114106 kJ/mol
Kinetic Energy: 23.160433799028397 kJ/mol
Temperature: 116.06499653417897 K
Total Energy: -2899499.3162776115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1698 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899523.946303535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.946303535 kJ/mol
Kinetic Energy: 24.86965298652649 kJ/mol
Temperature: 124.6304889077044 K
Total Energy: -2899499.0766505483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1700 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899526.849062742 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.849062742 kJ/mol
Kinetic Energy: 27.844467222690582 kJ/mol
Temperature: 139.53831865762456 K
Total Energy: -2899499.0045955195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1702 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899529.6688974355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6688974355 kJ/mol
Kinetic Energy: 31.10249161720276 kJ/mol
Temperature: 155.8654131040675 K
Total Energy: -2899498.5664058183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1704 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899530.8173223836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8173223836 kJ/mol
Kinetic Energy: 31.934487998485565 kJ/mol
Temperature: 160.03483661089706 K
Total Energy: -2899498.882834385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1706 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899530.774700884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.774700884 kJ/mol
Kinetic Energy: 31.513712644577026 kJ/mol
Temperature: 157.9261848292922 K
Total Energy: -2899499.260988239 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1708 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899531.101129505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.101129505 kJ/mol
Kinetic Energy: 32.33966901898384 kJ/mol
Temperature: 162.06533975897798 K
Total Energy: -2899498.761460486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1710 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899531.778515815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.778515815 kJ/mol
Kinetic Energy: 33.179393738508224 kJ/mol
Temperature: 166.27349265917758 K
Total Energy: -2899498.5991220763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1712 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899531.2976494376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2976494376 kJ/mol
Kinetic Energy: 32.56642405688763 kJ/mol
Temperature: 163.20168819341512 K
Total Energy: -2899498.7312253807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1714 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899528.6425610087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6425610087 kJ/mol
Kinetic Energy: 30.386908162385225 kJ/mol
Temperature: 152.27937529821273 K
Total Energy: -2899498.2556528463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1716 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899525.1792220287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1792220287 kJ/mol
Kinetic Energy: 27.09794119000435 kJ/mol
Temperature: 135.7972168221297 K
Total Energy: -2899498.0812808387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1718 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899522.6854682253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6854682253 kJ/mol
Kinetic Energy: 25.95438952744007 kJ/mol
Temperature: 130.06648134006176 K
Total Energy: -2899496.731078698 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1720 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899522.375024702 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.375024702 kJ/mol
Kinetic Energy: 24.967453241348267 kJ/mol
Temperature: 125.12060003150415 K
Total Energy: -2899497.4075714606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1722 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899523.306486175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.306486175 kJ/mol
Kinetic Energy: 25.10186931490898 kJ/mol
Temperature: 125.79420576995179 K
Total Energy: -2899498.20461686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1724 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899523.656127305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.656127305 kJ/mol
Kinetic Energy: 25.780751332640648 kJ/mol
Temperature: 129.19631989781618 K
Total Energy: -2899497.875375972 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1726 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899522.918359537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.918359537 kJ/mol
Kinetic Energy: 25.826078981161118 kJ/mol
Temperature: 129.42347252432057 K
Total Energy: -2899497.092280556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1728 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899522.925608802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.925608802 kJ/mol
Kinetic Energy: 25.739905446767807 kJ/mol
Temperature: 128.99162694416063 K
Total Energy: -2899497.1857033554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1730 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899524.933452926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.933452926 kJ/mol
Kinetic Energy: 27.733103930950165 kJ/mol
Temperature: 138.98023843416914 K
Total Energy: -2899497.200348995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1732 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899527.3737515993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3737515993 kJ/mol
Kinetic Energy: 30.502015978097916 kJ/mol
Temperature: 152.85622063486227 K
Total Energy: -2899496.8717356212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1734 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899527.977561435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.977561435 kJ/mol
Kinetic Energy: 31.548258274793625 kJ/mol
Temperature: 158.0993050085666 K
Total Energy: -2899496.4293031604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1736 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899526.784299247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.784299247 kJ/mol
Kinetic Energy: 29.93650335073471 kJ/mol
Temperature: 150.0222399890551 K
Total Energy: -2899496.847795896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1738 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899525.7237403523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7237403523 kJ/mol
Kinetic Energy: 28.848302841186523 kJ/mol
Temperature: 144.56888840396948 K
Total Energy: -2899496.875437511 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1740 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899526.2591761597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2591761597 kJ/mol
Kinetic Energy: 30.006789684295654 kJ/mol
Temperature: 150.37446927508398 K
Total Energy: -2899496.2523864754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1742 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899527.8700493737 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8700493737 kJ/mol
Kinetic Energy: 31.475791037082672 kJ/mol
Temperature: 157.73614645261088 K
Total Energy: -2899496.3942583366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1744 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899528.4034542367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4034542367 kJ/mol
Kinetic Energy: 31.598204016685486 kJ/mol
Temperature: 158.34960050863702 K
Total Energy: -2899496.80525022 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1746 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899527.355491192 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.355491192 kJ/mol
Kinetic Energy: 30.21462793648243 kJ/mol
Temperature: 151.41601911085348 K
Total Energy: -2899497.1408632556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1748 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899526.533732603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.533732603 kJ/mol
Kinetic Energy: 29.641056418418884 kJ/mol
Temperature: 148.54165255823122 K
Total Energy: -2899496.8926761844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1750 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899527.6901786397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6901786397 kJ/mol
Kinetic Energy: 31.547757744789124 kJ/mol
Temperature: 158.09679667846615 K
Total Energy: -2899496.142420895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1752 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899529.804471091 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.804471091 kJ/mol
Kinetic Energy: 33.65483978390694 kJ/mol
Temperature: 168.6561183081715 K
Total Energy: -2899496.149631307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1754 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899530.4104151404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4104151404 kJ/mol
Kinetic Energy: 34.58679300546646 kJ/mol
Temperature: 173.32646033928066 K
Total Energy: -2899495.823622135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1756 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899528.7451902255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7451902255 kJ/mol
Kinetic Energy: 32.87555080652237 kJ/mol
Temperature: 164.75082995113485 K
Total Energy: -2899495.869639419 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1758 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899526.2242219346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2242219346 kJ/mol
Kinetic Energy: 30.570699781179428 kJ/mol
Temperature: 153.20041908277497 K
Total Energy: -2899495.6535221534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1760 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899524.631419416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.631419416 kJ/mol
Kinetic Energy: 29.08920130133629 kJ/mol
Temperature: 145.77611445098526 K
Total Energy: -2899495.5422181147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1762 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899524.2596746353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2596746353 kJ/mol
Kinetic Energy: 28.41716906428337 kJ/mol
Temperature: 142.40832695869418 K
Total Energy: -2899495.842505571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.013401796927107 kJ/mol
Step: 1764 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899523.6562154493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6562154493 kJ/mol
Kinetic Energy: 28.460524290800095 kJ/mol
Temperature: 142.6255950918849 K
Total Energy: -2899495.1956911585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1766 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899521.42678883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.42678883 kJ/mol
Kinetic Energy: 25.32881909608841 kJ/mol
Temperature: 126.93153013073851 K
Total Energy: -2899496.097969734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1768 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899519.0004329495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0004329495 kJ/mol
Kinetic Energy: 23.397182762622833 kJ/mol
Temperature: 117.25142800940512 K
Total Energy: -2899495.603250187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1770 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899519.086649343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.086649343 kJ/mol
Kinetic Energy: 23.734278708696365 kJ/mol
Temperature: 118.94073314730593 K
Total Energy: -2899495.352370634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1772 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899521.4957552548 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4957552548 kJ/mol
Kinetic Energy: 25.784341603517532 kJ/mol
Temperature: 129.21431199504968 K
Total Energy: -2899495.7114136512 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1774 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899523.4397149556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4397149556 kJ/mol
Kinetic Energy: 27.93685871362686 kJ/mol
Temperature: 140.0013245826585 K
Total Energy: -2899495.502856242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1776 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899523.598064454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.598064454 kJ/mol
Kinetic Energy: 26.422381460666656 kJ/mol
Temperature: 132.4117518379851 K
Total Energy: -2899497.175682993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1778 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899523.125069899 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.125069899 kJ/mol
Kinetic Energy: 26.88390375673771 kJ/mol
Temperature: 134.72460073186807 K
Total Energy: -2899496.2411661423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1780 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899524.226718385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.226718385 kJ/mol
Kinetic Energy: 27.406022906303406 kJ/mol
Temperature: 137.34112155400024 K
Total Energy: -2899496.8206954785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1782 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899526.7889496037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7889496037 kJ/mol
Kinetic Energy: 28.918171405792236 kJ/mol
Temperature: 144.91902410432715 K
Total Energy: -2899497.870778198 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1784 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899528.793896885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.793896885 kJ/mol
Kinetic Energy: 30.61883533000946 kJ/mol
Temperature: 153.44164307523587 K
Total Energy: -2899498.175061555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1786 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899528.446506986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.446506986 kJ/mol
Kinetic Energy: 30.37289297580719 kJ/mol
Temperature: 152.20914031920842 K
Total Energy: -2899498.07361401 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1788 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899526.6317547504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6317547504 kJ/mol
Kinetic Energy: 28.521940171718597 kJ/mol
Temperature: 142.9333714516804 K
Total Energy: -2899498.1098145787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1790 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899525.6551545938 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6551545938 kJ/mol
Kinetic Energy: 27.594530373811722 kJ/mol
Temperature: 138.2857980981821 K
Total Energy: -2899498.06062422 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1792 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899526.3152710786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3152710786 kJ/mol
Kinetic Energy: 28.3351518958807 kJ/mol
Temperature: 141.9973103754556 K
Total Energy: -2899497.9801191827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1794 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899526.874989144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.874989144 kJ/mol
Kinetic Energy: 29.354776859283447 kJ/mol
Temperature: 147.10700602582236 K
Total Energy: -2899497.5202122848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1796 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899525.5384496213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5384496213 kJ/mol
Kinetic Energy: 27.74376255273819 kJ/mol
Temperature: 139.0336524985006 K
Total Energy: -2899497.7946870686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1798 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899523.053249388 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.053249388 kJ/mol
Kinetic Energy: 24.723380148410797 kJ/mol
Temperature: 123.8974647944145 K
Total Energy: -2899498.3298692396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1800 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899521.4712913884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4712913884 kJ/mol
Kinetic Energy: 22.983245691284537 kJ/mol
Temperature: 115.17704524234905 K
Total Energy: -2899498.488045697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1802 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899521.860390279 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.860390279 kJ/mol
Kinetic Energy: 24.2348791398108 kJ/mol
Temperature: 121.44941618003664 K
Total Energy: -2899497.625511139 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1804 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899523.3974504266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3974504266 kJ/mol
Kinetic Energy: 25.185222625732422 kJ/mol
Temperature: 126.21191822800778 K
Total Energy: -2899498.212227801 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1806 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899524.249202765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.249202765 kJ/mol
Kinetic Energy: 26.403212040662766 kJ/mol
Temperature: 132.31568720095711 K
Total Energy: -2899497.8459907244 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1808 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899523.5726568685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5726568685 kJ/mol
Kinetic Energy: 25.760962679982185 kJ/mol
Temperature: 129.09715207038468 K
Total Energy: -2899497.8116941885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1810 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899523.1387798823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1387798823 kJ/mol
Kinetic Energy: 25.799672409892082 kJ/mol
Temperature: 129.29114000285682 K
Total Energy: -2899497.3391074724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1812 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899524.6580279134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6580279134 kJ/mol
Kinetic Energy: 27.29441860318184 kJ/mol
Temperature: 136.78183353861135 K
Total Energy: -2899497.3636093102 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1814 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899542.5112613826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.5112613826 kJ/mol
Kinetic Energy: 59.29082840681076 kJ/mol
Temperature: 297.12698187172043 K
Total Energy: -2899483.220432976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1816 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899534.4518031874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4518031874 kJ/mol
Kinetic Energy: 52.26923426985741 kJ/mol
Temperature: 261.939329246488 K
Total Energy: -2899482.1825689175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1818 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899525.7032537423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7032537423 kJ/mol
Kinetic Energy: 43.463165402412415 kJ/mol
Temperature: 217.80905252331968 K
Total Energy: -2899482.24008834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1820 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899523.002264064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.002264064 kJ/mol
Kinetic Energy: 39.78060533106327 kJ/mol
Temperature: 199.3544620080084 K
Total Energy: -2899483.2216587327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1822 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899526.040014036 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.040014036 kJ/mol
Kinetic Energy: 42.09694704413414 kJ/mol
Temperature: 210.96245671278905 K
Total Energy: -2899483.943066992 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1824 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899528.3906958043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3906958043 kJ/mol
Kinetic Energy: 43.7313217818737 kJ/mol
Temperature: 219.15287749321718 K
Total Energy: -2899484.6593740224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1826 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899523.8292428907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8292428907 kJ/mol
Kinetic Energy: 39.2498799264431 kJ/mol
Temperature: 196.69481224573042 K
Total Energy: -2899484.5793629643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1828 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899515.0673335996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.0673335996 kJ/mol
Kinetic Energy: 31.3662169277668 kJ/mol
Temperature: 157.18703244514717 K
Total Energy: -2899483.701116672 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1830 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899513.5593131687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.5593131687 kJ/mol
Kinetic Energy: 30.855979055166245 kJ/mol
Temperature: 154.63005283807803 K
Total Energy: -2899482.7033341136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1832 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899521.213471702 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.213471702 kJ/mol
Kinetic Energy: 39.46784222126007 kJ/mol
Temperature: 197.78709718357015 K
Total Energy: -2899481.7456294806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1834 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899526.01781741 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.01781741 kJ/mol
Kinetic Energy: 43.55995815992355 kJ/mol
Temperature: 218.29411472735902 K
Total Energy: -2899482.4578592503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1836 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899522.5051516835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5051516835 kJ/mol
Kinetic Energy: 40.2879753112793 kJ/mol
Temperature: 201.8970696079485 K
Total Energy: -2899482.217176372 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.17584164496364116 kJ/mol
Step: 1838 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899516.2960747257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.2960747257 kJ/mol
Kinetic Energy: 34.62086737155914 kJ/mol
Temperature: 173.49721884997044 K
Total Energy: -2899481.675207354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1840 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899514.802998618 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.802998618 kJ/mol
Kinetic Energy: 33.17518299818039 kJ/mol
Temperature: 166.25239117352334 K
Total Energy: -2899481.62781562 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1842 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899519.696795147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.696795147 kJ/mol
Kinetic Energy: 38.18293833732605 kJ/mol
Temperature: 191.34799651172474 K
Total Energy: -2899481.5138568096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1844 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899526.122882872 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.122882872 kJ/mol
Kinetic Energy: 44.47424194216728 kJ/mol
Temperature: 222.8759090468517 K
Total Energy: -2899481.6486409297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1846 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899526.808232996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.808232996 kJ/mol
Kinetic Energy: 45.30494210124016 kJ/mol
Temperature: 227.0388367329376 K
Total Energy: -2899481.503290895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1848 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899520.462160341 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.462160341 kJ/mol
Kinetic Energy: 38.61640164256096 kJ/mol
Temperature: 193.52023203444168 K
Total Energy: -2899481.8457586984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1850 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899516.3579223617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3579223617 kJ/mol
Kinetic Energy: 34.52599433064461 kJ/mol
Temperature: 173.02177701410142 K
Total Energy: -2899481.831928031 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1852 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899521.6077396255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6077396255 kJ/mol
Kinetic Energy: 40.72502988576889 kJ/mol
Temperature: 204.0873022311177 K
Total Energy: -2899480.8827097397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1854 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899528.7278862083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7278862083 kJ/mol
Kinetic Energy: 46.82512581348419 kJ/mol
Temperature: 234.6570065316536 K
Total Energy: -2899481.902760395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1856 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899527.929409639 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.929409639 kJ/mol
Kinetic Energy: 45.10480269789696 kJ/mol
Temperature: 226.03586850889874 K
Total Energy: -2899482.824606941 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1858 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899521.216344855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.216344855 kJ/mol
Kinetic Energy: 39.187832683324814 kJ/mol
Temperature: 196.38387191015772 K
Total Energy: -2899482.0285121715 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1860 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899516.7567061395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.7567061395 kJ/mol
Kinetic Energy: 34.676471680402756 kJ/mol
Temperature: 173.77587139893478 K
Total Energy: -2899482.080234459 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1862 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899518.8652069047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8652069047 kJ/mol
Kinetic Energy: 36.211188454180956 kJ/mol
Temperature: 181.4668714283464 K
Total Energy: -2899482.6540184505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1864 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899524.9828926385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9828926385 kJ/mol
Kinetic Energy: 42.660366512835026 kJ/mol
Temperature: 213.78594781185475 K
Total Energy: -2899482.3225261257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1866 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899528.083940188 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.083940188 kJ/mol
Kinetic Energy: 45.38897351920605 kJ/mol
Temperature: 227.45994742195165 K
Total Energy: -2899482.6949666687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1868 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899523.3007756197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3007756197 kJ/mol
Kinetic Energy: 41.043406665325165 kJ/mol
Temperature: 205.68279910895734 K
Total Energy: -2899482.2573689544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1870 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899516.1843739 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.1843739 kJ/mol
Kinetic Energy: 34.72645345330238 kJ/mol
Temperature: 174.0263474629285 K
Total Energy: -2899481.4579204465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1872 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899517.3440798386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.3440798386 kJ/mol
Kinetic Energy: 35.49840074777603 kJ/mol
Temperature: 177.89484409106208 K
Total Energy: -2899481.845679091 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1874 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899524.063753198 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.063753198 kJ/mol
Kinetic Energy: 41.94282966852188 kJ/mol
Temperature: 210.19012089121028 K
Total Energy: -2899482.1209235294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1876 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899524.746068425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.746068425 kJ/mol
Kinetic Energy: 42.74696758389473 kJ/mol
Temperature: 214.21993592708696 K
Total Energy: -2899481.999100841 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1878 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899517.6945151216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6945151216 kJ/mol
Kinetic Energy: 35.64179936051369 kJ/mol
Temperature: 178.61346446038783 K
Total Energy: -2899482.052715761 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1880 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899510.651969073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.651969073 kJ/mol
Kinetic Energy: 28.76333809643984 kJ/mol
Temperature: 144.1431004895408 K
Total Energy: -2899481.8886309764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1882 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899510.350910446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.350910446 kJ/mol
Kinetic Energy: 28.505664752796292 kJ/mol
Temperature: 142.85180966155153 K
Total Energy: -2899481.8452456933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1884 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899515.780602564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.780602564 kJ/mol
Kinetic Energy: 33.879564076662064 kJ/mol
Temperature: 169.78228997171192 K
Total Energy: -2899481.9010384874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1886 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899519.946752792 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.946752792 kJ/mol
Kinetic Energy: 38.39206553995609 kJ/mol
Temperature: 192.3960057268836 K
Total Energy: -2899481.5546872523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1888 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899517.2490741513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.2490741513 kJ/mol
Kinetic Energy: 36.852576941251755 kJ/mol
Temperature: 184.68109242156706 K
Total Energy: -2899480.39649721 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1890 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899511.298673547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.298673547 kJ/mol
Kinetic Energy: 30.77267238497734 kJ/mol
Temperature: 154.21257411247856 K
Total Energy: -2899480.526001162 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1892 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899512.801273787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.801273787 kJ/mol
Kinetic Energy: 33.53145053982735 kJ/mol
Temperature: 168.0377718509884 K
Total Energy: -2899479.269823247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1894 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899522.7287741615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7287741615 kJ/mol
Kinetic Energy: 43.58560958504677 kJ/mol
Temperature: 218.42266294859948 K
Total Energy: -2899479.1431645765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1896 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899529.9025323438 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9025323438 kJ/mol
Kinetic Energy: 51.185386911034584 kJ/mol
Temperature: 256.50779281513553 K
Total Energy: -2899478.7171454327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1898 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899527.5269700172 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5269700172 kJ/mol
Kinetic Energy: 49.00068497657776 kJ/mol
Temperature: 245.55949086832214 K
Total Energy: -2899478.5262850407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1900 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899521.661343097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.661343097 kJ/mol
Kinetic Energy: 43.54373383522034 kJ/mol
Temperature: 218.21280898814928 K
Total Energy: -2899478.117609262 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1902 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899520.4606326236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4606326236 kJ/mol
Kinetic Energy: 41.60597112774849 kJ/mol
Temperature: 208.5020054739156 K
Total Energy: -2899478.854661496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1904 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899525.9448766964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9448766964 kJ/mol
Kinetic Energy: 47.082621328532696 kJ/mol
Temperature: 235.94740619864623 K
Total Energy: -2899478.862255368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1906 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899532.888002056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.888002056 kJ/mol
Kinetic Energy: 53.61917561106384 kJ/mol
Temperature: 268.7043552580061 K
Total Energy: -2899479.268826445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.7654312079024745 kJ/mol
Step: 1908 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899533.27035865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.27035865 kJ/mol
Kinetic Energy: 53.788756497204304 kJ/mol
Temperature: 269.55418411410386 K
Total Energy: -2899479.481602153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1910 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899525.817478902 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.817478902 kJ/mol
Kinetic Energy: 46.74514842033386 kJ/mol
Temperature: 234.25621197230492 K
Total Energy: -2899479.072330482 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1912 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899520.038139451 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.038139451 kJ/mol
Kinetic Energy: 41.273516088724136 kJ/mol
Temperature: 206.83595753686225 K
Total Energy: -2899478.764623362 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1914 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899523.794106228 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.794106228 kJ/mol
Kinetic Energy: 44.87380497157574 kJ/mol
Temperature: 224.8782584858084 K
Total Energy: -2899478.9203012562 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1916 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899530.045598619 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.045598619 kJ/mol
Kinetic Energy: 51.22960564494133 kJ/mol
Temperature: 256.7293882844677 K
Total Energy: -2899478.815992974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1918 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899528.0780094736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0780094736 kJ/mol
Kinetic Energy: 51.60327398777008 kJ/mol
Temperature: 258.60197043433965 K
Total Energy: -2899476.474735486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1920 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899519.250713649 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.250713649 kJ/mol
Kinetic Energy: 42.98609107732773 kJ/mol
Temperature: 215.41826699797159 K
Total Energy: -2899476.264622572 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1922 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899512.875053269 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.875053269 kJ/mol
Kinetic Energy: 36.59792482852936 kJ/mol
Temperature: 183.40494203349505 K
Total Energy: -2899476.2771284403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1924 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899514.433756299 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.433756299 kJ/mol
Kinetic Energy: 38.32058507204056 kJ/mol
Temperature: 192.0377922178937 K
Total Energy: -2899476.113171227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1926 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899521.281674692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.281674692 kJ/mol
Kinetic Energy: 44.915842831134796 kJ/mol
Temperature: 225.08892483456353 K
Total Energy: -2899476.365831861 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1928 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899524.738738952 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.738738952 kJ/mol
Kinetic Energy: 47.33577810227871 kJ/mol
Temperature: 237.21606292254003 K
Total Energy: -2899477.40296085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1930 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899519.2267638403 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2267638403 kJ/mol
Kinetic Energy: 42.26701728254557 kJ/mol
Temperature: 211.81473788347324 K
Total Energy: -2899476.9597465578 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1932 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899511.254835674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.254835674 kJ/mol
Kinetic Energy: 34.556755274534225 kJ/mol
Temperature: 173.17593081264064 K
Total Energy: -2899476.6980803995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1934 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899512.05395152 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.05395152 kJ/mol
Kinetic Energy: 35.20128357410431 kJ/mol
Temperature: 176.40588649934804 K
Total Energy: -2899476.852667946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1936 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899520.627023692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.627023692 kJ/mol
Kinetic Energy: 43.963614106178284 kJ/mol
Temperature: 220.31697519748636 K
Total Energy: -2899476.6634095856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1938 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899524.628016363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.628016363 kJ/mol
Kinetic Energy: 47.26160788536072 kJ/mol
Temperature: 236.8443701449252 K
Total Energy: -2899477.3664084775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1940 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899520.594783595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.594783595 kJ/mol
Kinetic Energy: 42.94586242735386 kJ/mol
Temperature: 215.21666722828212 K
Total Energy: -2899477.6489211675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1942 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899515.5019744723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.5019744723 kJ/mol
Kinetic Energy: 37.645062796771526 kJ/mol
Temperature: 188.6525149291259 K
Total Energy: -2899477.8569116755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1944 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899516.599265003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.599265003 kJ/mol
Kinetic Energy: 38.1832090690732 kJ/mol
Temperature: 191.34935324275867 K
Total Energy: -2899478.416055934 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1946 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899523.4980608467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4980608467 kJ/mol
Kinetic Energy: 44.9259809628129 kJ/mol
Temperature: 225.13973054175764 K
Total Energy: -2899478.572079884 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1948 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899529.5738789365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5738789365 kJ/mol
Kinetic Energy: 50.01164648681879 kJ/mol
Temperature: 250.62577093891548 K
Total Energy: -2899479.5622324497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1950 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899528.3746784637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3746784637 kJ/mol
Kinetic Energy: 48.097140565514565 kJ/mol
Temperature: 241.03151527647785 K
Total Energy: -2899480.277537898 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.6517830504357617 kJ/mol
Step: 1952 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899543.450344309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.450344309 kJ/mol
Kinetic Energy: 38.71261318027973 kJ/mol
Temperature: 194.0023815437633 K
Total Energy: -2899504.737731129 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1954 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899542.8546101153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.8546101153 kJ/mol
Kinetic Energy: 36.442952428013086 kJ/mol
Temperature: 182.62832138446518 K
Total Energy: -2899506.4116576873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1956 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899540.3903453327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.3903453327 kJ/mol
Kinetic Energy: 35.296948574483395 kJ/mol
Temperature: 176.8852971197962 K
Total Energy: -2899505.093396758 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1958 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899537.1656423127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1656423127 kJ/mol
Kinetic Energy: 32.29147505015135 kJ/mol
Temperature: 161.82382300354718 K
Total Energy: -2899504.8741672626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1960 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899534.000375007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.000375007 kJ/mol
Kinetic Energy: 29.570057421922684 kJ/mol
Temperature: 148.1858518701367 K
Total Energy: -2899504.430317585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1962 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899531.4609767115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4609767115 kJ/mol
Kinetic Energy: 25.878776997327805 kJ/mol
Temperature: 129.68756062892254 K
Total Energy: -2899505.582199714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1964 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899530.2638755837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2638755837 kJ/mol
Kinetic Energy: 24.650624781847 kJ/mol
Temperature: 123.53286232447181 K
Total Energy: -2899505.613250802 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1966 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899530.4990721573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4990721573 kJ/mol
Kinetic Energy: 24.5608171839267 kJ/mol
Temperature: 123.08280518686328 K
Total Energy: -2899505.9382549734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1968 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899531.9085671487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9085671487 kJ/mol
Kinetic Energy: 26.08128197491169 kJ/mol
Temperature: 130.70238356900123 K
Total Energy: -2899505.827285174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1970 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899534.00676099 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.00676099 kJ/mol
Kinetic Energy: 28.715048886835575 kJ/mol
Temperature: 143.9011064494468 K
Total Energy: -2899505.291712103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1972 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899536.026393967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.026393967 kJ/mol
Kinetic Energy: 30.772566881030798 kJ/mol
Temperature: 154.2120453954737 K
Total Energy: -2899505.253827086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1974 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899536.9708560365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9708560365 kJ/mol
Kinetic Energy: 31.818292252719402 kJ/mol
Temperature: 159.45253927801195 K
Total Energy: -2899505.152563784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1976 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899536.2723028925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2723028925 kJ/mol
Kinetic Energy: 30.609476521611214 kJ/mol
Temperature: 153.39474282830042 K
Total Energy: -2899505.662826371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1978 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899534.49504124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.49504124 kJ/mol
Kinetic Energy: 28.459206730127335 kJ/mol
Temperature: 142.61899233667555 K
Total Energy: -2899506.03583451 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1980 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899532.9246010194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9246010194 kJ/mol
Kinetic Energy: 27.26274800300598 kJ/mol
Temperature: 136.62312113574606 K
Total Energy: -2899505.6618530164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1982 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899532.3833960746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3833960746 kJ/mol
Kinetic Energy: 26.911585435271263 kJ/mol
Temperature: 134.86332325973333 K
Total Energy: -2899505.4718106394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1984 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899532.834668655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.834668655 kJ/mol
Kinetic Energy: 27.83161249756813 kJ/mol
Temperature: 139.47389915496188 K
Total Energy: -2899505.0030561574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1986 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899533.990939752 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.990939752 kJ/mol
Kinetic Energy: 28.749227806925774 kJ/mol
Temperature: 144.07238891661618 K
Total Energy: -2899505.2417119453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1988 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899535.1792035513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1792035513 kJ/mol
Kinetic Energy: 30.65626049041748 kJ/mol
Temperature: 153.62919358274107 K
Total Energy: -2899504.522943061 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1990 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899536.420207233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.420207233 kJ/mol
Kinetic Energy: 32.781189009547234 kJ/mol
Temperature: 164.2779501366239 K
Total Energy: -2899503.6390182236 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1992 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899537.700573748 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.700573748 kJ/mol
Kinetic Energy: 33.65743304789066 kJ/mol
Temperature: 168.6691140567786 K
Total Energy: -2899504.0431407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1994 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899538.1383452835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1383452835 kJ/mol
Kinetic Energy: 34.451772794127464 kJ/mol
Temperature: 172.6498270561095 K
Total Energy: -2899503.6865724893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1996 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899536.7332823384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7332823384 kJ/mol
Kinetic Energy: 32.6342280767858 kJ/mol
Temperature: 163.54147774152003 K
Total Energy: -2899504.0990542616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1998 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899533.87805932 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.87805932 kJ/mol
Kinetic Energy: 29.43673106469214 kJ/mol
Temperature: 147.517707079579 K
Total Energy: -2899504.4413282555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2000 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899530.444081657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.444081657 kJ/mol
Kinetic Energy: 25.67363908328116 kJ/mol
Temperature: 128.65954312763327 K
Total Energy: -2899504.770442574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2002 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899527.6599114304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6599114304 kJ/mol
Kinetic Energy: 23.18712291866541 kJ/mol
Temperature: 116.19874500387733 K
Total Energy: -2899504.472788512 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2004 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899526.5518432707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5518432707 kJ/mol
Kinetic Energy: 21.917020589113235 kJ/mol
Temperature: 109.83382007385681 K
Total Energy: -2899504.6348226815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2006 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899526.9355584853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9355584853 kJ/mol
Kinetic Energy: 22.137856727465987 kJ/mol
Temperature: 110.94050684211626 K
Total Energy: -2899504.797701758 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2008 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899527.542750657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.542750657 kJ/mol
Kinetic Energy: 22.7576884329319 kJ/mol
Temperature: 114.04669929822187 K
Total Energy: -2899504.785062224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2010 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899528.4290753515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4290753515 kJ/mol
Kinetic Energy: 23.811690658330917 kJ/mol
Temperature: 119.32867137609745 K
Total Energy: -2899504.617384693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2012 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899530.0872802744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0872802744 kJ/mol
Kinetic Energy: 25.79711240530014 kJ/mol
Temperature: 129.27831092864045 K
Total Energy: -2899504.290167869 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2014 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899532.1917201425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1917201425 kJ/mol
Kinetic Energy: 27.637952506542206 kJ/mol
Temperature: 138.50340152170182 K
Total Energy: -2899504.553767636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2016 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899533.499320254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.499320254 kJ/mol
Kinetic Energy: 28.729042172431946 kJ/mol
Temperature: 143.97123167500766 K
Total Energy: -2899504.7702780818 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2018 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899533.2405027673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2405027673 kJ/mol
Kinetic Energy: 28.00261901319027 kJ/mol
Temperature: 140.3308723366921 K
Total Energy: -2899505.237883754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2020 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899531.683895549 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.683895549 kJ/mol
Kinetic Energy: 27.192653715610504 kJ/mol
Temperature: 136.27185425990874 K
Total Energy: -2899504.491241833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2022 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899529.9656801657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9656801657 kJ/mol
Kinetic Energy: 25.371130615472794 kJ/mol
Temperature: 127.14356788414666 K
Total Energy: -2899504.59454955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2024 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899528.913739351 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.913739351 kJ/mol
Kinetic Energy: 24.814203694462776 kJ/mol
Temperature: 124.35261320178962 K
Total Energy: -2899504.0995356566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2026 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899528.7171948734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7171948734 kJ/mol
Kinetic Energy: 24.230753913521767 kJ/mol
Temperature: 121.42874323500055 K
Total Energy: -2899504.48644096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2028 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899528.8847593744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8847593744 kJ/mol
Kinetic Energy: 24.1765016913414 kJ/mol
Temperature: 121.1568664630033 K
Total Energy: -2899504.708257683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2030 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899528.704916012 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.704916012 kJ/mol
Kinetic Energy: 24.103951156139374 kJ/mol
Temperature: 120.79329047432172 K
Total Energy: -2899504.600964856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2032 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899528.329576947 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.329576947 kJ/mol
Kinetic Energy: 23.730137825012207 kJ/mol
Temperature: 118.9199817376121 K
Total Energy: -2899504.599439122 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.1478767147930315 kJ/mol
Step: 2034 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899528.2845987496 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2845987496 kJ/mol
Kinetic Energy: 23.3057981133461 kJ/mol
Temperature: 116.79346771843569 K
Total Energy: -2899504.9788006363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2036 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899528.569576724 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.569576724 kJ/mol
Kinetic Energy: 23.127052053809166 kJ/mol
Temperature: 115.89770898780593 K
Total Energy: -2899505.44252467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2038 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899528.1889656615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1889656615 kJ/mol
Kinetic Energy: 22.475087702274323 kJ/mol
Temperature: 112.6304886560143 K
Total Energy: -2899505.713877959 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2040 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899526.475883205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.475883205 kJ/mol
Kinetic Energy: 20.734357848763466 kJ/mol
Temperature: 103.90708536539219 K
Total Energy: -2899505.741525356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2042 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899524.2044390524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2044390524 kJ/mol
Kinetic Energy: 18.599704874679446 kJ/mol
Temperature: 93.20959618239036 K
Total Energy: -2899505.6047341777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2044 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899522.4528106665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4528106665 kJ/mol
Kinetic Energy: 17.082216568291187 kJ/mol
Temperature: 85.60493400076061 K
Total Energy: -2899505.370594098 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2046 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899521.778797349 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.778797349 kJ/mol
Kinetic Energy: 17.088135078549385 kJ/mol
Temperature: 85.63459371605636 K
Total Energy: -2899504.6906622704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2048 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899522.1750202365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1750202365 kJ/mol
Kinetic Energy: 16.969142496585846 kJ/mol
Temperature: 85.03828046333264 K
Total Energy: -2899505.20587774 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2050 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899522.7505722838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7505722838 kJ/mol
Kinetic Energy: 17.838063180446625 kJ/mol
Temperature: 89.39274450471896 K
Total Energy: -2899504.9125091033 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2052 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899523.100089236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.100089236 kJ/mol
Kinetic Energy: 17.992219001054764 kJ/mol
Temperature: 90.16527298755584 K
Total Energy: -2899505.107870235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2054 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899523.4334231205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4334231205 kJ/mol
Kinetic Energy: 18.432122468948364 kJ/mol
Temperature: 92.36978240734857 K
Total Energy: -2899505.0013006516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2056 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899524.119012924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.119012924 kJ/mol
Kinetic Energy: 19.115406528115273 kJ/mol
Temperature: 95.79395669731346 K
Total Energy: -2899505.003606396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2058 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899525.0388317825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0388317825 kJ/mol
Kinetic Energy: 19.736892968416214 kJ/mol
Temperature: 98.90844160573491 K
Total Energy: -2899505.301938814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2060 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899525.4925960065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4925960065 kJ/mol
Kinetic Energy: 19.717216655611992 kJ/mol
Temperature: 98.80983675242152 K
Total Energy: -2899505.775379351 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2062 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899524.730600642 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.730600642 kJ/mol
Kinetic Energy: 18.88268557190895 kJ/mol
Temperature: 94.62771096936639 K
Total Energy: -2899505.84791507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2064 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899523.878488213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.878488213 kJ/mol
Kinetic Energy: 17.8137124478817 kJ/mol
Temperature: 89.27071450669399 K
Total Energy: -2899506.064775765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2066 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899524.2058226233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2058226233 kJ/mol
Kinetic Energy: 18.323641747236252 kJ/mol
Temperature: 91.8261477458048 K
Total Energy: -2899505.882180876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2068 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899525.5760359135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5760359135 kJ/mol
Kinetic Energy: 19.73525085300207 kJ/mol
Temperature: 98.90021239373029 K
Total Energy: -2899505.8407850605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2070 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899527.0417178115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0417178115 kJ/mol
Kinetic Energy: 20.885931625962257 kJ/mol
Temperature: 104.66667432982636 K
Total Energy: -2899506.1557861855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2072 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899527.8333616834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8333616834 kJ/mol
Kinetic Energy: 22.898313008248806 kJ/mol
Temperature: 114.75141800031551 K
Total Energy: -2899504.935048675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2074 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899528.101248287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.101248287 kJ/mol
Kinetic Energy: 23.512927051633596 kJ/mol
Temperature: 117.83146293532472 K
Total Energy: -2899504.5883212355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2076 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899528.8384542516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8384542516 kJ/mol
Kinetic Energy: 24.13493238389492 kJ/mol
Temperature: 120.94854819199983 K
Total Energy: -2899504.7035218677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2078 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899530.159671989 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.159671989 kJ/mol
Kinetic Energy: 25.73999679647386 kJ/mol
Temperature: 128.99208472933896 K
Total Energy: -2899504.4196751923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2080 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899531.0514703705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0514703705 kJ/mol
Kinetic Energy: 26.89253157004714 kJ/mol
Temperature: 134.7678377079345 K
Total Energy: -2899504.1589388005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2082 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899530.3173436527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3173436527 kJ/mol
Kinetic Energy: 26.537011879496276 kJ/mol
Temperature: 132.98620477265894 K
Total Energy: -2899503.780331773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2084 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899528.2599098063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2599098063 kJ/mol
Kinetic Energy: 24.17980284243822 kJ/mol
Temperature: 121.17340968036858 K
Total Energy: -2899504.080106964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2086 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899526.4333074614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4333074614 kJ/mol
Kinetic Energy: 22.353819902986288 kJ/mol
Temperature: 112.02277349721344 K
Total Energy: -2899504.0794875585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2088 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899526.054586838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.054586838 kJ/mol
Kinetic Energy: 22.389924257993698 kJ/mol
Temperature: 112.20370498904842 K
Total Energy: -2899503.66466258 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2090 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899526.484869189 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.484869189 kJ/mol
Kinetic Energy: 22.94512239098549 kJ/mol
Temperature: 114.98599611280873 K
Total Energy: -2899503.539746798 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2092 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899526.3786334856 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3786334856 kJ/mol
Kinetic Energy: 23.00735181570053 kJ/mol
Temperature: 115.29784942378507 K
Total Energy: -2899503.37128167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2094 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899525.646574039 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.646574039 kJ/mol
Kinetic Energy: 22.362269520759583 kJ/mol
Temperature: 112.06511747341364 K
Total Energy: -2899503.2843045183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2096 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899525.246504144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.246504144 kJ/mol
Kinetic Energy: 21.645342528820038 kJ/mol
Temperature: 108.4723467353192 K
Total Energy: -2899503.601161615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2098 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899525.825335383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.825335383 kJ/mol
Kinetic Energy: 21.92616881430149 kJ/mol
Temperature: 109.87966501501734 K
Total Energy: -2899503.8991665686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2100 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899526.6268709484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6268709484 kJ/mol
Kinetic Energy: 22.173004016280174 kJ/mol
Temperature: 111.11664214207664 K
Total Energy: -2899504.453866932 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2102 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899526.653297514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.653297514 kJ/mol
Kinetic Energy: 22.215133741497993 kJ/mol
Temperature: 111.32776886162873 K
Total Energy: -2899504.4381637727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2104 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899525.668272645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.668272645 kJ/mol
Kinetic Energy: 21.165634348988533 kJ/mol
Temperature: 106.06836204691943 K
Total Energy: -2899504.502638296 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2106 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899524.671568775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.671568775 kJ/mol
Kinetic Energy: 20.116415604948997 kJ/mol
Temperature: 100.81036165939418 K
Total Energy: -2899504.55515317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2108 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899524.939866738 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.939866738 kJ/mol
Kinetic Energy: 20.870882362127304 kJ/mol
Temperature: 104.59125722969765 K
Total Energy: -2899504.068984376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2110 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899526.234492509 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.234492509 kJ/mol
Kinetic Energy: 22.2966255992651 kJ/mol
Temperature: 111.73615293039775 K
Total Energy: -2899503.93786691 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2112 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899527.3533044183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3533044183 kJ/mol
Kinetic Energy: 22.9966688901186 kJ/mol
Temperature: 115.24431356468152 K
Total Energy: -2899504.356635528 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2114 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899527.230282965 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.230282965 kJ/mol
Kinetic Energy: 22.59512732923031 kJ/mol
Temperature: 113.23204901569957 K
Total Energy: -2899504.635155636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2116 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899526.6255536014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6255536014 kJ/mol
Kinetic Energy: 22.491973891854286 kJ/mol
Temperature: 112.71511123053429 K
Total Energy: -2899504.1335797096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2118 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899526.4803695725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4803695725 kJ/mol
Kinetic Energy: 21.77696866542101 kJ/mol
Temperature: 109.1319711284098 K
Total Energy: -2899504.703400907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.351750666293258 kJ/mol
Step: 2120 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899526.8730764473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8730764473 kJ/mol
Kinetic Energy: 22.136821247637272 kJ/mol
Temperature: 110.9353176922163 K
Total Energy: -2899504.7362551996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2122 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899526.966977744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.966977744 kJ/mol
Kinetic Energy: 22.820182017982006 kJ/mol
Temperature: 114.3598764085985 K
Total Energy: -2899504.146795726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2124 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899525.791524847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.791524847 kJ/mol
Kinetic Energy: 21.320432763546705 kJ/mol
Temperature: 106.84411079174407 K
Total Energy: -2899504.4710920835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2126 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899524.278077499 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.278077499 kJ/mol
Kinetic Energy: 20.074828289449215 kJ/mol
Temperature: 100.60195314376652 K
Total Energy: -2899504.2032492096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2128 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899523.935532483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.935532483 kJ/mol
Kinetic Energy: 20.091653130948544 kJ/mol
Temperature: 100.68626828169755 K
Total Energy: -2899503.843879352 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2130 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899525.081390275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.081390275 kJ/mol
Kinetic Energy: 21.252019099891186 kJ/mol
Temperature: 106.50126610653781 K
Total Energy: -2899503.8293711753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2132 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899526.744051518 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.744051518 kJ/mol
Kinetic Energy: 23.598714753985405 kJ/mol
Temperature: 118.26137497680624 K
Total Energy: -2899503.145336764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2134 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899527.868270361 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.868270361 kJ/mol
Kinetic Energy: 24.5383407920599 kJ/mol
Temperature: 122.9701681625848 K
Total Energy: -2899503.329929569 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2136 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899527.9728657855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9728657855 kJ/mol
Kinetic Energy: 24.242970146238804 kJ/mol
Temperature: 121.48996302994338 K
Total Energy: -2899503.7298956392 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2138 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899527.355546248 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.355546248 kJ/mol
Kinetic Energy: 23.03213981539011 kJ/mol
Temperature: 115.42207071959606 K
Total Energy: -2899504.3234064328 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2140 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899526.4886809704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4886809704 kJ/mol
Kinetic Energy: 22.256040640175343 kJ/mol
Temperature: 111.53276757168784 K
Total Energy: -2899504.23264033 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2142 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899525.0199447293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0199447293 kJ/mol
Kinetic Energy: 20.839487552642822 kJ/mol
Temperature: 104.43392690999697 K
Total Energy: -2899504.1804571766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2144 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899522.8518597847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8518597847 kJ/mol
Kinetic Energy: 18.237574242055416 kJ/mol
Temperature: 91.39483351494017 K
Total Energy: -2899504.6142855426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2146 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899520.632185099 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.632185099 kJ/mol
Kinetic Energy: 16.53906014934182 kJ/mol
Temperature: 82.88298809811003 K
Total Energy: -2899504.09312495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2148 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899519.373692296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.373692296 kJ/mol
Kinetic Energy: 15.282742768526077 kJ/mol
Temperature: 76.5871443451176 K
Total Energy: -2899504.0909495275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2150 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899519.7030456015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7030456015 kJ/mol
Kinetic Energy: 15.109719559550285 kJ/mol
Temperature: 75.72006481092724 K
Total Energy: -2899504.593326042 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2152 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899521.0256172316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0256172316 kJ/mol
Kinetic Energy: 16.345220893621445 kJ/mol
Temperature: 81.91159210705925 K
Total Energy: -2899504.680396338 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2154 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899522.7483134028 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7483134028 kJ/mol
Kinetic Energy: 17.523125547915697 kJ/mol
Temperature: 87.81448238988249 K
Total Energy: -2899505.225187855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2156 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899524.565523373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.565523373 kJ/mol
Kinetic Energy: 20.0499784424901 kJ/mol
Temperature: 100.47742190975718 K
Total Energy: -2899504.5155449305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2158 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899526.1043495988 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1043495988 kJ/mol
Kinetic Energy: 21.725237414240837 kJ/mol
Temperature: 108.87272781971205 K
Total Energy: -2899504.3791121845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2160 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899527.080063532 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.080063532 kJ/mol
Kinetic Energy: 22.341719448566437 kJ/mol
Temperature: 111.96213390762333 K
Total Energy: -2899504.7383440835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2162 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899527.7354818108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7354818108 kJ/mol
Kinetic Energy: 22.53562141954899 kJ/mol
Temperature: 112.93384418668573 K
Total Energy: -2899505.199860391 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2164 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899528.0729788765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0729788765 kJ/mol
Kinetic Energy: 22.882172137498856 kJ/mol
Temperature: 114.67053047791815 K
Total Energy: -2899505.190806739 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2166 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899528.1508636153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1508636153 kJ/mol
Kinetic Energy: 22.041400223970413 kJ/mol
Temperature: 110.45712972400794 K
Total Energy: -2899506.1094633914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2168 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899528.352339072 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.352339072 kJ/mol
Kinetic Energy: 22.14044028520584 kJ/mol
Temperature: 110.9534539493563 K
Total Energy: -2899506.211898787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2170 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899529.1849417277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1849417277 kJ/mol
Kinetic Energy: 23.44545128941536 kJ/mol
Temperature: 117.4933184007293 K
Total Energy: -2899505.7394904383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2172 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899530.780474258 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.780474258 kJ/mol
Kinetic Energy: 25.584748476743698 kJ/mol
Temperature: 128.21408135307342 K
Total Energy: -2899505.1957257814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2174 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899532.655758849 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.655758849 kJ/mol
Kinetic Energy: 27.02534471452236 kJ/mol
Temperature: 135.4334106107122 K
Total Energy: -2899505.6304141344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2176 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899533.990044131 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.990044131 kJ/mol
Kinetic Energy: 28.0290290042758 kJ/mol
Temperature: 140.46322199604685 K
Total Energy: -2899505.9610151267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2178 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899534.406902157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.406902157 kJ/mol
Kinetic Energy: 28.725441619753838 kJ/mol
Temperature: 143.95318805208885 K
Total Energy: -2899505.681460537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2180 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899533.756614317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.756614317 kJ/mol
Kinetic Energy: 28.40125009417534 kJ/mol
Temperature: 142.32855145766302 K
Total Energy: -2899505.355364223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2182 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899532.6208669427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6208669427 kJ/mol
Kinetic Energy: 27.36010704934597 kJ/mol
Temperature: 137.11102121024706 K
Total Energy: -2899505.2607598933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2184 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899531.488152055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.488152055 kJ/mol
Kinetic Energy: 25.87830912321806 kJ/mol
Temperature: 129.68521594887912 K
Total Energy: -2899505.609842932 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2186 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899530.2346738046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2346738046 kJ/mol
Kinetic Energy: 25.069712787866592 kJ/mol
Temperature: 125.63305821839415 K
Total Energy: -2899505.1649610167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2188 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899528.78246712 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.78246712 kJ/mol
Kinetic Energy: 24.14677394926548 kJ/mol
Temperature: 121.00789039843774 K
Total Energy: -2899504.6356931706 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2190 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899527.817434672 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.817434672 kJ/mol
Kinetic Energy: 23.210959743708372 kJ/mol
Temperature: 116.31819963240477 K
Total Energy: -2899504.606474928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2192 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899528.046594323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.046594323 kJ/mol
Kinetic Energy: 23.62356586009264 kJ/mol
Temperature: 118.38591252084514 K
Total Energy: -2899504.423028463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2194 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899529.158156822 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.158156822 kJ/mol
Kinetic Energy: 24.758629195392132 kJ/mol
Temperature: 124.0741100399752 K
Total Energy: -2899504.3995276266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2196 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899530.1974514876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1974514876 kJ/mol
Kinetic Energy: 26.414275273680687 kJ/mol
Temperature: 132.37112891301763 K
Total Energy: -2899503.783176214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2198 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899530.550675359 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.550675359 kJ/mol
Kinetic Energy: 27.529997676610947 kJ/mol
Temperature: 137.96240228694893 K
Total Energy: -2899503.0206776825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2200 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899530.420763224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.420763224 kJ/mol
Kinetic Energy: 28.123131051659584 kJ/mol
Temperature: 140.93480011492977 K
Total Energy: -2899502.2976321722 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2202 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899530.3645874537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3645874537 kJ/mol
Kinetic Energy: 28.178772047162056 kJ/mol
Temperature: 141.21363651351328 K
Total Energy: -2899502.1858154065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2204 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899530.54953516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.54953516 kJ/mol
Kinetic Energy: 28.204723216593266 kJ/mol
Temperature: 141.34368685783014 K
Total Energy: -2899502.3448119434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2206 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899530.8332744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8332744 kJ/mol
Kinetic Energy: 28.266258529387414 kJ/mol
Temperature: 141.65206173233193 K
Total Energy: -2899502.5670158705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2208 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899530.7663343265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7663343265 kJ/mol
Kinetic Energy: 28.03746247291565 kJ/mol
Temperature: 140.50548504331744 K
Total Energy: -2899502.7288718536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2210 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899530.8844047766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8844047766 kJ/mol
Kinetic Energy: 28.129392504692078 kJ/mol
Temperature: 140.96617843585508 K
Total Energy: -2899502.755012272 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2212 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899531.881348863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.881348863 kJ/mol
Kinetic Energy: 28.729061901569366 kJ/mol
Temperature: 143.97133054458354 K
Total Energy: -2899503.152286961 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2214 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899533.7164705275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7164705275 kJ/mol
Kinetic Energy: 31.114665612578392 kJ/mol
Temperature: 155.92642123298862 K
Total Energy: -2899502.601804915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2216 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899535.242986233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.242986233 kJ/mol
Kinetic Energy: 33.517823815345764 kJ/mol
Temperature: 167.96948359078348 K
Total Energy: -2899501.7251624176 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2218 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899535.8160402365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8160402365 kJ/mol
Kinetic Energy: 34.559004724025726 kJ/mol
Temperature: 173.18720358713617 K
Total Energy: -2899501.2570355125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2220 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899535.569764184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.569764184 kJ/mol
Kinetic Energy: 34.12926581501961 kJ/mol
Temperature: 171.03363231048377 K
Total Energy: -2899501.440498369 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2222 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899534.930645957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.930645957 kJ/mol
Kinetic Energy: 33.5500605404377 kJ/mol
Temperature: 168.13103304268648 K
Total Energy: -2899501.3805854167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2224 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899534.1350380415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1350380415 kJ/mol
Kinetic Energy: 33.029085367918015 kJ/mol
Temperature: 165.52024508778095 K
Total Energy: -2899501.1059526736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2226 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899532.7271940224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7271940224 kJ/mol
Kinetic Energy: 32.238856464624405 kJ/mol
Temperature: 161.5601329535329 K
Total Energy: -2899500.4883375578 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2228 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899530.5251731635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5251731635 kJ/mol
Kinetic Energy: 31.224571615457535 kJ/mol
Temperature: 156.47719847463893 K
Total Energy: -2899499.300601548 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2230 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899527.842306684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.842306684 kJ/mol
Kinetic Energy: 28.499756947159767 kJ/mol
Temperature: 142.82220359084155 K
Total Energy: -2899499.3425497366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2232 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899525.944349355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.944349355 kJ/mol
Kinetic Energy: 26.947156682610512 kJ/mol
Temperature: 135.0415831634541 K
Total Energy: -2899498.9971926725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2234 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899525.3421131973 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3421131973 kJ/mol
Kinetic Energy: 26.562055438756943 kJ/mol
Temperature: 133.11170676644778 K
Total Energy: -2899498.7800577586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2236 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899525.0262554693 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0262554693 kJ/mol
Kinetic Energy: 26.52350291609764 kJ/mol
Temperature: 132.91850665423644 K
Total Energy: -2899498.502752553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2238 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899523.951683158 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.951683158 kJ/mol
Kinetic Energy: 24.600508719682693 kJ/mol
Temperature: 123.2817132902231 K
Total Energy: -2899499.3511744384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2240 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899522.3928628787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3928628787 kJ/mol
Kinetic Energy: 23.011206045746803 kJ/mol
Temperature: 115.31716431230764 K
Total Energy: -2899499.381656833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2242 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899521.4272554405 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4272554405 kJ/mol
Kinetic Energy: 22.91031341254711 kJ/mol
Temperature: 114.81155620391644 K
Total Energy: -2899498.516942028 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2244 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899521.7028108123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7028108123 kJ/mol
Kinetic Energy: 23.193261951208115 kJ/mol
Temperature: 116.22950983311046 K
Total Energy: -2899498.509548861 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2246 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899522.3076499156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3076499156 kJ/mol
Kinetic Energy: 24.58697870373726 kJ/mol
Temperature: 123.21390967015964 K
Total Energy: -2899497.720671212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2248 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899522.427404389 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.427404389 kJ/mol
Kinetic Energy: 25.14893187582493 kJ/mol
Temperature: 126.0300526464394 K
Total Energy: -2899497.278472513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2250 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899522.1783740213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1783740213 kJ/mol
Kinetic Energy: 24.730504870414734 kJ/mol
Temperature: 123.93316925668276 K
Total Energy: -2899497.447869151 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2252 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899522.8413936556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8413936556 kJ/mol
Kinetic Energy: 25.25660479441285 kJ/mol
Temperature: 126.56963912530995 K
Total Energy: -2899497.584788861 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2254 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899524.7539372426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7539372426 kJ/mol
Kinetic Energy: 26.927565351128578 kJ/mol
Temperature: 134.943404181131 K
Total Energy: -2899497.8263718914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2256 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899527.2473894325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2473894325 kJ/mol
Kinetic Energy: 28.68815578520298 kJ/mol
Temperature: 143.76633575495697 K
Total Energy: -2899498.5592336473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2258 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899529.3265806837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3265806837 kJ/mol
Kinetic Energy: 30.481328785419464 kJ/mol
Temperature: 152.75254991058478 K
Total Energy: -2899498.8452518983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2260 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899530.3767154966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3767154966 kJ/mol
Kinetic Energy: 31.804400116205215 kJ/mol
Temperature: 159.3829209457146 K
Total Energy: -2899498.5723153804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2262 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899530.545354833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.545354833 kJ/mol
Kinetic Energy: 32.046067744493484 kJ/mol
Temperature: 160.59400156204046 K
Total Energy: -2899498.4992870884 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2264 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899530.6284540766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6284540766 kJ/mol
Kinetic Energy: 32.16149432212114 kJ/mol
Temperature: 161.1724443256155 K
Total Energy: -2899498.4669597545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2266 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899530.560184691 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.560184691 kJ/mol
Kinetic Energy: 33.479367852211 kJ/mol
Temperature: 167.77676737196455 K
Total Energy: -2899497.080816839 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2268 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899529.811104841 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.811104841 kJ/mol
Kinetic Energy: 32.19196383655071 kJ/mol
Temperature: 161.325137669676 K
Total Energy: -2899497.6191410045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2270 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899528.2997531528 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2997531528 kJ/mol
Kinetic Energy: 29.614672861993313 kJ/mol
Temperature: 148.40943537216012 K
Total Energy: -2899498.685080291 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2272 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899526.8001467315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8001467315 kJ/mol
Kinetic Energy: 28.332379564642906 kJ/mol
Temperature: 141.9834172585003 K
Total Energy: -2899498.467767167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2274 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899526.103302884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.103302884 kJ/mol
Kinetic Energy: 27.66851830482483 kJ/mol
Temperature: 138.656577377669 K
Total Energy: -2899498.434784579 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2276 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899526.2765553244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2765553244 kJ/mol
Kinetic Energy: 27.77001915872097 kJ/mol
Temperature: 139.16523349170802 K
Total Energy: -2899498.5065361657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2278 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899526.7694074158 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7694074158 kJ/mol
Kinetic Energy: 27.811283588409424 kJ/mol
Temperature: 139.3720239141299 K
Total Energy: -2899498.9581238274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2280 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899526.827404031 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.827404031 kJ/mol
Kinetic Energy: 27.78116485476494 kJ/mol
Temperature: 139.2210884546996 K
Total Energy: -2899499.0462391763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2282 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899526.4438548563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4438548563 kJ/mol
Kinetic Energy: 27.22665250301361 kJ/mol
Temperature: 136.44223401947409 K
Total Energy: -2899499.2172023533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2284 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899526.1755825873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1755825873 kJ/mol
Kinetic Energy: 27.107711017131805 kJ/mol
Temperature: 135.84617682700386 K
Total Energy: -2899499.06787157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2286 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899526.929546442 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.929546442 kJ/mol
Kinetic Energy: 27.211977183818817 kJ/mol
Temperature: 136.36869088611738 K
Total Energy: -2899499.717569258 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2288 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899528.397207316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.397207316 kJ/mol
Kinetic Energy: 29.288566067814827 kJ/mol
Temperature: 146.77520070002345 K
Total Energy: -2899499.108641248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2290 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899529.3002487975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3002487975 kJ/mol
Kinetic Energy: 30.78750616312027 kJ/mol
Temperature: 154.2869113387882 K
Total Energy: -2899498.5127426344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2292 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899529.6655759066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6655759066 kJ/mol
Kinetic Energy: 30.896751254796982 kJ/mol
Temperature: 154.83437652432224 K
Total Energy: -2899498.768824652 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2294 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899530.53120924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.53120924 kJ/mol
Kinetic Energy: 31.650746636092663 kJ/mol
Temperature: 158.6129098659793 K
Total Energy: -2899498.880462604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2296 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899532.291727709 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.291727709 kJ/mol
Kinetic Energy: 33.264520570635796 kJ/mol
Temperature: 166.70009284989882 K
Total Energy: -2899499.0272071385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2298 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899534.1289978093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1289978093 kJ/mol
Kinetic Energy: 34.79065400362015 kJ/mol
Temperature: 174.34807877050167 K
Total Energy: -2899499.3383438056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2300 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899534.6830284204 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6830284204 kJ/mol
Kinetic Energy: 35.51857300102711 kJ/mol
Temperature: 177.9959342746048 K
Total Energy: -2899499.1644554194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2302 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899533.273001237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.273001237 kJ/mol
Kinetic Energy: 34.244415894150734 kJ/mol
Temperature: 171.61068944383615 K
Total Energy: -2899499.0285853427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2304 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899531.0262800325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0262800325 kJ/mol
Kinetic Energy: 31.803348064422607 kJ/mol
Temperature: 159.37764874798455 K
Total Energy: -2899499.222931968 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2306 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899529.62638971 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.62638971 kJ/mol
Kinetic Energy: 30.607429787516594 kJ/mol
Temperature: 153.38448593122934 K
Total Energy: -2899499.0189599227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2308 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899529.3016667212 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3016667212 kJ/mol
Kinetic Energy: 30.079729944467545 kJ/mol
Temperature: 150.73999831126326 K
Total Energy: -2899499.221936777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2310 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899529.0273255757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0273255757 kJ/mol
Kinetic Energy: 29.78098990023136 kJ/mol
Temperature: 149.242907950186 K
Total Energy: -2899499.2463356755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2312 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899528.440811022 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.440811022 kJ/mol
Kinetic Energy: 30.031785517930984 kJ/mol
Temperature: 150.49973209914972 K
Total Energy: -2899498.4090255043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2314 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899528.603550918 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.603550918 kJ/mol
Kinetic Energy: 30.116879910230637 kJ/mol
Temperature: 150.9261697226001 K
Total Energy: -2899498.4866710077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2316 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899530.6123129823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6123129823 kJ/mol
Kinetic Energy: 32.00071081519127 kJ/mol
Temperature: 160.3667021993453 K
Total Energy: -2899498.611602167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2318 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899533.5297144447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5297144447 kJ/mol
Kinetic Energy: 34.29932555556297 kJ/mol
Temperature: 171.8858608726965 K
Total Energy: -2899499.230388889 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2320 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899535.5539830313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5539830313 kJ/mol
Kinetic Energy: 36.24660876393318 kJ/mol
Temperature: 181.64437493127318 K
Total Energy: -2899499.3073742674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2322 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899535.431840525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.431840525 kJ/mol
Kinetic Energy: 36.57850602269173 kJ/mol
Temperature: 183.30762763723632 K
Total Energy: -2899498.8533345023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2324 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899533.7986481483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7986481483 kJ/mol
Kinetic Energy: 35.3946537822485 kJ/mol
Temperature: 177.37493192970655 K
Total Energy: -2899498.403994366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2326 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899532.0017892444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0017892444 kJ/mol
Kinetic Energy: 33.31714679300785 kJ/mol
Temperature: 166.96382117080253 K
Total Energy: -2899498.6846424513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2328 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899530.5115653067 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5115653067 kJ/mol
Kinetic Energy: 31.339453920722008 kJ/mol
Temperature: 157.05291369992622 K
Total Energy: -2899499.172111386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2330 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899528.967626528 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.967626528 kJ/mol
Kinetic Energy: 29.585048407316208 kJ/mol
Temperature: 148.26097691670714 K
Total Energy: -2899499.3825781206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2332 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899527.2536765225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2536765225 kJ/mol
Kinetic Energy: 28.48444653302431 kJ/mol
Temperature: 142.7454777756436 K
Total Energy: -2899498.7692299895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2334 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899526.0176184266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0176184266 kJ/mol
Kinetic Energy: 27.048586294054985 kJ/mol
Temperature: 135.54988225676644 K
Total Energy: -2899498.9690321325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2336 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899526.3438515156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3438515156 kJ/mol
Kinetic Energy: 26.534722730517387 kJ/mol
Temperature: 132.97473305021165 K
Total Energy: -2899499.809128785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2338 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899527.94733127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.94733127 kJ/mol
Kinetic Energy: 27.67527547478676 kJ/mol
Temperature: 138.69043990870006 K
Total Energy: -2899500.2720557954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2340 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899529.3019126034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3019126034 kJ/mol
Kinetic Energy: 29.385198548436165 kJ/mol
Temperature: 147.25945970077134 K
Total Energy: -2899499.916714055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2342 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899529.519128244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.519128244 kJ/mol
Kinetic Energy: 30.063607186079025 kJ/mol
Temperature: 150.6592015562144 K
Total Energy: -2899499.455521058 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2344 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899528.570599284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.570599284 kJ/mol
Kinetic Energy: 29.77168983221054 kJ/mol
Temperature: 149.19630207173094 K
Total Energy: -2899498.798909452 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2346 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899526.917597617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.917597617 kJ/mol
Kinetic Energy: 28.794369637966156 kJ/mol
Temperature: 144.29861034703984 K
Total Energy: -2899498.123227979 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2348 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899525.5589626227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5589626227 kJ/mol
Kinetic Energy: 26.771129697561264 kJ/mol
Temperature: 134.1594506616648 K
Total Energy: -2899498.787832925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2350 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899524.6891106335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6891106335 kJ/mol
Kinetic Energy: 27.16662736237049 kJ/mol
Temperature: 136.14142714335247 K
Total Energy: -2899497.522483271 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2352 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899524.1983571206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1983571206 kJ/mol
Kinetic Energy: 26.68614934384823 kJ/mol
Temperature: 133.73358452527185 K
Total Energy: -2899497.512207777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2354 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899524.396544781 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.396544781 kJ/mol
Kinetic Energy: 26.75664010643959 kJ/mol
Temperature: 134.0868382763394 K
Total Energy: -2899497.6399046746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2356 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899525.897315995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.897315995 kJ/mol
Kinetic Energy: 28.758496776223183 kJ/mol
Temperature: 144.11883894854193 K
Total Energy: -2899497.1388192186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2358 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899528.415788717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.415788717 kJ/mol
Kinetic Energy: 31.204374074935913 kJ/mol
Temperature: 156.37598156778031 K
Total Energy: -2899497.211414642 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2360 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899530.730643801 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.730643801 kJ/mol
Kinetic Energy: 32.864567786455154 kJ/mol
Temperature: 164.69579021409461 K
Total Energy: -2899497.8660760145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2362 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899531.6042452333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6042452333 kJ/mol
Kinetic Energy: 34.90956589579582 kJ/mol
Temperature: 174.94398765860814 K
Total Energy: -2899496.6946793376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2364 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899530.5121029075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5121029075 kJ/mol
Kinetic Energy: 33.25072419643402 kJ/mol
Temperature: 166.6309544158864 K
Total Energy: -2899497.261378711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2366 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899527.9483903707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9483903707 kJ/mol
Kinetic Energy: 30.708786457777023 kJ/mol
Temperature: 153.89241949087562 K
Total Energy: -2899497.239603913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2368 / 10000 Time: 1.18 ps
Potential Energy QM region: -2899524.9651025813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9651025813 kJ/mol
Kinetic Energy: 28.48927789926529 kJ/mol
Temperature: 142.76968943380513 K
Total Energy: -2899496.475824682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2370 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899522.1110237776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1110237776 kJ/mol
Kinetic Energy: 26.462925851345062 kJ/mol
Temperature: 132.61493389426275 K
Total Energy: -2899495.6480979263 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2372 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899519.7286925213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7286925213 kJ/mol
Kinetic Energy: 24.571189165115356 kJ/mol
Temperature: 123.13478279536405 K
Total Energy: -2899495.157503356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2374 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899518.580471161 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.580471161 kJ/mol
Kinetic Energy: 23.38057640194893 kJ/mol
Temperature: 117.16820775494931 K
Total Energy: -2899495.199894759 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2376 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899519.516550312 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.516550312 kJ/mol
Kinetic Energy: 24.867836117744446 kJ/mol
Temperature: 124.62138394573691 K
Total Energy: -2899494.648714194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2378 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899521.896176329 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.896176329 kJ/mol
Kinetic Energy: 26.733051359653473 kJ/mol
Temperature: 133.96862685431967 K
Total Energy: -2899495.163124969 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2380 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899524.2016386553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2016386553 kJ/mol
Kinetic Energy: 30.07389098405838 kJ/mol
Temperature: 150.71073724795446 K
Total Energy: -2899494.127747671 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2382 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899525.285281312 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.285281312 kJ/mol
Kinetic Energy: 31.287571266293526 kJ/mol
Temperature: 156.79291165684367 K
Total Energy: -2899493.997710046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2384 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899525.137831082 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.137831082 kJ/mol
Kinetic Energy: 31.917472153902054 kJ/mol
Temperature: 159.9495642900179 K
Total Energy: -2899493.220358928 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2386 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899523.7124391445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7124391445 kJ/mol
Kinetic Energy: 30.622095435857773 kJ/mol
Temperature: 153.45798060057194 K
Total Energy: -2899493.0903437086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2388 / 10000 Time: 1.19 ps
Potential Energy QM region: -2899521.736305512 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.736305512 kJ/mol
Kinetic Energy: 28.215964440256357 kJ/mol
Temperature: 141.40002054297688 K
Total Energy: -2899493.5203410718 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2390 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899519.8936121403 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8936121403 kJ/mol
Kinetic Energy: 25.751905217766762 kJ/mol
Temperature: 129.05176197407803 K
Total Energy: -2899494.1417069226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2392 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899518.590543704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.590543704 kJ/mol
Kinetic Energy: 25.664117604494095 kJ/mol
Temperature: 128.61182768274955 K
Total Energy: -2899492.9264260996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2394 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899518.3199372375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.3199372375 kJ/mol
Kinetic Energy: 24.440161883831024 kJ/mol
Temperature: 122.4781594747427 K
Total Energy: -2899493.8797753537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2396 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899519.9946166673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9946166673 kJ/mol
Kinetic Energy: 26.370879411697388 kJ/mol
Temperature: 132.1536571413576 K
Total Energy: -2899493.6237372556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2398 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899523.654600316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.654600316 kJ/mol
Kinetic Energy: 29.992504715919495 kJ/mol
Temperature: 150.302882325571 K
Total Energy: -2899493.6620956003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2400 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899528.0717433174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0717433174 kJ/mol
Kinetic Energy: 34.34199431538582 kJ/mol
Temperature: 172.09968888230676 K
Total Energy: -2899493.729749002 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2402 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899531.6293223887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6293223887 kJ/mol
Kinetic Energy: 37.56223030388355 kJ/mol
Temperature: 188.23741247105522 K
Total Energy: -2899494.067092085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2404 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899534.007443926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.007443926 kJ/mol
Kinetic Energy: 39.899337604641914 kJ/mol
Temperature: 199.94947076479508 K
Total Energy: -2899494.108106321 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2406 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899535.0946858753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0946858753 kJ/mol
Kinetic Energy: 41.63308095932007 kJ/mol
Temperature: 208.63786227757916 K
Total Energy: -2899493.461604916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2408 / 10000 Time: 1.2 ps
Potential Energy QM region: -2899534.6301586414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6301586414 kJ/mol
Kinetic Energy: 41.79993399977684 kJ/mol
Temperature: 209.4740209493198 K
Total Energy: -2899492.8302246416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2410 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899532.602442383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.602442383 kJ/mol
Kinetic Energy: 41.21845385432243 kJ/mol
Temperature: 206.56002151163696 K
Total Energy: -2899491.3839885285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2412 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899529.6413542465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6413542465 kJ/mol
Kinetic Energy: 37.36363749206066 kJ/mol
Temperature: 187.24219475553457 K
Total Energy: -2899492.2777167545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2414 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899526.3817374087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3817374087 kJ/mol
Kinetic Energy: 33.35574811697006 kJ/mol
Temperature: 167.1572658433318 K
Total Energy: -2899493.0259892917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2416 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899524.3672331763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3672331763 kJ/mol
Kinetic Energy: 31.710693418979645 kJ/mol
Temperature: 158.9133240641065 K
Total Energy: -2899492.6565397573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2418 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899524.535345894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.535345894 kJ/mol
Kinetic Energy: 32.386597603559494 kJ/mol
Temperature: 162.30051523338363 K
Total Energy: -2899492.1487482903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2420 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899525.9334199657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9334199657 kJ/mol
Kinetic Energy: 33.163431376218796 kJ/mol
Temperature: 166.19349970481946 K
Total Energy: -2899492.7699885895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.023968706408112578 kJ/mol
Step: 2422 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899527.281017171 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.281017171 kJ/mol
Kinetic Energy: 34.278833001852036 kJ/mol
Temperature: 171.78316555204427 K
Total Energy: -2899493.0021841694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2424 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899527.629941903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.629941903 kJ/mol
Kinetic Energy: 33.901952505111694 kJ/mol
Temperature: 169.89448618068454 K
Total Energy: -2899493.727989398 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2426 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899526.5865494316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5865494316 kJ/mol
Kinetic Energy: 32.46734446287155 kJ/mol
Temperature: 162.7051658555405 K
Total Energy: -2899494.1192049687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2428 / 10000 Time: 1.21 ps
Potential Energy QM region: -2899524.847299828 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.847299828 kJ/mol
Kinetic Energy: 30.163994908332825 kJ/mol
Temperature: 151.16227938008274 K
Total Energy: -2899494.68330492 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2430 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899522.8854569495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8854569495 kJ/mol
Kinetic Energy: 28.403885394334793 kJ/mol
Temperature: 142.3417578641806 K
Total Energy: -2899494.481571555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2432 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899520.6342658224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6342658224 kJ/mol
Kinetic Energy: 26.34463293850422 kJ/mol
Temperature: 132.02212692708642 K
Total Energy: -2899494.289632884 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2434 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899518.525916379 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.525916379 kJ/mol
Kinetic Energy: 23.760272070765495 kJ/mol
Temperature: 119.07099493361979 K
Total Energy: -2899494.765644308 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2436 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899517.581279948 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.581279948 kJ/mol
Kinetic Energy: 22.959471739828587 kJ/mol
Temperature: 115.0579056952541 K
Total Energy: -2899494.621808208 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2438 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899518.9727619314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.9727619314 kJ/mol
Kinetic Energy: 25.211933940649033 kJ/mol
Temperature: 126.34577792597896 K
Total Energy: -2899493.7608279907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2440 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899522.254950758 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.254950758 kJ/mol
Kinetic Energy: 28.739126093685627 kJ/mol
Temperature: 144.0217657148929 K
Total Energy: -2899493.5158246644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2442 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899525.70094379 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.70094379 kJ/mol
Kinetic Energy: 33.028577372431755 kJ/mol
Temperature: 165.51769934555247 K
Total Energy: -2899492.6723664175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2444 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899528.385865885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.385865885 kJ/mol
Kinetic Energy: 35.51652257889509 kJ/mol
Temperature: 177.98565889549442 K
Total Energy: -2899492.869343306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2446 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899530.047751938 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.047751938 kJ/mol
Kinetic Energy: 36.76604464650154 kJ/mol
Temperature: 184.24744896836458 K
Total Energy: -2899493.2817072915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2448 / 10000 Time: 1.22 ps
Potential Energy QM region: -2899530.395547743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.395547743 kJ/mol
Kinetic Energy: 37.03241029381752 kJ/mol
Temperature: 185.58229995608013 K
Total Energy: -2899493.363137449 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2450 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899529.8332800316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8332800316 kJ/mol
Kinetic Energy: 36.97309306263924 kJ/mol
Temperature: 185.28504066072904 K
Total Energy: -2899492.860186969 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2452 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899528.493291936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.493291936 kJ/mol
Kinetic Energy: 34.76955962181091 kJ/mol
Temperature: 174.24236747973637 K
Total Energy: -2899493.723732314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2454 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899526.8262539203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8262539203 kJ/mol
Kinetic Energy: 32.49051317572594 kJ/mol
Temperature: 162.82127234130326 K
Total Energy: -2899494.3357407446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2456 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899525.5273254756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5273254756 kJ/mol
Kinetic Energy: 31.743387311697006 kJ/mol
Temperature: 159.07716454213278 K
Total Energy: -2899493.783938164 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2458 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899525.4618537826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4618537826 kJ/mol
Kinetic Energy: 32.399310395121574 kJ/mol
Temperature: 162.36422345756444 K
Total Energy: -2899493.0625433875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2460 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899526.9575750628 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9575750628 kJ/mol
Kinetic Energy: 34.02189598977566 kJ/mol
Temperature: 170.4955647378748 K
Total Energy: -2899492.935679073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2462 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899529.02603273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.02603273 kJ/mol
Kinetic Energy: 36.95528596639633 kJ/mol
Temperature: 185.19580310232877 K
Total Energy: -2899492.0707467636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2464 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899530.79507772 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.79507772 kJ/mol
Kinetic Energy: 38.590739607810974 kJ/mol
Temperature: 193.39163064466797 K
Total Energy: -2899492.2043381124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2466 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899532.1229205113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1229205113 kJ/mol
Kinetic Energy: 39.30367764830589 kJ/mol
Temperature: 196.96441135841258 K
Total Energy: -2899492.819242863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2468 / 10000 Time: 1.23 ps
Potential Energy QM region: -2899532.3564820923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3564820923 kJ/mol
Kinetic Energy: 39.620134234428406 kJ/mol
Temperature: 198.55028547848488 K
Total Energy: -2899492.736347858 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2470 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899531.1055493904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1055493904 kJ/mol
Kinetic Energy: 38.432764291763306 kJ/mol
Temperature: 192.59996134051497 K
Total Energy: -2899492.6727850987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2472 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899528.737545304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.737545304 kJ/mol
Kinetic Energy: 36.20078983902931 kJ/mol
Temperature: 181.4147603477851 K
Total Energy: -2899492.536755465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2474 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899526.344590427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.344590427 kJ/mol
Kinetic Energy: 33.3470159471035 kJ/mol
Temperature: 167.1135059002283 K
Total Energy: -2899492.99757448 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2476 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899524.4769497723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4769497723 kJ/mol
Kinetic Energy: 32.216099448502064 kJ/mol
Temperature: 161.4460896234171 K
Total Energy: -2899492.260850324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 2.9539103574315857 kJ/mol
Step: 2478 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899524.0913541294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0913541294 kJ/mol
Kinetic Energy: 31.60695070028305 kJ/mol
Temperature: 158.3934331850992 K
Total Energy: -2899492.484403429 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2480 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899525.1357481247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1357481247 kJ/mol
Kinetic Energy: 32.45914649963379 kJ/mol
Temperature: 162.66408300782552 K
Total Energy: -2899492.676601625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2482 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899543.450344309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.450344309 kJ/mol
Kinetic Energy: 51.949891686439514 kJ/mol
Temperature: 260.33899238927563 K
Total Energy: -2899491.500452623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2484 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899542.2019921467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.2019921467 kJ/mol
Kinetic Energy: 46.464757204055786 kJ/mol
Temperature: 232.85107397584414 K
Total Energy: -2899495.7372349426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2486 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899537.9443150796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.9443150796 kJ/mol
Kinetic Energy: 42.99280859529972 kJ/mol
Temperature: 215.45193081907715 K
Total Energy: -2899494.9515064843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2488 / 10000 Time: 1.24 ps
Potential Energy QM region: -2899533.2083087396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2083087396 kJ/mol
Kinetic Energy: 38.49381697177887 kJ/mol
Temperature: 192.9059175741459 K
Total Energy: -2899494.714491768 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2490 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899529.029630666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.029630666 kJ/mol
Kinetic Energy: 34.266174256801605 kJ/mol
Temperature: 171.7197281737484 K
Total Energy: -2899494.7634564093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2492 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899525.3797077266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3797077266 kJ/mol
Kinetic Energy: 30.56691148877144 kJ/mol
Temperature: 153.1814346307125 K
Total Energy: -2899494.812796238 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2494 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899521.651955592 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.651955592 kJ/mol
Kinetic Energy: 27.16910871863365 kJ/mol
Temperature: 136.15386208341374 K
Total Energy: -2899494.4828468733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2496 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899518.004882838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.004882838 kJ/mol
Kinetic Energy: 23.179451897740364 kJ/mol
Temperature: 116.16030284753411 K
Total Energy: -2899494.8254309404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2498 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899516.125976893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.125976893 kJ/mol
Kinetic Energy: 20.769872084259987 kJ/mol
Temperature: 104.08505956292171 K
Total Energy: -2899495.356104809 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2500 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899517.3797141607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.3797141607 kJ/mol
Kinetic Energy: 22.154336094856262 kJ/mol
Temperature: 111.02309068901803 K
Total Energy: -2899495.225378066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2502 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899520.972928661 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.972928661 kJ/mol
Kinetic Energy: 26.111322343349457 kJ/mol
Temperature: 130.85292631309963 K
Total Energy: -2899494.8616063176 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2504 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899523.834438666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.834438666 kJ/mol
Kinetic Energy: 28.375400468707085 kJ/mol
Temperature: 142.1990099854947 K
Total Energy: -2899495.459038197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2506 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899524.9624831122 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9624831122 kJ/mol
Kinetic Energy: 30.241728901863098 kJ/mol
Temperature: 151.55183148294782 K
Total Energy: -2899494.7207542104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2508 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899525.7938525155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7938525155 kJ/mol
Kinetic Energy: 30.65545678138733 kJ/mol
Temperature: 153.62516591699833 K
Total Energy: -2899495.138395734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2510 / 10000 Time: 1.25 ps
Potential Energy QM region: -2899527.314606373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.314606373 kJ/mol
Kinetic Energy: 32.669737964868546 kJ/mol
Temperature: 163.71943015264563 K
Total Energy: -2899494.6448684083 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2512 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899528.835184528 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.835184528 kJ/mol
Kinetic Energy: 34.120228946208954 kJ/mol
Temperature: 170.98834541489754 K
Total Energy: -2899494.714955582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2514 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899529.8304998875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8304998875 kJ/mol
Kinetic Energy: 35.07514940202236 kJ/mol
Temperature: 175.77378425236222 K
Total Energy: -2899494.7553504854 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2516 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899529.842917085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.842917085 kJ/mol
Kinetic Energy: 34.80010746791959 kJ/mol
Temperature: 174.39545337111025 K
Total Energy: -2899495.0428096172 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2518 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899529.1225133436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1225133436 kJ/mol
Kinetic Energy: 33.77101171761751 kJ/mol
Temperature: 169.23829631055642 K
Total Energy: -2899495.351501626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2520 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899528.845112863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.845112863 kJ/mol
Kinetic Energy: 32.753931522369385 kJ/mol
Temperature: 164.14135337931444 K
Total Energy: -2899496.0911813406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2522 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899529.1249587755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1249587755 kJ/mol
Kinetic Energy: 32.401141822338104 kJ/mol
Temperature: 162.37340137691533 K
Total Energy: -2899496.723816953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2524 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899528.7179896855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7179896855 kJ/mol
Kinetic Energy: 33.715130776166916 kJ/mol
Temperature: 168.95825745929528 K
Total Energy: -2899495.0028589093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2526 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899527.1934323013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1934323013 kJ/mol
Kinetic Energy: 32.09911787509918 kJ/mol
Temperature: 160.85985423467676 K
Total Energy: -2899495.094314426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2528 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899525.8057875866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8057875866 kJ/mol
Kinetic Energy: 30.532723546028137 kJ/mol
Temperature: 153.01010694788738 K
Total Energy: -2899495.2730640406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2530 / 10000 Time: 1.26 ps
Potential Energy QM region: -2899525.2307481826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2307481826 kJ/mol
Kinetic Energy: 29.586400255560875 kJ/mol
Temperature: 148.26775149887573 K
Total Energy: -2899495.644347927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2532 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899525.606048602 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.606048602 kJ/mol
Kinetic Energy: 30.12475212663412 kJ/mol
Temperature: 150.9656201395273 K
Total Energy: -2899495.4812964755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2534 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899526.340303825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.340303825 kJ/mol
Kinetic Energy: 30.398617058992386 kJ/mol
Temperature: 152.33805265529168 K
Total Energy: -2899495.941686766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2536 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899526.724334497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.724334497 kJ/mol
Kinetic Energy: 30.598642680794 kJ/mol
Temperature: 153.34045068041524 K
Total Energy: -2899496.125691816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2538 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899527.0495571396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0495571396 kJ/mol
Kinetic Energy: 31.179905086755753 kJ/mol
Temperature: 156.25335894969948 K
Total Energy: -2899495.869652053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2540 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899528.6549712997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6549712997 kJ/mol
Kinetic Energy: 32.60759473592043 kJ/mol
Temperature: 163.4080087986644 K
Total Energy: -2899496.047376564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2542 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899531.8189253015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8189253015 kJ/mol
Kinetic Energy: 36.30077053233981 kJ/mol
Temperature: 181.91579840792085 K
Total Energy: -2899495.518154769 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2544 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899534.3238097117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3238097117 kJ/mol
Kinetic Energy: 38.04892748594284 kJ/mol
Temperature: 190.67642148267726 K
Total Energy: -2899496.274882226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2546 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899534.583821785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.583821785 kJ/mol
Kinetic Energy: 37.8929273635149 kJ/mol
Temperature: 189.89465056137053 K
Total Energy: -2899496.6908944217 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2548 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899533.378537975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.378537975 kJ/mol
Kinetic Energy: 36.05764718353748 kJ/mol
Temperature: 180.69742266932377 K
Total Energy: -2899497.3208907912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2550 / 10000 Time: 1.27 ps
Potential Energy QM region: -2899532.196354022 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.196354022 kJ/mol
Kinetic Energy: 34.29289922118187 kJ/mol
Temperature: 171.8536562739337 K
Total Energy: -2899497.9034548006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2552 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899531.1259068847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1259068847 kJ/mol
Kinetic Energy: 33.18613836169243 kJ/mol
Temperature: 166.30729231393758 K
Total Energy: -2899497.939768523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2554 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899529.7730411827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7730411827 kJ/mol
Kinetic Energy: 32.30755738914013 kJ/mol
Temperature: 161.90441720291284 K
Total Energy: -2899497.4654837935 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2556 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899527.706402305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.706402305 kJ/mol
Kinetic Energy: 30.078152984380722 kJ/mol
Temperature: 150.73209561528614 K
Total Energy: -2899497.6282493207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.9337795221263339 kJ/mol
Step: 2558 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899524.8764194474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8764194474 kJ/mol
Kinetic Energy: 26.731279358267784 kJ/mol
Temperature: 133.95974673849486 K
Total Energy: -2899498.145140089 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2560 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899522.7100587506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7100587506 kJ/mol
Kinetic Energy: 25.094119250774384 kJ/mol
Temperature: 125.75536750056845 K
Total Energy: -2899497.6159395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2562 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899522.4807050824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4807050824 kJ/mol
Kinetic Energy: 25.2057603597641 kJ/mol
Temperature: 126.31483996297573 K
Total Energy: -2899497.2749447227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2564 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899523.203514445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.203514445 kJ/mol
Kinetic Energy: 25.676334843039513 kJ/mol
Temperature: 128.67305251824857 K
Total Energy: -2899497.527179602 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2566 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899523.5080022546 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5080022546 kJ/mol
Kinetic Energy: 25.982234984636307 kJ/mol
Temperature: 130.20602461982148 K
Total Energy: -2899497.52576727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2568 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899523.56760704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.56760704 kJ/mol
Kinetic Energy: 26.475962415337563 kJ/mol
Temperature: 132.68026465480622 K
Total Energy: -2899497.0916446247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2570 / 10000 Time: 1.28 ps
Potential Energy QM region: -2899524.7014923114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7014923114 kJ/mol
Kinetic Energy: 27.494159132242203 kJ/mol
Temperature: 137.7828028647601 K
Total Energy: -2899497.207333179 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2572 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899527.192180783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.192180783 kJ/mol
Kinetic Energy: 29.974705442786217 kJ/mol
Temperature: 150.2136839714965 K
Total Energy: -2899497.2174753402 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2574 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899529.9150057784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9150057784 kJ/mol
Kinetic Energy: 32.66054865717888 kJ/mol
Temperature: 163.67337933276863 K
Total Energy: -2899497.2544571212 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2576 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899531.9704513736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9704513736 kJ/mol
Kinetic Energy: 35.00269424915314 kJ/mol
Temperature: 175.41068625775546 K
Total Energy: -2899496.9677571245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2578 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899532.9664053135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9664053135 kJ/mol
Kinetic Energy: 35.55048903822899 kJ/mol
Temperature: 178.1558766478507 K
Total Energy: -2899497.4159162752 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2580 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899533.3973470493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3973470493 kJ/mol
Kinetic Energy: 35.09962099790573 kJ/mol
Temperature: 175.89641993855165 K
Total Energy: -2899498.2977260514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2582 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899534.443894699 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.443894699 kJ/mol
Kinetic Energy: 35.97536998987198 kJ/mol
Temperature: 180.28510300897142 K
Total Energy: -2899498.4685247093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2584 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899535.873374795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.873374795 kJ/mol
Kinetic Energy: 37.1747111082077 kJ/mol
Temperature: 186.29541887571366 K
Total Energy: -2899498.698663687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2586 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899536.1722819344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1722819344 kJ/mol
Kinetic Energy: 37.59593956172466 kJ/mol
Temperature: 188.40634129719243 K
Total Energy: -2899498.5763423727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2588 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899535.1116375066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1116375066 kJ/mol
Kinetic Energy: 36.206050395965576 kJ/mol
Temperature: 181.44112282993345 K
Total Energy: -2899498.9055871107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2590 / 10000 Time: 1.29 ps
Potential Energy QM region: -2899533.794584521 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.794584521 kJ/mol
Kinetic Energy: 35.29506782442331 kJ/mol
Temperature: 176.87587202650568 K
Total Energy: -2899498.4995166967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2592 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899532.9565327265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9565327265 kJ/mol
Kinetic Energy: 34.972190376371145 kJ/mol
Temperature: 175.25782073202987 K
Total Energy: -2899497.98434235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2594 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899532.384301434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.384301434 kJ/mol
Kinetic Energy: 35.196847192943096 kJ/mol
Temperature: 176.38365424892612 K
Total Energy: -2899497.187454241 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2596 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899531.6346903434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6346903434 kJ/mol
Kinetic Energy: 34.01522447913885 kJ/mol
Temperature: 170.46213147554224 K
Total Energy: -2899497.6194658643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2598 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899530.627328717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.627328717 kJ/mol
Kinetic Energy: 33.445864483714104 kJ/mol
Temperature: 167.6088703290068 K
Total Energy: -2899497.1814642334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2600 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899529.6660977793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6660977793 kJ/mol
Kinetic Energy: 32.20128454267979 kJ/mol
Temperature: 161.3718469728762 K
Total Energy: -2899497.4648132366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2602 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899529.10552461 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.10552461 kJ/mol
Kinetic Energy: 31.67466512322426 kJ/mol
Temperature: 158.73277373166164 K
Total Energy: -2899497.4308594866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2604 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899529.362658706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.362658706 kJ/mol
Kinetic Energy: 31.737116158008575 kJ/mol
Temperature: 159.0457376078435 K
Total Energy: -2899497.625542548 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2606 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899530.396516361 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.396516361 kJ/mol
Kinetic Energy: 32.9873091429472 kJ/mol
Temperature: 165.31088988102948 K
Total Energy: -2899497.409207218 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2608 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899531.634937726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.634937726 kJ/mol
Kinetic Energy: 34.64569552242756 kJ/mol
Temperature: 173.6216413573163 K
Total Energy: -2899496.9892422035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2610 / 10000 Time: 1.3 ps
Potential Energy QM region: -2899533.2534198742 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2534198742 kJ/mol
Kinetic Energy: 36.35483467951417 kJ/mol
Temperature: 182.18673267058904 K
Total Energy: -2899496.8985851947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2612 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899534.7001580372 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7001580372 kJ/mol
Kinetic Energy: 36.93621663376689 kJ/mol
Temperature: 185.10024003797724 K
Total Energy: -2899497.7639414035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2614 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899535.7763463864 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7763463864 kJ/mol
Kinetic Energy: 38.42062846571207 kJ/mol
Temperature: 192.5391444913662 K
Total Energy: -2899497.3557179207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2616 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899536.198248469 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.198248469 kJ/mol
Kinetic Energy: 38.81277867406607 kJ/mol
Temperature: 194.50434570341747 K
Total Energy: -2899497.3854697947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2618 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899535.594566959 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.594566959 kJ/mol
Kinetic Energy: 38.05794398859143 kJ/mol
Temperature: 190.7216063163354 K
Total Energy: -2899497.5366229704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2620 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899534.1490463703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1490463703 kJ/mol
Kinetic Energy: 36.853139121085405 kJ/mol
Temperature: 184.68390970042333 K
Total Energy: -2899497.295907249 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2622 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899532.2478399854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2478399854 kJ/mol
Kinetic Energy: 36.079711090773344 kJ/mol
Temperature: 180.80799258951964 K
Total Energy: -2899496.1681288946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2624 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899530.169014355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.169014355 kJ/mol
Kinetic Energy: 34.32456577569246 kJ/mol
Temperature: 172.01234840256194 K
Total Energy: -2899495.8444485795 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2626 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899527.931700723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.931700723 kJ/mol
Kinetic Energy: 32.14148924686015 kJ/mol
Temperature: 161.07219192918018 K
Total Energy: -2899495.790211476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.6712045708917971 kJ/mol
Step: 2628 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899525.6089476235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6089476235 kJ/mol
Kinetic Energy: 30.46756734699011 kJ/mol
Temperature: 152.68358655189002 K
Total Energy: -2899495.1413802765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2630 / 10000 Time: 1.31 ps
Potential Energy QM region: -2899523.9316420453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9316420453 kJ/mol
Kinetic Energy: 28.88010013103485 kJ/mol
Temperature: 144.72823569288758 K
Total Energy: -2899495.051541914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2632 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899524.1005429868 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1005429868 kJ/mol
Kinetic Energy: 29.182368202134967 kJ/mol
Temperature: 146.24300622478063 K
Total Energy: -2899494.9181747846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2634 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899525.5574068446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5574068446 kJ/mol
Kinetic Energy: 31.07744538411498 kJ/mol
Temperature: 155.73989771080016 K
Total Energy: -2899494.4799614605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2636 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899527.3628645507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3628645507 kJ/mol
Kinetic Energy: 32.43578001856804 kJ/mol
Temperature: 162.54698543670725 K
Total Energy: -2899494.927084532 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2638 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899529.0431380295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0431380295 kJ/mol
Kinetic Energy: 34.55291712284088 kJ/mol
Temperature: 173.15669649834192 K
Total Energy: -2899494.4902209067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2640 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899530.520610951 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.520610951 kJ/mol
Kinetic Energy: 36.207333981990814 kJ/mol
Temperature: 181.4475553263566 K
Total Energy: -2899494.313276969 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2642 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899532.0780015304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0780015304 kJ/mol
Kinetic Energy: 37.18181286007166 kJ/mol
Temperature: 186.33100822661396 K
Total Energy: -2899494.8961886703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2644 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899534.1618116116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1618116116 kJ/mol
Kinetic Energy: 38.825682297348976 kJ/mol
Temperature: 194.56901025178496 K
Total Energy: -2899495.3361293143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2646 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899535.6918540862 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6918540862 kJ/mol
Kinetic Energy: 41.517632238566875 kJ/mol
Temperature: 208.05930854709348 K
Total Energy: -2899494.1742218477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2648 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899535.4185393904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4185393904 kJ/mol
Kinetic Energy: 42.38442923128605 kJ/mol
Temperature: 212.40313003285547 K
Total Energy: -2899493.034110159 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2650 / 10000 Time: 1.32 ps
Potential Energy QM region: -2899543.450344309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.450344309 kJ/mol
Kinetic Energy: 44.18240064382553 kJ/mol
Temperature: 221.41339070308965 K
Total Energy: -2899499.2679436654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2652 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899540.2051322153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.2051322153 kJ/mol
Kinetic Energy: 38.45202413201332 kJ/mol
Temperature: 192.69647910487396 K
Total Energy: -2899501.7531080833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2654 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899534.975227174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.975227174 kJ/mol
Kinetic Energy: 33.17351704463363 kJ/mol
Temperature: 166.24404250033746 K
Total Energy: -2899501.8017101292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2656 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899531.7293865904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7293865904 kJ/mol
Kinetic Energy: 29.6949250549078 kJ/mol
Temperature: 148.81160704879215 K
Total Energy: -2899502.0344615355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2658 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899529.451865827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.451865827 kJ/mol
Kinetic Energy: 27.679890405386686 kJ/mol
Temperature: 138.7135669325172 K
Total Energy: -2899501.771975422 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2660 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899525.922848834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.922848834 kJ/mol
Kinetic Energy: 24.47827884182334 kJ/mol
Temperature: 122.66917682077604 K
Total Energy: -2899501.4445699924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2662 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899521.3574452717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3574452717 kJ/mol
Kinetic Energy: 19.9433536157012 kJ/mol
Temperature: 99.94308778376035 K
Total Energy: -2899501.414091656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2664 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899518.577505039 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.577505039 kJ/mol
Kinetic Energy: 17.011126950383186 kJ/mol
Temperature: 85.24867917722383 K
Total Energy: -2899501.5663780887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2666 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899520.302072969 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.302072969 kJ/mol
Kinetic Energy: 18.4700438529253 kJ/mol
Temperature: 92.5598196639063 K
Total Energy: -2899501.832029116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2668 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899525.3985563847 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3985563847 kJ/mol
Kinetic Energy: 23.086536571383476 kJ/mol
Temperature: 115.69467180084635 K
Total Energy: -2899502.3120198133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2670 / 10000 Time: 1.33 ps
Potential Energy QM region: -2899529.2772385934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2772385934 kJ/mol
Kinetic Energy: 27.141816794872284 kJ/mol
Temperature: 136.01709275239597 K
Total Energy: -2899502.1354217986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2672 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899528.8140201513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8140201513 kJ/mol
Kinetic Energy: 26.390570998191833 kJ/mol
Temperature: 132.25233853644986 K
Total Energy: -2899502.423449153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2674 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899526.218653897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.218653897 kJ/mol
Kinetic Energy: 24.409388333559036 kJ/mol
Temperature: 122.32394250123279 K
Total Energy: -2899501.8092655633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2676 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899525.5685087214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5685087214 kJ/mol
Kinetic Energy: 22.96455627679825 kJ/mol
Temperature: 115.08338608007256 K
Total Energy: -2899502.6039524446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2678 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899526.327948223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.327948223 kJ/mol
Kinetic Energy: 23.862304270267487 kJ/mol
Temperature: 119.58231380546536 K
Total Energy: -2899502.4656439526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2680 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899524.6274605207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6274605207 kJ/mol
Kinetic Energy: 21.94574933499098 kJ/mol
Temperature: 109.97778982069599 K
Total Energy: -2899502.6817111857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2682 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899520.1362863155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.1362863155 kJ/mol
Kinetic Energy: 18.281323425471783 kJ/mol
Temperature: 91.61407590330194 K
Total Energy: -2899501.85496289 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2684 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899516.3437935994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3437935994 kJ/mol
Kinetic Energy: 14.376055624336004 kJ/mol
Temperature: 72.04341942350493 K
Total Energy: -2899501.967737975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2686 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899516.9250351065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9250351065 kJ/mol
Kinetic Energy: 15.331448778510094 kJ/mol
Temperature: 76.83122711701392 K
Total Energy: -2899501.593586328 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2688 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899521.742050512 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.742050512 kJ/mol
Kinetic Energy: 19.766981511376798 kJ/mol
Temperature: 99.05922576913798 K
Total Energy: -2899501.975069001 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2690 / 10000 Time: 1.34 ps
Potential Energy QM region: -2899526.9478984373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9478984373 kJ/mol
Kinetic Energy: 24.790628656512126 kJ/mol
Temperature: 124.23447047951686 K
Total Energy: -2899502.1572697805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2692 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899529.1846640813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1846640813 kJ/mol
Kinetic Energy: 26.32821738347411 kJ/mol
Temperature: 131.93986286613622 K
Total Energy: -2899502.856446698 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2694 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899528.8549955534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8549955534 kJ/mol
Kinetic Energy: 26.74132691323757 kJ/mol
Temperature: 134.01009853427144 K
Total Energy: -2899502.11366864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2696 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899529.641962146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.641962146 kJ/mol
Kinetic Energy: 27.18717187643051 kJ/mol
Temperature: 136.24438285540276 K
Total Energy: -2899502.4547902695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2698 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899532.4559099437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4559099437 kJ/mol
Kinetic Energy: 30.451275408267975 kJ/mol
Temperature: 152.60194197529324 K
Total Energy: -2899502.0046345354 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2700 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899533.527894367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.527894367 kJ/mol
Kinetic Energy: 31.667336493730545 kJ/mol
Temperature: 158.69604741797644 K
Total Energy: -2899501.8605578733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2702 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899530.752443841 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.752443841 kJ/mol
Kinetic Energy: 28.162871152162552 kJ/mol
Temperature: 141.13395159314337 K
Total Energy: -2899502.589572689 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2704 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899526.2497206195 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2497206195 kJ/mol
Kinetic Energy: 24.001575149595737 kJ/mol
Temperature: 120.28024866570203 K
Total Energy: -2899502.24814547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2706 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899523.967490497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.967490497 kJ/mol
Kinetic Energy: 22.19994729105383 kJ/mol
Temperature: 111.25166427164294 K
Total Energy: -2899501.767543206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2708 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899525.693029909 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.693029909 kJ/mol
Kinetic Energy: 23.23392805457115 kJ/mol
Temperature: 116.43330183402227 K
Total Energy: -2899502.4591018544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2710 / 10000 Time: 1.35 ps
Potential Energy QM region: -2899529.4562451234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4562451234 kJ/mol
Kinetic Energy: 27.064894258975983 kJ/mol
Temperature: 135.63160714622487 K
Total Energy: -2899502.3913508644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2712 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899531.528230193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.528230193 kJ/mol
Kinetic Energy: 28.71713089942932 kJ/mol
Temperature: 143.9115401393584 K
Total Energy: -2899502.8110992936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2714 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899531.1507062595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1507062595 kJ/mol
Kinetic Energy: 28.035329043865204 kJ/mol
Temperature: 140.49479368764187 K
Total Energy: -2899503.1153772157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2716 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899531.5351496437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5351496437 kJ/mol
Kinetic Energy: 27.974763870239258 kJ/mol
Temperature: 140.19128051824336 K
Total Energy: -2899503.5603857734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2718 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899534.5842721113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5842721113 kJ/mol
Kinetic Energy: 30.80573543906212 kJ/mol
Temperature: 154.37826458663196 K
Total Energy: -2899503.7785366722 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2720 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899537.2971127783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2971127783 kJ/mol
Kinetic Energy: 33.55153235793114 kJ/mol
Temperature: 168.1384088325252 K
Total Energy: -2899503.7455804204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2722 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899536.4975916734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4975916734 kJ/mol
Kinetic Energy: 32.61440068483353 kJ/mol
Temperature: 163.44211577800104 K
Total Energy: -2899503.8831909886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2724 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899532.80587199 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.80587199 kJ/mol
Kinetic Energy: 29.64258010685444 kJ/mol
Temperature: 148.54928829141852 K
Total Energy: -2899503.163291883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2726 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899529.5088206064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5088206064 kJ/mol
Kinetic Energy: 26.229380577802658 kJ/mol
Temperature: 131.44455722517765 K
Total Energy: -2899503.2794400286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2728 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899529.0479925736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0479925736 kJ/mol
Kinetic Energy: 25.454446345567703 kJ/mol
Temperature: 127.56109201208912 K
Total Energy: -2899503.593546228 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2730 / 10000 Time: 1.36 ps
Potential Energy QM region: -2899530.3714554897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3714554897 kJ/mol
Kinetic Energy: 26.703374415636063 kJ/mol
Temperature: 133.81990535650948 K
Total Energy: -2899503.668081074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2732 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899530.3218255974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3218255974 kJ/mol
Kinetic Energy: 26.750533804297447 kJ/mol
Temperature: 134.0562374705378 K
Total Energy: -2899503.571291793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2734 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899527.352376905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.352376905 kJ/mol
Kinetic Energy: 24.235193222761154 kJ/mol
Temperature: 121.45099015904155 K
Total Energy: -2899503.117183682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2736 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899524.165126314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.165126314 kJ/mol
Kinetic Energy: 21.547181725502014 kJ/mol
Temperature: 107.98042877748819 K
Total Energy: -2899502.6179445884 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2738 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899524.5932909925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5932909925 kJ/mol
Kinetic Energy: 21.903078392148018 kJ/mol
Temperature: 109.76395087121196 K
Total Energy: -2899502.6902126004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2740 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899527.5201192135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5201192135 kJ/mol
Kinetic Energy: 23.945606261491776 kJ/mol
Temperature: 119.99976908314426 K
Total Energy: -2899503.574512952 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2742 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899528.50787396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.50787396 kJ/mol
Kinetic Energy: 26.084114223718643 kJ/mol
Temperature: 130.71657695375453 K
Total Energy: -2899502.423759736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2744 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899525.991433251 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.991433251 kJ/mol
Kinetic Energy: 23.254085153341293 kJ/mol
Temperature: 116.53431607318534 K
Total Energy: -2899502.737348098 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2746 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899523.1491987472 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1491987472 kJ/mol
Kinetic Energy: 20.223803907632828 kJ/mol
Temperature: 101.3485218288869 K
Total Energy: -2899502.9253948396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2748 / 10000 Time: 1.37 ps
Potential Energy QM region: -2899523.6817870685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6817870685 kJ/mol
Kinetic Energy: 20.609069406986237 kJ/mol
Temperature: 103.27922136738466 K
Total Energy: -2899503.0727176615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2750 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899526.908052618 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.908052618 kJ/mol
Kinetic Energy: 23.38349062204361 kJ/mol
Temperature: 117.18281192636181 K
Total Energy: -2899503.524561996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2752 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899529.509750574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.509750574 kJ/mol
Kinetic Energy: 26.144724875688553 kJ/mol
Temperature: 131.02031803096688 K
Total Energy: -2899503.365025698 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2754 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899528.3127326705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3127326705 kJ/mol
Kinetic Energy: 25.101926654577255 kJ/mol
Temperature: 125.79449311899099 K
Total Energy: -2899503.210806016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2756 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899525.074718325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.074718325 kJ/mol
Kinetic Energy: 21.87193377315998 kJ/mol
Temperature: 109.60787434318698 K
Total Energy: -2899503.202784552 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2758 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899524.36546685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.36546685 kJ/mol
Kinetic Energy: 20.609221935272217 kJ/mol
Temperature: 103.27998573972489 K
Total Energy: -2899503.7562449146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2760 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899526.363692461 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.363692461 kJ/mol
Kinetic Energy: 23.147022783756256 kJ/mol
Temperature: 115.99778926791672 K
Total Energy: -2899503.2166696773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2762 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899527.4281746657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4281746657 kJ/mol
Kinetic Energy: 23.672088488936424 kJ/mol
Temperature: 118.6290763060079 K
Total Energy: -2899503.7560861767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2764 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899525.6542350156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6542350156 kJ/mol
Kinetic Energy: 21.96187797188759 kJ/mol
Temperature: 110.05861603499532 K
Total Energy: -2899503.6923570437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2766 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899522.870432585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.870432585 kJ/mol
Kinetic Energy: 18.829030133783817 kJ/mol
Temperature: 94.35882489002644 K
Total Energy: -2899504.041402451 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2768 / 10000 Time: 1.38 ps
Potential Energy QM region: -2899522.4488610877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4488610877 kJ/mol
Kinetic Energy: 18.888701846823096 kJ/mol
Temperature: 94.6578606173876 K
Total Energy: -2899503.560159241 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2770 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899525.3740835125 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3740835125 kJ/mol
Kinetic Energy: 21.66170782595873 kJ/mol
Temperature: 108.55435893647939 K
Total Energy: -2899503.7123756865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2772 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899529.288193149 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.288193149 kJ/mol
Kinetic Energy: 25.396414175629616 kJ/mol
Temperature: 127.2702726059769 K
Total Energy: -2899503.8917789734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2774 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899530.3485354986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3485354986 kJ/mol
Kinetic Energy: 26.36621268093586 kJ/mol
Temperature: 132.13027052889763 K
Total Energy: -2899503.9823228177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2776 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899528.3763218885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3763218885 kJ/mol
Kinetic Energy: 24.25162660330534 kJ/mol
Temperature: 121.53334354984833 K
Total Energy: -2899504.124695285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2778 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899526.67128482 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.67128482 kJ/mol
Kinetic Energy: 22.598726768046618 kJ/mol
Temperature: 113.25008705666913 K
Total Energy: -2899504.072558052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2780 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899527.657634424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.657634424 kJ/mol
Kinetic Energy: 23.40590462461114 kJ/mol
Temperature: 117.29513629614225 K
Total Energy: -2899504.2517297994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2782 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899529.3885569293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3885569293 kJ/mol
Kinetic Energy: 25.119821682572365 kJ/mol
Temperature: 125.88417133401296 K
Total Energy: -2899504.2687352467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2784 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899528.571772189 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.571772189 kJ/mol
Kinetic Energy: 24.018453299999237 kJ/mol
Temperature: 120.36483095311011 K
Total Energy: -2899504.553318889 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2786 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899525.3288244107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3288244107 kJ/mol
Kinetic Energy: 21.386175245046616 kJ/mol
Temperature: 107.17356925325853 K
Total Energy: -2899503.9426491656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2788 / 10000 Time: 1.39 ps
Potential Energy QM region: -2899522.56309725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.56309725 kJ/mol
Kinetic Energy: 19.31117421761155 kJ/mol
Temperature: 96.77501674135473 K
Total Energy: -2899503.2519230326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2790 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899523.2613995653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2613995653 kJ/mol
Kinetic Energy: 19.850766256451607 kJ/mol
Temperature: 99.47910029442139 K
Total Energy: -2899503.410633309 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2792 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899526.734585815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.734585815 kJ/mol
Kinetic Energy: 23.372171640396118 kJ/mol
Temperature: 117.12608856888559 K
Total Energy: -2899503.3624141747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2794 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899529.5077052405 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5077052405 kJ/mol
Kinetic Energy: 26.402347087860107 kJ/mol
Temperature: 132.31135262134978 K
Total Energy: -2899503.1053581527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2796 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899529.0440151114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0440151114 kJ/mol
Kinetic Energy: 26.094994008541107 kJ/mol
Temperature: 130.77109934304437 K
Total Energy: -2899502.949021103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2798 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899527.417984756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.417984756 kJ/mol
Kinetic Energy: 24.52673912793398 kJ/mol
Temperature: 122.91202818479984 K
Total Energy: -2899502.8912456282 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2800 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899528.417887576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.417887576 kJ/mol
Kinetic Energy: 25.461813002824783 kJ/mol
Temperature: 127.59800889613503 K
Total Energy: -2899502.956074573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2802 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899531.4220890114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4220890114 kJ/mol
Kinetic Energy: 28.60814666748047 kJ/mol
Temperature: 143.36538221273292 K
Total Energy: -2899502.813942344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2804 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899532.310654382 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.310654382 kJ/mol
Kinetic Energy: 29.833716690540314 kJ/mol
Temperature: 149.50714025203192 K
Total Energy: -2899502.4769376917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 1.412727745978556 kJ/mol
Step: 2806 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899529.6148507427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6148507427 kJ/mol
Kinetic Energy: 27.040791004896164 kJ/mol
Temperature: 135.51081734904267 K
Total Energy: -2899502.574059738 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2808 / 10000 Time: 1.4 ps
Potential Energy QM region: -2899525.719619327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.719619327 kJ/mol
Kinetic Energy: 23.163233697414398 kJ/mol
Temperature: 116.07902779971084 K
Total Energy: -2899502.55638563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2810 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899524.314321211 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.314321211 kJ/mol
Kinetic Energy: 21.59000514447689 kJ/mol
Temperature: 108.19503183795025 K
Total Energy: -2899502.7243160666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2812 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899526.477505318 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.477505318 kJ/mol
Kinetic Energy: 23.01142992824316 kJ/mol
Temperature: 115.31828626543637 K
Total Energy: -2899503.4660753896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2814 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899529.27707733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.27707733 kJ/mol
Kinetic Energy: 26.142926961183548 kJ/mol
Temperature: 131.0113080554801 K
Total Energy: -2899503.1341503686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2816 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899529.04850824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.04850824 kJ/mol
Kinetic Energy: 25.53562641143799 kJ/mol
Temperature: 127.96791358312007 K
Total Energy: -2899503.5128818285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2818 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899526.900291898 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.900291898 kJ/mol
Kinetic Energy: 23.55780354142189 kJ/mol
Temperature: 118.05635464836176 K
Total Energy: -2899503.3424883564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2820 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899527.0412284406 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0412284406 kJ/mol
Kinetic Energy: 23.891664192080498 kJ/mol
Temperature: 119.72944659464541 K
Total Energy: -2899503.1495642485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2822 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899530.7068088837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7068088837 kJ/mol
Kinetic Energy: 27.752168387174606 kJ/mol
Temperature: 139.07577706115757 K
Total Energy: -2899502.9546404965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2824 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899534.032407998 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.032407998 kJ/mol
Kinetic Energy: 30.823409259319305 kJ/mol
Temperature: 154.46683425267085 K
Total Energy: -2899503.208998739 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2826 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899533.906917922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.906917922 kJ/mol
Kinetic Energy: 31.503359705209732 kJ/mol
Temperature: 157.87430264598723 K
Total Energy: -2899502.403558217 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2828 / 10000 Time: 1.41 ps
Potential Energy QM region: -2899531.5871953527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5871953527 kJ/mol
Kinetic Energy: 29.624988853931427 kJ/mol
Temperature: 148.46113239903508 K
Total Energy: -2899501.9622064987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2830 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899530.3975443193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3975443193 kJ/mol
Kinetic Energy: 28.267396569252014 kJ/mol
Temperature: 141.65776484627557 K
Total Energy: -2899502.13014775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2832 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899532.1732539665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1732539665 kJ/mol
Kinetic Energy: 29.535478353500366 kJ/mol
Temperature: 148.01256412037273 K
Total Energy: -2899502.637775613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2834 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899535.0187940267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0187940267 kJ/mol
Kinetic Energy: 31.851604342460632 kJ/mol
Temperature: 159.61947775653582 K
Total Energy: -2899503.167189684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2836 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899535.2829333115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2829333115 kJ/mol
Kinetic Energy: 31.667663425207138 kJ/mol
Temperature: 158.69768578541925 K
Total Energy: -2899503.6152698863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2838 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899531.843997514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.843997514 kJ/mol
Kinetic Energy: 28.960924848914146 kJ/mol
Temperature: 145.13327649142954 K
Total Energy: -2899502.883072665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2840 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899528.674179588 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.674179588 kJ/mol
Kinetic Energy: 25.609718970954418 kJ/mol
Temperature: 128.3392171924611 K
Total Energy: -2899503.064460617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2842 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899529.3652861533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3652861533 kJ/mol
Kinetic Energy: 25.828647643327713 kJ/mol
Temperature: 129.4363449846575 K
Total Energy: -2899503.53663851 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.15317467831416962 kJ/mol
Step: 2844 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899531.594812017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.594812017 kJ/mol
Kinetic Energy: 27.360126227140427 kJ/mol
Temperature: 137.1111173168514 K
Total Energy: -2899504.23468579 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2846 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899531.1908390666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1908390666 kJ/mol
Kinetic Energy: 27.75768107175827 kJ/mol
Temperature: 139.10340304271944 K
Total Energy: -2899503.433157995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2848 / 10000 Time: 1.42 ps
Potential Energy QM region: -2899527.76475388 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.76475388 kJ/mol
Kinetic Energy: 24.51779416203499 kJ/mol
Temperature: 122.86720184669782 K
Total Energy: -2899503.246959718 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2850 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899524.535428208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.535428208 kJ/mol
Kinetic Energy: 21.218490228056908 kJ/mol
Temperature: 106.33324125747805 K
Total Energy: -2899503.31693798 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2852 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899524.376427347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.376427347 kJ/mol
Kinetic Energy: 20.90479063987732 kJ/mol
Temperature: 104.76118341388253 K
Total Energy: -2899503.471636707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2854 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899526.9688911773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9688911773 kJ/mol
Kinetic Energy: 23.364927232265472 kJ/mol
Temperature: 117.08978431777045 K
Total Energy: -2899503.603963945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2856 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899528.6145416307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6145416307 kJ/mol
Kinetic Energy: 25.166899383068085 kJ/mol
Temperature: 126.1200940802053 K
Total Energy: -2899503.4476422477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2858 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899527.095193777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.095193777 kJ/mol
Kinetic Energy: 24.1082766354084 kJ/mol
Temperature: 120.81496695675399 K
Total Energy: -2899502.9869171414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2860 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899524.931380035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.931380035 kJ/mol
Kinetic Energy: 22.163860574364662 kJ/mol
Temperature: 111.07082117156101 K
Total Energy: -2899502.7675194605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2862 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899526.072153647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.072153647 kJ/mol
Kinetic Energy: 23.12076036632061 kJ/mol
Temperature: 115.86617915149587 K
Total Energy: -2899502.9513932806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2864 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899529.679854854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.679854854 kJ/mol
Kinetic Energy: 26.43484389781952 kJ/mol
Temperature: 132.4742054490662 K
Total Energy: -2899503.245010956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2866 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899531.7611747696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7611747696 kJ/mol
Kinetic Energy: 27.583795696496964 kJ/mol
Temperature: 138.23200289312922 K
Total Energy: -2899504.177379073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2868 / 10000 Time: 1.43 ps
Potential Energy QM region: -2899530.570301748 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.570301748 kJ/mol
Kinetic Energy: 26.816137939691544 kJ/mol
Temperature: 134.38500263155404 K
Total Energy: -2899503.754163808 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2870 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899527.980620668 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.980620668 kJ/mol
Kinetic Energy: 23.725775480270386 kJ/mol
Temperature: 118.89812050946182 K
Total Energy: -2899504.2548451875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2872 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899526.687288958 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.687288958 kJ/mol
Kinetic Energy: 23.228208526968956 kJ/mol
Temperature: 116.40463929008693 K
Total Energy: -2899503.459080431 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2874 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899527.9145531226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9145531226 kJ/mol
Kinetic Energy: 25.016879320144653 kJ/mol
Temperature: 125.3682913188945 K
Total Energy: -2899502.8976738025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2876 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899529.568444094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.568444094 kJ/mol
Kinetic Energy: 26.301754593849182 kJ/mol
Temperature: 131.80724861491996 K
Total Energy: -2899503.2666895003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2878 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899528.4169735666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4169735666 kJ/mol
Kinetic Energy: 25.075732171535492 kJ/mol
Temperature: 125.66322344546766 K
Total Energy: -2899503.341241395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2880 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899525.217273424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.217273424 kJ/mol
Kinetic Energy: 21.569079890847206 kJ/mol
Temperature: 108.09016810737073 K
Total Energy: -2899503.648193533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2882 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899524.340391193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.340391193 kJ/mol
Kinetic Energy: 20.262964338064194 kJ/mol
Temperature: 101.54476837857302 K
Total Energy: -2899504.077426855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2884 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899527.410634748 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.410634748 kJ/mol
Kinetic Energy: 23.539013236761093 kJ/mol
Temperature: 117.96218989029825 K
Total Energy: -2899503.8716215114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2886 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899531.134239387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.134239387 kJ/mol
Kinetic Energy: 26.198922485113144 kJ/mol
Temperature: 131.29192111943277 K
Total Energy: -2899504.935316902 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2888 / 10000 Time: 1.44 ps
Potential Energy QM region: -2899532.6130205314 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6130205314 kJ/mol
Kinetic Energy: 27.24793004989624 kJ/mol
Temperature: 136.54886321418684 K
Total Energy: -2899505.3650904815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2890 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899532.2338032154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2338032154 kJ/mol
Kinetic Energy: 26.170818746089935 kJ/mol
Temperature: 131.15108349952328 K
Total Energy: -2899506.0629844693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2892 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899532.5152599793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5152599793 kJ/mol
Kinetic Energy: 26.108029901981354 kJ/mol
Temperature: 130.83642674321703 K
Total Energy: -2899506.4072300773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2894 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899535.235458556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.235458556 kJ/mol
Kinetic Energy: 28.5774564743042 kJ/mol
Temperature: 143.21158297064852 K
Total Energy: -2899506.658002082 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2896 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899539.052255365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.052255365 kJ/mol
Kinetic Energy: 31.59535300731659 kJ/mol
Temperature: 158.33531310817676 K
Total Energy: -2899507.4569023577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2898 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899540.1290217005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1290217005 kJ/mol
Kinetic Energy: 32.91707406938076 kJ/mol
Temperature: 164.95891747667807 K
Total Energy: -2899507.211947631 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2900 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899537.355957399 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.355957399 kJ/mol
Kinetic Energy: 29.825876519083977 kJ/mol
Temperature: 149.46785042349057 K
Total Energy: -2899507.53008088 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2902 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899534.685625524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.685625524 kJ/mol
Kinetic Energy: 27.18435451388359 kJ/mol
Temperature: 136.2302640708808 K
Total Energy: -2899507.50127101 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2904 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899535.049152351 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.049152351 kJ/mol
Kinetic Energy: 28.127084143459797 kJ/mol
Temperature: 140.95461043411777 K
Total Energy: -2899506.9220682075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2906 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899537.17201552 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.17201552 kJ/mol
Kinetic Energy: 29.78548502922058 kJ/mol
Temperature: 149.26543460642577 K
Total Energy: -2899507.3865304906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2908 / 10000 Time: 1.45 ps
Potential Energy QM region: -2899537.6196434954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6196434954 kJ/mol
Kinetic Energy: 30.510366548784077 kJ/mol
Temperature: 152.89806825162793 K
Total Energy: -2899507.1092769466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2910 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899535.9540569508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9540569508 kJ/mol
Kinetic Energy: 28.852741008624434 kJ/mol
Temperature: 144.5911296060458 K
Total Energy: -2899507.101315942 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2912 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899534.790930062 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.790930062 kJ/mol
Kinetic Energy: 27.78016184270382 kJ/mol
Temperature: 139.21606201208598 K
Total Energy: -2899507.0107682194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2914 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899536.5909751756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5909751756 kJ/mol
Kinetic Energy: 29.46032476425171 kJ/mol
Temperature: 147.63594332167065 K
Total Energy: -2899507.1306504114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2916 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899540.791105578 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.791105578 kJ/mol
Kinetic Energy: 33.86174815893173 kJ/mol
Temperature: 169.69300820576714 K
Total Energy: -2899506.9293574193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2918 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899543.3446320565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.3446320565 kJ/mol
Kinetic Energy: 36.60075372457504 kJ/mol
Temperature: 183.41911861639446 K
Total Energy: -2899506.743878332 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2920 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899541.5525570577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.5525570577 kJ/mol
Kinetic Energy: 35.05959105491638 kJ/mol
Temperature: 175.69581595873686 K
Total Energy: -2899506.492966003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2922 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899537.725576447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.725576447 kJ/mol
Kinetic Energy: 31.824971437454224 kJ/mol
Temperature: 159.48601099792123 K
Total Energy: -2899505.9006050094 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2924 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899535.689004216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.689004216 kJ/mol
Kinetic Energy: 30.080848395824432 kJ/mol
Temperature: 150.7456032603755 K
Total Energy: -2899505.60815582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2926 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899535.7241807585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7241807585 kJ/mol
Kinetic Energy: 30.85711306333542 kJ/mol
Temperature: 154.63573574779238 K
Total Energy: -2899504.867067695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.22400030363218484 kJ/mol
Step: 2928 / 10000 Time: 1.46 ps
Potential Energy QM region: -2899534.892126101 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.892126101 kJ/mol
Kinetic Energy: 29.471311643719673 kJ/mol
Temperature: 147.6910023995116 K
Total Energy: -2899505.4208144573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2930 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899531.5211334224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5211334224 kJ/mol
Kinetic Energy: 25.395226828753948 kJ/mol
Temperature: 127.26432239743568 K
Total Energy: -2899506.1259065936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2932 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899526.9294361 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9294361 kJ/mol
Kinetic Energy: 21.34805405139923 kJ/mol
Temperature: 106.98253068088309 K
Total Energy: -2899505.581382049 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2934 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899543.3155099894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.3155099894 kJ/mol
Kinetic Energy: 36.282729744911194 kJ/mol
Temperature: 181.8253897416348 K
Total Energy: -2899507.0327802445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2936 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899538.8593291 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8593291 kJ/mol
Kinetic Energy: 32.67506483197212 kJ/mol
Temperature: 163.74612493812677 K
Total Energy: -2899506.1842642683 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2938 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899533.1323796897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1323796897 kJ/mol
Kinetic Energy: 27.43315063416958 kJ/mol
Temperature: 137.47706804222616 K
Total Energy: -2899505.6992290555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2940 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899530.1891064234 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1891064234 kJ/mol
Kinetic Energy: 24.25845043361187 kJ/mol
Temperature: 121.56754013907242 K
Total Energy: -2899505.93065599 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2942 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899530.052254083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.052254083 kJ/mol
Kinetic Energy: 24.466630771756172 kJ/mol
Temperature: 122.61080428666435 K
Total Energy: -2899505.5856233113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2944 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899529.6728623565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6728623565 kJ/mol
Kinetic Energy: 24.977540358901024 kJ/mol
Temperature: 125.17115008915677 K
Total Energy: -2899504.6953219976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2946 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899526.7600148153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7600148153 kJ/mol
Kinetic Energy: 21.675723776221275 kJ/mol
Temperature: 108.62459774257265 K
Total Energy: -2899505.084291039 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2948 / 10000 Time: 1.47 ps
Potential Energy QM region: -2899523.463495276 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.463495276 kJ/mol
Kinetic Energy: 19.330575740430504 kJ/mol
Temperature: 96.87224452639018 K
Total Energy: -2899504.1329195355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2950 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899525.0603552316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0603552316 kJ/mol
Kinetic Energy: 20.886287674307823 kJ/mol
Temperature: 104.66845861203596 K
Total Energy: -2899504.1740675573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2952 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899531.712613383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.712613383 kJ/mol
Kinetic Energy: 28.127403780817986 kJ/mol
Temperature: 140.95621224819396 K
Total Energy: -2899503.585209602 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2954 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899536.249063076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.249063076 kJ/mol
Kinetic Energy: 31.994408398866653 kJ/mol
Temperature: 160.33511859710273 K
Total Energy: -2899504.254654677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2956 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899534.443787301 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.443787301 kJ/mol
Kinetic Energy: 29.473182290792465 kJ/mol
Temperature: 147.7003768632157 K
Total Energy: -2899504.97060501 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2958 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899529.942044899 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.942044899 kJ/mol
Kinetic Energy: 25.41089776158333 kJ/mol
Temperature: 127.34285489731509 K
Total Energy: -2899504.5311471373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2960 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899527.7258857666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7258857666 kJ/mol
Kinetic Energy: 23.447919696569443 kJ/mol
Temperature: 117.50568844829704 K
Total Energy: -2899504.27796607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2962 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899529.1066039265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1066039265 kJ/mol
Kinetic Energy: 24.187337182462215 kJ/mol
Temperature: 121.21116688113435 K
Total Energy: -2899504.919266744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2964 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899530.863835976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.863835976 kJ/mol
Kinetic Energy: 25.826729927212 kJ/mol
Temperature: 129.4267346415933 K
Total Energy: -2899505.037106049 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2966 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899529.63076213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.63076213 kJ/mol
Kinetic Energy: 25.23671544343233 kJ/mol
Temperature: 126.46996666353085 K
Total Energy: -2899504.3940466866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2968 / 10000 Time: 1.48 ps
Potential Energy QM region: -2899525.681032394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.681032394 kJ/mol
Kinetic Energy: 21.841059368103743 kJ/mol
Temperature: 109.45315195124294 K
Total Energy: -2899503.839973026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2970 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899523.8324865703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8324865703 kJ/mol
Kinetic Energy: 20.361864276230335 kJ/mol
Temperature: 102.0403903984406 K
Total Energy: -2899503.470622294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2972 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899527.7473047148 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7473047148 kJ/mol
Kinetic Energy: 23.446432050317526 kJ/mol
Temperature: 117.49823333503917 K
Total Energy: -2899504.3008726644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2974 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899533.185553995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.185553995 kJ/mol
Kinetic Energy: 27.81968105584383 kJ/mol
Temperature: 139.414106546827 K
Total Energy: -2899505.365872939 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2976 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899533.969286893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.969286893 kJ/mol
Kinetic Energy: 28.852556750178337 kJ/mol
Temperature: 144.5902062228271 K
Total Energy: -2899505.116730143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2978 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899530.5426217136 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5426217136 kJ/mol
Kinetic Energy: 24.886530235409737 kJ/mol
Temperature: 124.71506667728067 K
Total Energy: -2899505.656091478 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2980 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899528.0481721563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0481721563 kJ/mol
Kinetic Energy: 21.76024316996336 kJ/mol
Temperature: 109.04815384807864 K
Total Energy: -2899506.2879289864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2982 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899529.492862537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.492862537 kJ/mol
Kinetic Energy: 23.21317368838936 kJ/mol
Temperature: 116.32929447993463 K
Total Energy: -2899506.2796888486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2984 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899532.6217012126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6217012126 kJ/mol
Kinetic Energy: 25.524735882878304 kJ/mol
Temperature: 127.91333735322284 K
Total Energy: -2899507.0969653297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2986 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899533.801431717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.801431717 kJ/mol
Kinetic Energy: 26.737752333283424 kJ/mol
Temperature: 133.99218506971417 K
Total Energy: -2899507.0636793836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2988 / 10000 Time: 1.49 ps
Potential Energy QM region: -2899531.009856426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.009856426 kJ/mol
Kinetic Energy: 24.278101235628128 kJ/mol
Temperature: 121.66601714894632 K
Total Energy: -2899506.7317551905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2990 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899527.1686168574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1686168574 kJ/mol
Kinetic Energy: 21.21171497553587 kJ/mol
Temperature: 106.29928810844828 K
Total Energy: -2899505.956901882 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2992 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899527.974096913 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.974096913 kJ/mol
Kinetic Energy: 22.541828794404864 kJ/mol
Temperature: 112.96495150304195 K
Total Energy: -2899505.4322681185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2994 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899533.8656848045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8656848045 kJ/mol
Kinetic Energy: 28.325704842805862 kJ/mol
Temperature: 141.94996790372545 K
Total Energy: -2899505.5399799617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2996 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899538.263446816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.263446816 kJ/mol
Kinetic Energy: 32.73977369070053 kJ/mol
Temperature: 164.07040355610147 K
Total Energy: -2899505.523673125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2998 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899537.254215338 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.254215338 kJ/mol
Kinetic Energy: 32.16025824844837 kJ/mol
Temperature: 161.16624993013087 K
Total Energy: -2899505.0939570894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3000 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899533.999785537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.999785537 kJ/mol
Kinetic Energy: 28.03805349767208 kJ/mol
Temperature: 140.50844687412345 K
Total Energy: -2899505.961732039 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3002 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899532.9857132803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9857132803 kJ/mol
Kinetic Energy: 26.97018713504076 kJ/mol
Temperature: 135.15699677809934 K
Total Energy: -2899506.015526145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3004 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899535.1399336928 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1399336928 kJ/mol
Kinetic Energy: 29.005023300647736 kJ/mol
Temperature: 145.35426918491856 K
Total Energy: -2899506.134910392 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3006 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899537.472196815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.472196815 kJ/mol
Kinetic Energy: 31.686088785529137 kJ/mol
Temperature: 158.79002168035416 K
Total Energy: -2899505.7861080295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3008 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899535.3419159018 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3419159018 kJ/mol
Kinetic Energy: 30.536448933184147 kJ/mol
Temperature: 153.02877615983317 K
Total Energy: -2899504.8054669686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3010 / 10000 Time: 1.5 ps
Potential Energy QM region: -2899529.002991432 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.002991432 kJ/mol
Kinetic Energy: 24.044150810688734 kJ/mol
Temperature: 120.49361012516684 K
Total Energy: -2899504.958840621 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3012 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899525.0765532493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0765532493 kJ/mol
Kinetic Energy: 21.142002373933792 kJ/mol
Temperature: 105.94993399299673 K
Total Energy: -2899503.9345508753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3014 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899527.6548161157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6548161157 kJ/mol
Kinetic Energy: 24.02108709514141 kJ/mol
Temperature: 120.37802981746218 K
Total Energy: -2899503.6337290206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3016 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899531.851845817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.851845817 kJ/mol
Kinetic Energy: 28.985118180513382 kJ/mol
Temperature: 145.25451769841993 K
Total Energy: -2899502.8667276367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3018 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899531.585654066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.585654066 kJ/mol
Kinetic Energy: 29.06077655404806 kJ/mol
Temperature: 145.6336681469082 K
Total Energy: -2899502.524877512 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3020 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899528.4995414508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4995414508 kJ/mol
Kinetic Energy: 25.26291810721159 kJ/mol
Temperature: 126.60127733357768 K
Total Energy: -2899503.2366233435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3022 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899527.3956036456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3956036456 kJ/mol
Kinetic Energy: 24.014978609979153 kJ/mol
Temperature: 120.34741807178683 K
Total Energy: -2899503.3806250356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3024 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899530.0347870667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0347870667 kJ/mol
Kinetic Energy: 25.83894820511341 kJ/mol
Temperature: 129.48796468566704 K
Total Energy: -2899504.1958388616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3026 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899533.4973873803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4973873803 kJ/mol
Kinetic Energy: 28.863148123025894 kJ/mol
Temperature: 144.64328327930673 K
Total Energy: -2899504.6342392573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3028 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899534.354864831 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.354864831 kJ/mol
Kinetic Energy: 29.504317305982113 kJ/mol
Temperature: 147.8564052632636 K
Total Energy: -2899504.850547525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3030 / 10000 Time: 1.51 ps
Potential Energy QM region: -2899531.261544536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.261544536 kJ/mol
Kinetic Energy: 26.75640331208706 kJ/mol
Temperature: 134.08565161740438 K
Total Energy: -2899504.505141224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3032 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899528.1059752293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1059752293 kJ/mol
Kinetic Energy: 23.949231438338757 kJ/mol
Temperature: 120.01793610634563 K
Total Energy: -2899504.156743791 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3034 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899529.161218047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.161218047 kJ/mol
Kinetic Energy: 24.802849113941193 kJ/mol
Temperature: 124.29571144596241 K
Total Energy: -2899504.358368933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3036 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899532.5675620907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5675620907 kJ/mol
Kinetic Energy: 28.4023315012455 kJ/mol
Temperature: 142.33397076495834 K
Total Energy: -2899504.1652305895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3038 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899533.555974309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.555974309 kJ/mol
Kinetic Energy: 30.121645525097847 kJ/mol
Temperature: 150.95005187773782 K
Total Energy: -2899503.434328784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3040 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899531.0060509625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0060509625 kJ/mol
Kinetic Energy: 28.09840300679207 kJ/mol
Temperature: 140.810879273604 K
Total Energy: -2899502.9076479557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3042 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899529.110590775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.110590775 kJ/mol
Kinetic Energy: 26.23439945280552 kJ/mol
Temperature: 131.46970855502178 K
Total Energy: -2899502.876191322 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3044 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899530.8707467183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8707467183 kJ/mol
Kinetic Energy: 27.657049238681793 kJ/mol
Temperature: 138.59910189453717 K
Total Energy: -2899503.2136974796 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3046 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899534.9775069817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9775069817 kJ/mol
Kinetic Energy: 31.252505093812943 kJ/mol
Temperature: 156.61718285906974 K
Total Energy: -2899503.725001888 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3048 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899537.8729534163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8729534163 kJ/mol
Kinetic Energy: 34.729113727808 kJ/mol
Temperature: 174.03967902458893 K
Total Energy: -2899503.1438396885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3050 / 10000 Time: 1.52 ps
Potential Energy QM region: -2899536.4087472646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4087472646 kJ/mol
Kinetic Energy: 32.90982328355312 kJ/mol
Temperature: 164.92258126470304 K
Total Energy: -2899503.498923981 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3052 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899532.320451377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.320451377 kJ/mol
Kinetic Energy: 28.423446968197823 kJ/mol
Temperature: 142.43978772071597 K
Total Energy: -2899503.8970044088 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3054 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899531.4960856675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4960856675 kJ/mol
Kinetic Energy: 27.955067187547684 kJ/mol
Temperature: 140.09257358433314 K
Total Energy: -2899503.54101848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3056 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899534.831620936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.831620936 kJ/mol
Kinetic Energy: 31.32303847372532 kJ/mol
Temperature: 156.97065018036912 K
Total Energy: -2899503.508582462 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3058 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899536.8588934164 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8588934164 kJ/mol
Kinetic Energy: 33.5062737390399 kJ/mol
Temperature: 167.91160213752391 K
Total Energy: -2899503.3526196773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3060 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899534.47716308 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.47716308 kJ/mol
Kinetic Energy: 31.111023247241974 kJ/mol
Temperature: 155.9081680722829 K
Total Energy: -2899503.366139833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3062 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899531.166584828 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.166584828 kJ/mol
Kinetic Energy: 27.804984718561172 kJ/mol
Temperature: 139.34045808451503 K
Total Energy: -2899503.3616001094 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3064 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899530.8454656927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8454656927 kJ/mol
Kinetic Energy: 27.717955946922302 kJ/mol
Temperature: 138.9043266127866 K
Total Energy: -2899503.127509746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3066 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899533.6269228435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6269228435 kJ/mol
Kinetic Energy: 30.40719574689865 kJ/mol
Temperature: 152.38104344686099 K
Total Energy: -2899503.2197270966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3068 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899536.476133151 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.476133151 kJ/mol
Kinetic Energy: 33.692572221159935 kJ/mol
Temperature: 168.84520868691817 K
Total Energy: -2899502.78356093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3070 / 10000 Time: 1.53 ps
Potential Energy QM region: -2899535.832211582 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.832211582 kJ/mol
Kinetic Energy: 32.458178624510765 kJ/mol
Temperature: 162.65923264864082 K
Total Energy: -2899503.3740329575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3072 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899531.8597663697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8597663697 kJ/mol
Kinetic Energy: 28.960376285016537 kJ/mol
Temperature: 145.13052744676884 K
Total Energy: -2899502.8993900847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3074 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899529.22285019 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.22285019 kJ/mol
Kinetic Energy: 25.805051878094673 kJ/mol
Temperature: 129.31809839075694 K
Total Energy: -2899503.417798312 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3076 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899531.293596548 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.293596548 kJ/mol
Kinetic Energy: 28.40018404275179 kJ/mol
Temperature: 142.32320910285856 K
Total Energy: -2899502.8934125053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3078 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899533.996491075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.996491075 kJ/mol
Kinetic Energy: 32.01870131865144 kJ/mol
Temperature: 160.45685887516024 K
Total Energy: -2899501.9777897564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3080 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899532.315219455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.315219455 kJ/mol
Kinetic Energy: 30.609817266464233 kJ/mol
Temperature: 153.39645041938132 K
Total Energy: -2899501.7054021885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3082 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899528.429722583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.429722583 kJ/mol
Kinetic Energy: 26.97151556611061 kJ/mol
Temperature: 135.1636540086528 K
Total Energy: -2899501.458207017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3084 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899527.3434254625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3434254625 kJ/mol
Kinetic Energy: 26.728441774845123 kJ/mol
Temperature: 133.94552662012512 K
Total Energy: -2899500.6149836876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3086 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899530.629114397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.629114397 kJ/mol
Kinetic Energy: 30.463960021734238 kJ/mol
Temperature: 152.66550898922634 K
Total Energy: -2899500.165154375 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3088 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899534.9644452264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9644452264 kJ/mol
Kinetic Energy: 35.91814161837101 kJ/mol
Temperature: 179.99831171665133 K
Total Energy: -2899499.046303608 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3090 / 10000 Time: 1.54 ps
Potential Energy QM region: -2899536.1585663096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1585663096 kJ/mol
Kinetic Energy: 36.70731906592846 kJ/mol
Temperature: 183.9531546401656 K
Total Energy: -2899499.4512472437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3092 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899533.5148661514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5148661514 kJ/mol
Kinetic Energy: 33.80803530663252 kJ/mol
Temperature: 169.42383440401346 K
Total Energy: -2899499.7068308447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3094 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899531.072481875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.072481875 kJ/mol
Kinetic Energy: 31.150670930743217 kJ/mol
Temperature: 156.10685641672805 K
Total Energy: -2899499.921810944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3096 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899533.078048045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.078048045 kJ/mol
Kinetic Energy: 33.10706189274788 kJ/mol
Temperature: 165.91101259941993 K
Total Energy: -2899499.970986152 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3098 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899536.4353519706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4353519706 kJ/mol
Kinetic Energy: 36.31382289528847 kJ/mol
Temperature: 181.98120834253365 K
Total Energy: -2899500.1215290753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3100 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899535.609905643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.609905643 kJ/mol
Kinetic Energy: 34.859948210418224 kJ/mol
Temperature: 174.69533616393593 K
Total Energy: -2899500.7499574325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3102 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899531.02058859 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.02058859 kJ/mol
Kinetic Energy: 30.940557561814785 kJ/mol
Temperature: 155.05390517893707 K
Total Energy: -2899500.080031028 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.9233069338944606 kJ/mol
Step: 3104 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899527.858680253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.858680253 kJ/mol
Kinetic Energy: 28.112289763987064 kJ/mol
Temperature: 140.8804706482602 K
Total Energy: -2899499.746390489 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3106 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899529.1482812054 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1482812054 kJ/mol
Kinetic Energy: 29.588817536830902 kJ/mol
Temperature: 148.27986533684017 K
Total Energy: -2899499.5594636686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3108 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899532.8713023574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8713023574 kJ/mol
Kinetic Energy: 32.95518796145916 kJ/mol
Temperature: 165.14991945834944 K
Total Energy: -2899499.916114396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3110 / 10000 Time: 1.55 ps
Potential Energy QM region: -2899535.2442142526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2442142526 kJ/mol
Kinetic Energy: 35.83920057117939 kJ/mol
Temperature: 179.60271064768153 K
Total Energy: -2899499.4050136814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3112 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899534.30101899 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.30101899 kJ/mol
Kinetic Energy: 34.78352853655815 kJ/mol
Temperature: 174.3123705744881 K
Total Energy: -2899499.5174904536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3114 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899532.143298658 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.143298658 kJ/mol
Kinetic Energy: 32.93827575445175 kJ/mol
Temperature: 165.06516650144314 K
Total Energy: -2899499.2050229036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3116 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899543.450344309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.450344309 kJ/mol
Kinetic Energy: 52.55394101142883 kJ/mol
Temperature: 263.3660938425437 K
Total Energy: -2899490.896403298 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3118 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899539.5442812555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5442812555 kJ/mol
Kinetic Energy: 47.66207665205002 kJ/mol
Temperature: 238.85125854870762 K
Total Energy: -2899491.8822046034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3120 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899529.7004658827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7004658827 kJ/mol
Kinetic Energy: 37.72729456424713 kJ/mol
Temperature: 189.0646069430266 K
Total Energy: -2899491.9731713184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3122 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899521.345895061 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.345895061 kJ/mol
Kinetic Energy: 29.87476247549057 kJ/mol
Temperature: 149.71283496955462 K
Total Energy: -2899491.4711325853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3124 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899518.684941772 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.684941772 kJ/mol
Kinetic Energy: 26.945845725014806 kJ/mol
Temperature: 135.0350134985626 K
Total Energy: -2899491.739096047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3126 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899519.5144083626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5144083626 kJ/mol
Kinetic Energy: 28.01159405708313 kJ/mol
Temperature: 140.37584940609236 K
Total Energy: -2899491.5028143055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3128 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899518.30547803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.30547803 kJ/mol
Kinetic Energy: 26.3282627761364 kJ/mol
Temperature: 131.94009034456937 K
Total Energy: -2899491.9772152537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3130 / 10000 Time: 1.56 ps
Potential Energy QM region: -2899513.1480235998 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.1480235998 kJ/mol
Kinetic Energy: 20.54090841859579 kJ/mol
Temperature: 102.9376429258947 K
Total Energy: -2899492.607115181 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3132 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899510.016505841 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.016505841 kJ/mol
Kinetic Energy: 17.765979297459126 kJ/mol
Temperature: 89.0315070727385 K
Total Energy: -2899492.2505265437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3134 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899514.835174829 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.835174829 kJ/mol
Kinetic Energy: 23.326961159706116 kJ/mol
Temperature: 116.89952311116892 K
Total Energy: -2899491.508213669 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3136 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899523.415734676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.415734676 kJ/mol
Kinetic Energy: 31.95568746328354 kJ/mol
Temperature: 160.14107450910112 K
Total Energy: -2899491.460047213 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3138 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899526.5224614637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5224614637 kJ/mol
Kinetic Energy: 34.545276433229446 kJ/mol
Temperature: 173.11840634277036 K
Total Energy: -2899491.9771850305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3140 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899522.802998245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.802998245 kJ/mol
Kinetic Energy: 30.912627011537552 kJ/mol
Temperature: 154.91393546812532 K
Total Energy: -2899491.8903712337 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3142 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899519.1966021876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1966021876 kJ/mol
Kinetic Energy: 27.32239980250597 kJ/mol
Temperature: 136.9220570694294 K
Total Energy: -2899491.874202385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3144 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899520.585332595 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.585332595 kJ/mol
Kinetic Energy: 28.701713919639587 kJ/mol
Temperature: 143.83428028656851 K
Total Energy: -2899491.883618675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3146 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899525.9800080205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9800080205 kJ/mol
Kinetic Energy: 33.18455943465233 kJ/mol
Temperature: 166.29937976087285 K
Total Energy: -2899492.795448586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3148 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899529.282118574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.282118574 kJ/mol
Kinetic Energy: 36.41774255037308 kJ/mol
Temperature: 182.50198591137757 K
Total Energy: -2899492.8643760234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3150 / 10000 Time: 1.57 ps
Potential Energy QM region: -2899526.5516823223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5516823223 kJ/mol
Kinetic Energy: 33.40924459695816 kJ/mol
Temperature: 167.4253553281095 K
Total Energy: -2899493.1424377253 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3152 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899522.574581963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.574581963 kJ/mol
Kinetic Energy: 29.8638134598732 kJ/mol
Temperature: 149.65796564065042 K
Total Energy: -2899492.710768503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3154 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899524.767349507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.767349507 kJ/mol
Kinetic Energy: 32.77457928657532 kJ/mol
Temperature: 164.24482651379003 K
Total Energy: -2899491.9927702206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3156 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899531.608692631 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.608692631 kJ/mol
Kinetic Energy: 39.09255611896515 kJ/mol
Temperature: 195.90640787782786 K
Total Energy: -2899492.516136512 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3158 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899533.7889189115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7889189115 kJ/mol
Kinetic Energy: 42.0815699249506 kJ/mol
Temperature: 210.88539661537334 K
Total Energy: -2899491.7073489865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3160 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899528.409720441 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.409720441 kJ/mol
Kinetic Energy: 37.33161377906799 kJ/mol
Temperature: 187.0817127814162 K
Total Energy: -2899491.078106662 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3162 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899521.5735782306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5735782306 kJ/mol
Kinetic Energy: 30.70732701011002 kJ/mol
Temperature: 153.88510569054347 K
Total Energy: -2899490.8662512205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3164 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899519.6785450745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.6785450745 kJ/mol
Kinetic Energy: 28.545878443866968 kJ/mol
Temperature: 143.0533344669695 K
Total Energy: -2899491.1326666307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3166 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899523.208909102 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.208909102 kJ/mol
Kinetic Energy: 31.970539271831512 kJ/mol
Temperature: 160.2155020920473 K
Total Energy: -2899491.23836983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3168 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899526.4910643385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4910643385 kJ/mol
Kinetic Energy: 34.97124990820885 kJ/mol
Temperature: 175.25310771866643 K
Total Energy: -2899491.5198144303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3170 / 10000 Time: 1.58 ps
Potential Energy QM region: -2899523.788675347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.788675347 kJ/mol
Kinetic Energy: 32.72656126320362 kJ/mol
Temperature: 164.0041914823146 K
Total Energy: -2899491.0621140837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3172 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899516.9231309295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9231309295 kJ/mol
Kinetic Energy: 25.361664071679115 kJ/mol
Temperature: 127.09612773763914 K
Total Energy: -2899491.561466858 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3174 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899515.471597162 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.471597162 kJ/mol
Kinetic Energy: 24.173540964722633 kJ/mol
Temperature: 121.14202923120844 K
Total Energy: -2899491.2980561974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3176 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899522.116753816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.116753816 kJ/mol
Kinetic Energy: 30.28942159563303 kJ/mol
Temperature: 151.79083617453287 K
Total Energy: -2899491.8273322205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3178 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899528.1594131174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1594131174 kJ/mol
Kinetic Energy: 36.144074238836765 kJ/mol
Temperature: 181.13053873100097 K
Total Energy: -2899492.0153388786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3180 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899526.371500834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.371500834 kJ/mol
Kinetic Energy: 34.35008167475462 kJ/mol
Temperature: 172.1402174555302 K
Total Energy: -2899492.021419159 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3182 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899520.0503884796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0503884796 kJ/mol
Kinetic Energy: 29.10629540681839 kJ/mol
Temperature: 145.86177896447197 K
Total Energy: -2899490.944093073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3184 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899516.9970291895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9970291895 kJ/mol
Kinetic Energy: 26.10401627421379 kJ/mol
Temperature: 130.8163130572225 K
Total Energy: -2899490.8930129153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3186 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899519.80204399 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.80204399 kJ/mol
Kinetic Energy: 29.033540666103363 kJ/mol
Temperature: 145.49717963087534 K
Total Energy: -2899490.768503324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3188 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899523.9980650037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9980650037 kJ/mol
Kinetic Energy: 32.96407525241375 kJ/mol
Temperature: 165.19445676722688 K
Total Energy: -2899491.0339897512 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3190 / 10000 Time: 1.59 ps
Potential Energy QM region: -2899523.427059918 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.427059918 kJ/mol
Kinetic Energy: 31.304902866482735 kJ/mol
Temperature: 156.87976633898597 K
Total Energy: -2899492.1221570517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3192 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899517.6820360166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6820360166 kJ/mol
Kinetic Energy: 25.774058654904366 kJ/mol
Temperature: 129.16278055977932 K
Total Energy: -2899491.9079773617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3194 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899513.6152918073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.6152918073 kJ/mol
Kinetic Energy: 22.43099084496498 kJ/mol
Temperature: 112.40950395274022 K
Total Energy: -2899491.1843009624 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3196 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899517.5576182464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.5576182464 kJ/mol
Kinetic Energy: 27.22335249185562 kJ/mol
Temperature: 136.42569651473914 K
Total Energy: -2899490.3342657546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3198 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899524.483826183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.483826183 kJ/mol
Kinetic Energy: 33.495579451322556 kJ/mol
Temperature: 167.85800933880435 K
Total Energy: -2899490.9882467315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3200 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899526.338151392 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.338151392 kJ/mol
Kinetic Energy: 34.66146343946457 kJ/mol
Temperature: 173.70065987882293 K
Total Energy: -2899491.6766879526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3202 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899522.8288797745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8288797745 kJ/mol
Kinetic Energy: 31.17741322517395 kJ/mol
Temperature: 156.2408713638293 K
Total Energy: -2899491.6514665494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3204 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899519.9719636138 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9719636138 kJ/mol
Kinetic Energy: 29.195234149694443 kJ/mol
Temperature: 146.30748196698207 K
Total Energy: -2899490.776729464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3206 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899521.547381075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.547381075 kJ/mol
Kinetic Energy: 30.77762970328331 kJ/mol
Temperature: 154.23741696028503 K
Total Energy: -2899490.769751372 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3208 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899525.850162113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.850162113 kJ/mol
Kinetic Energy: 35.43538984656334 kJ/mol
Temperature: 177.5790745293031 K
Total Energy: -2899490.4147722665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3210 / 10000 Time: 1.6 ps
Potential Energy QM region: -2899527.5294672335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5294672335 kJ/mol
Kinetic Energy: 37.37168624997139 kJ/mol
Temperature: 187.2825298834134 K
Total Energy: -2899490.1577809835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3212 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899523.3436008804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3436008804 kJ/mol
Kinetic Energy: 32.792032569646835 kJ/mol
Temperature: 164.33229099121667 K
Total Energy: -2899490.5515683107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3214 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899518.277397358 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.277397358 kJ/mol
Kinetic Energy: 27.91991625726223 kJ/mol
Temperature: 139.91642003569257 K
Total Energy: -2899490.3574811006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.013820928685799455 kJ/mol
Step: 3216 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899518.977106635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.977106635 kJ/mol
Kinetic Energy: 28.51992166042328 kJ/mol
Temperature: 142.92325598888172 K
Total Energy: -2899490.4571849746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3218 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899524.357175242 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.357175242 kJ/mol
Kinetic Energy: 34.85371997952461 kJ/mol
Temperature: 174.6641243307141 K
Total Energy: -2899489.5034552626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3220 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899526.5941605126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5941605126 kJ/mol
Kinetic Energy: 37.435142397880554 kJ/mol
Temperature: 187.60053073137067 K
Total Energy: -2899489.1590181147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3222 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899522.6490054675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6490054675 kJ/mol
Kinetic Energy: 33.03498547524214 kJ/mol
Temperature: 165.5498125795675 K
Total Energy: -2899489.6140199923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3224 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899517.715703748 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.715703748 kJ/mol
Kinetic Energy: 27.385645516216755 kJ/mol
Temperature: 137.23900335836083 K
Total Energy: -2899490.330058232 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3226 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899543.450344309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.450344309 kJ/mol
Kinetic Energy: 52.147444393485785 kJ/mol
Temperature: 261.32899777767227 K
Total Energy: -2899491.3028999157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3228 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899538.2496993286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2496993286 kJ/mol
Kinetic Energy: 45.8927748054266 kJ/mol
Temperature: 229.98467105392248 K
Total Energy: -2899492.356924523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3230 / 10000 Time: 1.61 ps
Potential Energy QM region: -2899530.962303478 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.962303478 kJ/mol
Kinetic Energy: 39.11187440901995 kJ/mol
Temperature: 196.00321855450656 K
Total Energy: -2899491.850429069 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3232 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899525.771017086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.771017086 kJ/mol
Kinetic Energy: 33.62867575511336 kJ/mol
Temperature: 168.5250012514878 K
Total Energy: -2899492.142341331 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3234 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899522.5641431897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5641431897 kJ/mol
Kinetic Energy: 31.247441574931145 kJ/mol
Temperature: 156.59180780320654 K
Total Energy: -2899491.3167016148 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3236 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899518.169676979 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.169676979 kJ/mol
Kinetic Energy: 27.830787926912308 kJ/mol
Temperature: 139.46976694435043 K
Total Energy: -2899490.338889052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3238 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899512.419592323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.419592323 kJ/mol
Kinetic Energy: 23.059934318065643 kJ/mol
Temperature: 115.56135864851389 K
Total Energy: -2899489.3596580047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3240 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899508.0198609265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.0198609265 kJ/mol
Kinetic Energy: 19.144631400704384 kJ/mol
Temperature: 95.9404127078183 K
Total Energy: -2899488.875229526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3242 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899507.186556229 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.186556229 kJ/mol
Kinetic Energy: 17.6892216950655 kJ/mol
Temperature: 88.64684800576707 K
Total Energy: -2899489.497334534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3244 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899510.0386541774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.0386541774 kJ/mol
Kinetic Energy: 20.999259889125824 kJ/mol
Temperature: 105.23460170914237 K
Total Energy: -2899489.0393942883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3246 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899513.546310051 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.546310051 kJ/mol
Kinetic Energy: 25.31655353307724 kJ/mol
Temperature: 126.87006312451858 K
Total Energy: -2899488.229756518 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3248 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899514.203457472 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.203457472 kJ/mol
Kinetic Energy: 25.62562745809555 kJ/mol
Temperature: 128.4189401596957 K
Total Energy: -2899488.577830014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3250 / 10000 Time: 1.62 ps
Potential Energy QM region: -2899512.474159635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.474159635 kJ/mol
Kinetic Energy: 23.68153017014265 kJ/mol
Temperature: 118.67639185743438 K
Total Energy: -2899488.792629465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3252 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899512.2940833224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.2940833224 kJ/mol
Kinetic Energy: 23.716710336506367 kJ/mol
Temperature: 118.852691918241 K
Total Energy: -2899488.577372986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3254 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899515.251763323 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.251763323 kJ/mol
Kinetic Energy: 26.342956744134426 kJ/mol
Temperature: 132.01372693357123 K
Total Energy: -2899488.9088065787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3256 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899517.857444807 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.857444807 kJ/mol
Kinetic Energy: 27.842247307300568 kJ/mol
Temperature: 139.5271938887932 K
Total Energy: -2899490.0151974997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3258 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899517.4867671398 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.4867671398 kJ/mol
Kinetic Energy: 28.479188822209835 kJ/mol
Temperature: 142.71912955640232 K
Total Energy: -2899489.0075783175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3260 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899515.9586782716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.9586782716 kJ/mol
Kinetic Energy: 26.788324501365423 kJ/mol
Temperature: 134.24561980949912 K
Total Energy: -2899489.1703537703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3262 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899516.510860632 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.510860632 kJ/mol
Kinetic Energy: 27.909209107980132 kJ/mol
Temperature: 139.86276278319457 K
Total Energy: -2899488.601651524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3264 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899520.051492705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.051492705 kJ/mol
Kinetic Energy: 31.756084157153964 kJ/mol
Temperature: 159.14079285482953 K
Total Energy: -2899488.295408548 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3266 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899524.7711202707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7711202707 kJ/mol
Kinetic Energy: 35.91306666098535 kJ/mol
Temperature: 179.97287933846323 K
Total Energy: -2899488.8580536097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3268 / 10000 Time: 1.63 ps
Potential Energy QM region: -2899527.008241 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.008241 kJ/mol
Kinetic Energy: 38.61400378681719 kJ/mol
Temperature: 193.50821554455186 K
Total Energy: -2899488.3942372133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3270 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899525.3215468093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3215468093 kJ/mol
Kinetic Energy: 37.66559352725744 kJ/mol
Temperature: 188.75540156688794 K
Total Energy: -2899487.655953282 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3272 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899523.1643601162 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1643601162 kJ/mol
Kinetic Energy: 35.76790505647659 kJ/mol
Temperature: 179.24542400362785 K
Total Energy: -2899487.3964550598 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3274 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899523.6836163257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6836163257 kJ/mol
Kinetic Energy: 35.88197088241577 kJ/mol
Temperature: 179.8170475667778 K
Total Energy: -2899487.8016454433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3276 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899524.9261018313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9261018313 kJ/mol
Kinetic Energy: 36.916109055280685 kJ/mol
Temperature: 184.99947396219633 K
Total Energy: -2899488.009992776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3278 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899523.7216377007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7216377007 kJ/mol
Kinetic Energy: 35.646256655454636 kJ/mol
Temperature: 178.63580151704065 K
Total Energy: -2899488.075381045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3280 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899520.678790205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.678790205 kJ/mol
Kinetic Energy: 33.5488338470459 kJ/mol
Temperature: 168.12488565505535 K
Total Energy: -2899487.129956358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3282 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899518.057472615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.057472615 kJ/mol
Kinetic Energy: 30.891414791345596 kJ/mol
Temperature: 154.8076336482015 K
Total Energy: -2899487.1660578237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3284 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899517.9443995617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.9443995617 kJ/mol
Kinetic Energy: 30.37324419617653 kJ/mol
Temperature: 152.21090040674838 K
Total Energy: -2899487.5711553656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3286 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899520.6927815108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6927815108 kJ/mol
Kinetic Energy: 33.39235505461693 kJ/mol
Temperature: 167.3407159517356 K
Total Energy: -2899487.300426456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3288 / 10000 Time: 1.64 ps
Potential Energy QM region: -2899523.282070605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.282070605 kJ/mol
Kinetic Energy: 36.07524009048939 kJ/mol
Temperature: 180.78558685062183 K
Total Energy: -2899487.2068305146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.1860287623792261 kJ/mol
Step: 3290 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899522.9095561453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9095561453 kJ/mol
Kinetic Energy: 35.95992401242256 kJ/mol
Temperature: 180.20769783881397 K
Total Energy: -2899486.949632133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3292 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899520.3925335347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3925335347 kJ/mol
Kinetic Energy: 33.22815864533186 kJ/mol
Temperature: 166.5178705836408 K
Total Energy: -2899487.1643748893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3294 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899519.7778532133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7778532133 kJ/mol
Kinetic Energy: 32.65282027423382 kJ/mol
Temperature: 163.63464971537385 K
Total Energy: -2899487.125032939 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3296 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899521.497401525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.497401525 kJ/mol
Kinetic Energy: 34.11439601331949 kJ/mol
Temperature: 170.9591145575883 K
Total Energy: -2899487.3830055115 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3298 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899521.873445684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.873445684 kJ/mol
Kinetic Energy: 34.2486258149147 kJ/mol
Temperature: 171.63178682237054 K
Total Energy: -2899487.624819869 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3300 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899519.0268076225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0268076225 kJ/mol
Kinetic Energy: 30.992921113967896 kJ/mol
Temperature: 155.31631716793112 K
Total Energy: -2899488.0338865086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3302 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899515.1491266433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.1491266433 kJ/mol
Kinetic Energy: 27.83391898870468 kJ/mol
Temperature: 139.48545778499846 K
Total Energy: -2899487.3152076546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3304 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899513.2293734034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.2293734034 kJ/mol
Kinetic Energy: 25.420822478830814 kJ/mol
Temperature: 127.39259111050211 K
Total Energy: -2899487.8085509245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3306 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899514.9317125473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.9317125473 kJ/mol
Kinetic Energy: 26.932641714811325 kJ/mol
Temperature: 134.9688436067634 K
Total Energy: -2899487.9990708325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3308 / 10000 Time: 1.65 ps
Potential Energy QM region: -2899518.8757688743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8757688743 kJ/mol
Kinetic Energy: 29.933210089802742 kJ/mol
Temperature: 150.00573631205268 K
Total Energy: -2899488.9425587845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3310 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899520.993269637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.993269637 kJ/mol
Kinetic Energy: 32.23417221009731 kJ/mol
Temperature: 161.5366585233832 K
Total Energy: -2899488.759097427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3312 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899519.674560019 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.674560019 kJ/mol
Kinetic Energy: 31.79664257913828 kJ/mol
Temperature: 159.3440452268658 K
Total Energy: -2899487.8779174397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3314 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899518.6625228175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6625228175 kJ/mol
Kinetic Energy: 30.041647635400295 kJ/mol
Temperature: 150.54915460305563 K
Total Energy: -2899488.620875182 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3316 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899521.698032187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.698032187 kJ/mol
Kinetic Energy: 32.693110704422 kJ/mol
Temperature: 163.83655908722454 K
Total Energy: -2899489.0049214824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3318 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899525.7450224697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7450224697 kJ/mol
Kinetic Energy: 36.21357615292072 kJ/mol
Temperature: 181.47883701795325 K
Total Energy: -2899489.5314463167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3320 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899526.3602502006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3602502006 kJ/mol
Kinetic Energy: 36.53646682202816 kJ/mol
Temperature: 183.09695456773963 K
Total Energy: -2899489.8237833786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3322 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899523.476952451 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.476952451 kJ/mol
Kinetic Energy: 34.11743454635143 kJ/mol
Temperature: 170.97434170440607 K
Total Energy: -2899489.3595179045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3324 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899520.2792273886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2792273886 kJ/mol
Kinetic Energy: 30.189616471529007 kJ/mol
Temperature: 151.2906779528111 K
Total Energy: -2899490.089610917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3326 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899519.5701031345 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5701031345 kJ/mol
Kinetic Energy: 29.552262734621763 kJ/mol
Temperature: 148.0966764972646 K
Total Energy: -2899490.0178404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3328 / 10000 Time: 1.66 ps
Potential Energy QM region: -2899521.4745198837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4745198837 kJ/mol
Kinetic Energy: 31.049024008214474 kJ/mol
Temperature: 155.59746830192066 K
Total Energy: -2899490.4254958755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3330 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899522.8049669554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8049669554 kJ/mol
Kinetic Energy: 31.898327618837357 kJ/mol
Temperature: 159.85362436008333 K
Total Energy: -2899490.9066393366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3332 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899520.7273674896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7273674896 kJ/mol
Kinetic Energy: 29.21658954024315 kJ/mol
Temperature: 146.414501263405 K
Total Energy: -2899491.5107779494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3334 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899517.208392437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.208392437 kJ/mol
Kinetic Energy: 26.46225666999817 kJ/mol
Temperature: 132.61158039357352 K
Total Energy: -2899490.746135767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3336 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899517.599170136 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.599170136 kJ/mol
Kinetic Energy: 26.331082493066788 kJ/mol
Temperature: 131.9542209277265 K
Total Energy: -2899491.2680876427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3338 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899521.562294469 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.562294469 kJ/mol
Kinetic Energy: 29.789323955774307 kJ/mol
Temperature: 149.28467280381963 K
Total Energy: -2899491.7729705134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3340 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899524.2266524737 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2266524737 kJ/mol
Kinetic Energy: 33.01349514722824 kJ/mol
Temperature: 165.44211706453115 K
Total Energy: -2899491.2131573264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3342 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899523.229782415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.229782415 kJ/mol
Kinetic Energy: 31.94229018688202 kJ/mol
Temperature: 160.07393609310242 K
Total Energy: -2899491.287492228 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3344 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899520.563446008 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.563446008 kJ/mol
Kinetic Energy: 28.321438014507294 kJ/mol
Temperature: 141.92858534172413 K
Total Energy: -2899492.2420079936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3346 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899520.0077885897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0077885897 kJ/mol
Kinetic Energy: 27.666338428854942 kJ/mol
Temperature: 138.6456532603107 K
Total Energy: -2899492.341450161 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3348 / 10000 Time: 1.67 ps
Potential Energy QM region: -2899522.8716303157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8716303157 kJ/mol
Kinetic Energy: 30.962941363453865 kJ/mol
Temperature: 155.1660782013513 K
Total Energy: -2899491.908688952 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3350 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899526.5688103107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5688103107 kJ/mol
Kinetic Energy: 34.932189578190446 kJ/mol
Temperature: 175.0573628069973 K
Total Energy: -2899491.6366207325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3352 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899526.7094616964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7094616964 kJ/mol
Kinetic Energy: 34.964665435254574 kJ/mol
Temperature: 175.2201106324612 K
Total Energy: -2899491.744796261 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3354 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899522.8864645353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8864645353 kJ/mol
Kinetic Energy: 31.34494834393263 kJ/mol
Temperature: 157.08044816739053 K
Total Energy: -2899491.5415161913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3356 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899520.095690756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.095690756 kJ/mol
Kinetic Energy: 28.15281544625759 kJ/mol
Temperature: 141.0835589501931 K
Total Energy: -2899491.94287531 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3358 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899522.6027535517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6027535517 kJ/mol
Kinetic Energy: 30.53537191450596 kJ/mol
Temperature: 153.02337884429772 K
Total Energy: -2899492.067381637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3360 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899526.7203683117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7203683117 kJ/mol
Kinetic Energy: 34.590612947940826 kJ/mol
Temperature: 173.34560340084397 K
Total Energy: -2899492.129755364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3362 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899527.4391397918 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4391397918 kJ/mol
Kinetic Energy: 34.88893124461174 kJ/mol
Temperature: 174.84058023805002 K
Total Energy: -2899492.550208547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3364 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899524.7521191644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7521191644 kJ/mol
Kinetic Energy: 32.44547840952873 kJ/mol
Temperature: 162.5955874500809 K
Total Energy: -2899492.306640755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3366 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899522.372052477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.372052477 kJ/mol
Kinetic Energy: 30.219417348504066 kJ/mol
Temperature: 151.44002052181648 K
Total Energy: -2899492.1526351287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3368 / 10000 Time: 1.68 ps
Potential Energy QM region: -2899523.7949908907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7949908907 kJ/mol
Kinetic Energy: 32.234211564064026 kJ/mol
Temperature: 161.53685573981056 K
Total Energy: -2899491.5607793266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3370 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899528.0679534734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0679534734 kJ/mol
Kinetic Energy: 37.423671782016754 kJ/mol
Temperature: 187.5430474820486 K
Total Energy: -2899490.6442816914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3372 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899530.131767975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.131767975 kJ/mol
Kinetic Energy: 39.031760811805725 kJ/mol
Temperature: 195.60174142917745 K
Total Energy: -2899491.1000071634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3374 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899526.3278417923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3278417923 kJ/mol
Kinetic Energy: 36.32226583361626 kJ/mol
Temperature: 182.02351884570714 K
Total Energy: -2899490.0055759586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3376 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899519.8351088553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8351088553 kJ/mol
Kinetic Energy: 29.239070624113083 kJ/mol
Temperature: 146.52716180094455 K
Total Energy: -2899490.596038231 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3378 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899517.594509132 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.594509132 kJ/mol
Kinetic Energy: 27.47023543715477 kJ/mol
Temperature: 137.66291290019802 K
Total Energy: -2899490.124273695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3380 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899519.852694002 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.852694002 kJ/mol
Kinetic Energy: 29.390142127871513 kJ/mol
Temperature: 147.28423369831427 K
Total Energy: -2899490.462551874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3382 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899520.605788986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.605788986 kJ/mol
Kinetic Energy: 29.979729995131493 kJ/mol
Temperature: 150.23886375247992 K
Total Energy: -2899490.626058991 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3384 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899517.1140379715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.1140379715 kJ/mol
Kinetic Energy: 26.809691324830055 kJ/mol
Temperature: 134.35269640024384 K
Total Energy: -2899490.3043466466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3386 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899512.304961144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.304961144 kJ/mol
Kinetic Energy: 22.672360867261887 kJ/mol
Temperature: 113.61909316183873 K
Total Energy: -2899489.6326002767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3388 / 10000 Time: 1.69 ps
Potential Energy QM region: -2899510.6476951884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.6476951884 kJ/mol
Kinetic Energy: 21.50782799720764 kJ/mol
Temperature: 107.78321354491835 K
Total Energy: -2899489.139867191 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3390 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899513.5513053625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.5513053625 kJ/mol
Kinetic Energy: 23.664234697818756 kJ/mol
Temperature: 118.58971822460225 K
Total Energy: -2899489.8870706647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3392 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899517.2128135553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.2128135553 kJ/mol
Kinetic Energy: 27.49060618877411 kJ/mol
Temperature: 137.7649978281667 K
Total Energy: -2899489.7222073665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3394 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899516.9846794456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9846794456 kJ/mol
Kinetic Energy: 27.544282168149948 kJ/mol
Temperature: 138.0339868468649 K
Total Energy: -2899489.4403972775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3396 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899513.2521489896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.2521489896 kJ/mol
Kinetic Energy: 24.133264109492302 kJ/mol
Temperature: 120.94018788819731 K
Total Energy: -2899489.11888488 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3398 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899512.1494704625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.1494704625 kJ/mol
Kinetic Energy: 22.625760957598686 kJ/mol
Temperature: 113.38556479183993 K
Total Energy: -2899489.523709505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3400 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899516.667404708 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.667404708 kJ/mol
Kinetic Energy: 26.808793798089027 kJ/mol
Temperature: 134.34819858129146 K
Total Energy: -2899489.85861091 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3402 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899522.337751655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.337751655 kJ/mol
Kinetic Energy: 32.96629452705383 kJ/mol
Temperature: 165.20557832503727 K
Total Energy: -2899489.371457128 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3404 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899523.8065456958 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8065456958 kJ/mol
Kinetic Energy: 35.00563758611679 kJ/mol
Temperature: 175.42543634393473 K
Total Energy: -2899488.8009081096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3406 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899522.2558357352 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2558357352 kJ/mol
Kinetic Energy: 33.54157376289368 kJ/mol
Temperature: 168.08850284593885 K
Total Energy: -2899488.7142619723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3408 / 10000 Time: 1.7 ps
Potential Energy QM region: -2899522.394218514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.394218514 kJ/mol
Kinetic Energy: 34.419354885816574 kJ/mol
Temperature: 172.48736963202157 K
Total Energy: -2899487.9748636284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3410 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899527.513308473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.513308473 kJ/mol
Kinetic Energy: 39.61691617965698 kJ/mol
Temperature: 198.53415868573424 K
Total Energy: -2899487.8963922933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3412 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899534.6806815634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6806815634 kJ/mol
Kinetic Energy: 46.70169611275196 kJ/mol
Temperature: 234.03845733210008 K
Total Energy: -2899487.9789854507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3414 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899537.692561799 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.692561799 kJ/mol
Kinetic Energy: 49.457524061203 kJ/mol
Temperature: 247.84887055929886 K
Total Energy: -2899488.235037738 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3416 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899533.9701882103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9701882103 kJ/mol
Kinetic Energy: 45.456730395555496 kJ/mol
Temperature: 227.79950071732193 K
Total Energy: -2899488.5134578147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3418 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899528.2262842264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2262842264 kJ/mol
Kinetic Energy: 38.9901941716671 kJ/mol
Temperature: 195.39343652498218 K
Total Energy: -2899489.2360900547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3420 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899527.530877015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.530877015 kJ/mol
Kinetic Energy: 38.036754846572876 kJ/mol
Temperature: 190.61542014917262 K
Total Energy: -2899489.4941221685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3422 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899530.4721341683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4721341683 kJ/mol
Kinetic Energy: 41.75963746011257 kJ/mol
Temperature: 209.27208096075753 K
Total Energy: -2899488.712496708 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3424 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899530.216152637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.216152637 kJ/mol
Kinetic Energy: 40.86042061448097 kJ/mol
Temperature: 204.76579230583238 K
Total Energy: -2899489.3557320223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3426 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899525.091552041 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.091552041 kJ/mol
Kinetic Energy: 35.352401062846184 kJ/mol
Temperature: 177.1631888434784 K
Total Energy: -2899489.739150978 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.2723752634546545 kJ/mol
Step: 3428 / 10000 Time: 1.71 ps
Potential Energy QM region: -2899519.7610899643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7610899643 kJ/mol
Kinetic Energy: 29.53964677453041 kJ/mol
Temperature: 148.03345352929327 K
Total Energy: -2899490.22144319 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3430 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899519.328146413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.328146413 kJ/mol
Kinetic Energy: 29.457087226212025 kJ/mol
Temperature: 147.6197188914801 K
Total Energy: -2899489.8710591868 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3432 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899523.6291047903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6291047903 kJ/mol
Kinetic Energy: 34.7617500834167 kJ/mol
Temperature: 174.2032311641335 K
Total Energy: -2899488.867354707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3434 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899527.794674101 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.794674101 kJ/mol
Kinetic Energy: 40.205818546935916 kJ/mol
Temperature: 201.485353460854 K
Total Energy: -2899487.588855554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3436 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899526.3720903564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3720903564 kJ/mol
Kinetic Energy: 39.31012077257037 kJ/mol
Temperature: 196.99670009712597 K
Total Energy: -2899487.061969584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3438 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899520.60900824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.60900824 kJ/mol
Kinetic Energy: 33.34002946689725 kJ/mol
Temperature: 167.0784942157339 K
Total Energy: -2899487.268978773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3440 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899517.943466485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.943466485 kJ/mol
Kinetic Energy: 30.016962438821793 kJ/mol
Temperature: 150.42544848942276 K
Total Energy: -2899487.926504046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3442 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899521.032366137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.032366137 kJ/mol
Kinetic Energy: 33.28152985870838 kJ/mol
Temperature: 166.78533231381925 K
Total Energy: -2899487.7508362783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3444 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899523.6648826455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6648826455 kJ/mol
Kinetic Energy: 36.25059358589351 kJ/mol
Temperature: 181.66434426133964 K
Total Energy: -2899487.4142890596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3446 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899520.378074307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.378074307 kJ/mol
Kinetic Energy: 33.41142475605011 kJ/mol
Temperature: 167.43628086429104 K
Total Energy: -2899486.966649551 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3448 / 10000 Time: 1.72 ps
Potential Energy QM region: -2899513.946532235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.946532235 kJ/mol
Kinetic Energy: 27.670898631215096 kJ/mol
Temperature: 138.668506021866 K
Total Energy: -2899486.275633604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3450 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899511.2924855826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.2924855826 kJ/mol
Kinetic Energy: 26.097883477807045 kJ/mol
Temperature: 130.78557947943762 K
Total Energy: -2899485.194602105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3452 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899515.1851970307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.1851970307 kJ/mol
Kinetic Energy: 30.41919820010662 kJ/mol
Temperature: 152.4411919182615 K
Total Energy: -2899484.7659988306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3454 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899521.319333133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.319333133 kJ/mol
Kinetic Energy: 35.51054607331753 kJ/mol
Temperature: 177.9557085454636 K
Total Energy: -2899485.8087870595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3456 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899523.404152508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.404152508 kJ/mol
Kinetic Energy: 37.29514056444168 kJ/mol
Temperature: 186.89893280562097 K
Total Energy: -2899486.1090119435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3458 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899519.9334158315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9334158315 kJ/mol
Kinetic Energy: 33.68501937389374 kJ/mol
Temperature: 168.80735873991884 K
Total Energy: -2899486.2483964576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3460 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899517.447446243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.447446243 kJ/mol
Kinetic Energy: 30.98532149195671 kJ/mol
Temperature: 155.27823281640113 K
Total Energy: -2899486.462124751 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3462 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899522.042427326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.042427326 kJ/mol
Kinetic Energy: 35.41172033548355 kJ/mol
Temperature: 177.46045836929162 K
Total Energy: -2899486.6307069906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3464 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899529.068111631 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.068111631 kJ/mol
Kinetic Energy: 43.06650570034981 kJ/mol
Temperature: 215.82125266841902 K
Total Energy: -2899486.0016059307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3466 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899530.1927510393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1927510393 kJ/mol
Kinetic Energy: 43.453302800655365 kJ/mol
Temperature: 217.75962759247932 K
Total Energy: -2899486.7394482386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3468 / 10000 Time: 1.73 ps
Potential Energy QM region: -2899525.4084664457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4084664457 kJ/mol
Kinetic Energy: 39.474928081035614 kJ/mol
Temperature: 197.82260689368297 K
Total Energy: -2899485.9335383647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3470 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899520.6830571834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6830571834 kJ/mol
Kinetic Energy: 35.655887961387634 kJ/mol
Temperature: 178.68406734398644 K
Total Energy: -2899485.027169222 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3472 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899520.7745660413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7745660413 kJ/mol
Kinetic Energy: 35.70738923549652 kJ/mol
Temperature: 178.9421581575188 K
Total Energy: -2899485.067176806 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3474 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899524.5044184644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5044184644 kJ/mol
Kinetic Energy: 39.49609386920929 kJ/mol
Temperature: 197.92867602659894 K
Total Energy: -2899485.008324595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3476 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899526.267771153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.267771153 kJ/mol
Kinetic Energy: 42.529248774051666 kJ/mol
Temperature: 213.1288711772151 K
Total Energy: -2899483.7385223787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3478 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899522.177470093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.177470093 kJ/mol
Kinetic Energy: 38.32196855545044 kJ/mol
Temperature: 192.04472533488826 K
Total Energy: -2899483.8555015377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3480 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899516.085221633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.085221633 kJ/mol
Kinetic Energy: 32.86486482620239 kJ/mol
Temperature: 164.69727878367553 K
Total Energy: -2899483.2203568066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3482 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899515.5875186846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.5875186846 kJ/mol
Kinetic Energy: 33.20883660763502 kJ/mol
Temperature: 166.4210411262232 K
Total Energy: -2899482.378682077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3484 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899521.02466955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.02466955 kJ/mol
Kinetic Energy: 38.29113984107971 kJ/mol
Temperature: 191.89023191487547 K
Total Energy: -2899482.733529709 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3486 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899524.4172840775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4172840775 kJ/mol
Kinetic Energy: 41.478247344493866 kJ/mol
Temperature: 207.86193713195726 K
Total Energy: -2899482.939036733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3488 / 10000 Time: 1.74 ps
Potential Energy QM region: -2899522.254360204 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.254360204 kJ/mol
Kinetic Energy: 39.62736836075783 kJ/mol
Temperature: 198.58653820391473 K
Total Energy: -2899482.6269918433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3490 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899518.9160083407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.9160083407 kJ/mol
Kinetic Energy: 36.246367663145065 kJ/mol
Temperature: 181.6431666912903 K
Total Energy: -2899482.6696406775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3492 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899520.0752640176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0752640176 kJ/mol
Kinetic Energy: 36.922022610902786 kJ/mol
Temperature: 185.02910884808577 K
Total Energy: -2899483.1532414067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3494 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899525.6040896913 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6040896913 kJ/mol
Kinetic Energy: 42.05331102013588 kJ/mol
Temperature: 210.74378140566523 K
Total Energy: -2899483.550778671 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3496 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899530.283150259 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.283150259 kJ/mol
Kinetic Energy: 47.34967020153999 kJ/mol
Temperature: 237.28568106815013 K
Total Energy: -2899482.9334800574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3498 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899529.3758366285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3758366285 kJ/mol
Kinetic Energy: 46.521131828427315 kJ/mol
Temperature: 233.13358684408635 K
Total Energy: -2899482.8547048 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3500 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899524.8064009547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8064009547 kJ/mol
Kinetic Energy: 42.47688119113445 kJ/mol
Temperature: 212.86643898865893 K
Total Energy: -2899482.3295197636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3502 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899523.6152889873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6152889873 kJ/mol
Kinetic Energy: 41.88483938574791 kJ/mol
Temperature: 209.89951139625947 K
Total Energy: -2899481.7304496015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3504 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899528.1923659747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1923659747 kJ/mol
Kinetic Energy: 46.06185072660446 kJ/mol
Temperature: 230.83196935480083 K
Total Energy: -2899482.130515248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3506 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899532.09731619 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.09731619 kJ/mol
Kinetic Energy: 48.69900822639465 kJ/mol
Temperature: 244.0476836513989 K
Total Energy: -2899483.3983079637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3508 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899529.8250737935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8250737935 kJ/mol
Kinetic Energy: 46.14043551683426 kJ/mol
Temperature: 231.22578509611233 K
Total Energy: -2899483.6846382767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3510 / 10000 Time: 1.75 ps
Potential Energy QM region: -2899523.936244087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.936244087 kJ/mol
Kinetic Energy: 40.849439322948456 kJ/mol
Temperature: 204.71076123108128 K
Total Energy: -2899483.086804764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3512 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899520.714842406 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.714842406 kJ/mol
Kinetic Energy: 37.77450355887413 kJ/mol
Temperature: 189.3011876498178 K
Total Energy: -2899482.940338847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3514 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899543.450344309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.450344309 kJ/mol
Kinetic Energy: 47.74769273400307 kJ/mol
Temperature: 239.2803105406253 K
Total Energy: -2899495.702651575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3516 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899542.302974372 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.302974372 kJ/mol
Kinetic Energy: 40.45122253894806 kJ/mol
Temperature: 202.71515829652844 K
Total Energy: -2899501.851751833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3518 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899536.3053471586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3053471586 kJ/mol
Kinetic Energy: 33.983623057603836 kJ/mol
Temperature: 170.30376575092913 K
Total Energy: -2899502.321724101 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3520 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899529.5024707145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5024707145 kJ/mol
Kinetic Energy: 26.718122959136963 kJ/mol
Temperature: 133.89381544235545 K
Total Energy: -2899502.7843477554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3522 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899525.6183983996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6183983996 kJ/mol
Kinetic Energy: 22.160553574562073 kJ/mol
Temperature: 111.05424864429504 K
Total Energy: -2899503.457844825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3524 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899524.7960062544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7960062544 kJ/mol
Kinetic Energy: 21.658039391040802 kJ/mol
Temperature: 108.53597513202521 K
Total Energy: -2899503.1379668633 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3526 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899524.0215394245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0215394245 kJ/mol
Kinetic Energy: 21.035231806337833 kJ/mol
Temperature: 105.41486950907947 K
Total Energy: -2899502.986307618 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3528 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899521.4398893476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4398893476 kJ/mol
Kinetic Energy: 18.337249897420406 kJ/mol
Temperature: 91.8943429237391 K
Total Energy: -2899503.10263945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3530 / 10000 Time: 1.76 ps
Potential Energy QM region: -2899519.1763556735 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1763556735 kJ/mol
Kinetic Energy: 16.79988631606102 kJ/mol
Temperature: 84.19007882011357 K
Total Energy: -2899502.3764693574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3532 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899521.481068259 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.481068259 kJ/mol
Kinetic Energy: 19.2543473104015 kJ/mol
Temperature: 96.49023732635692 K
Total Energy: -2899502.2267209487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3534 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899527.7943880055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7943880055 kJ/mol
Kinetic Energy: 25.319516784511507 kJ/mol
Temperature: 126.88491300904286 K
Total Energy: -2899502.474871221 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3536 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899532.4693576726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4693576726 kJ/mol
Kinetic Energy: 29.832515582442284 kJ/mol
Temperature: 149.5011210812148 K
Total Energy: -2899502.63684209 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3538 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899532.597485903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.597485903 kJ/mol
Kinetic Energy: 29.31305257976055 kJ/mol
Temperature: 146.89791113579406 K
Total Energy: -2899503.2844333234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3540 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899530.28073255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.28073255 kJ/mol
Kinetic Energy: 26.465541154146194 kJ/mol
Temperature: 132.62804008705618 K
Total Energy: -2899503.815191396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3542 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899529.1521759457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1521759457 kJ/mol
Kinetic Energy: 24.991547793149948 kJ/mol
Temperature: 125.24134621854111 K
Total Energy: -2899504.1606281525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3544 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899530.758986666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.758986666 kJ/mol
Kinetic Energy: 26.033782303333282 kJ/mol
Temperature: 130.4643461788141 K
Total Energy: -2899504.7252043625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3546 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899532.951810461 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.951810461 kJ/mol
Kinetic Energy: 28.306665256619453 kJ/mol
Temperature: 141.85455390915553 K
Total Energy: -2899504.6451452044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3548 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899532.4275633916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4275633916 kJ/mol
Kinetic Energy: 28.509834744036198 kJ/mol
Temperature: 142.87270693934033 K
Total Energy: -2899503.9177286476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3550 / 10000 Time: 1.77 ps
Potential Energy QM region: -2899528.938625601 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.938625601 kJ/mol
Kinetic Energy: 24.796643316745758 kJ/mol
Temperature: 124.2646120358119 K
Total Energy: -2899504.1419822844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3552 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899527.069800596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.069800596 kJ/mol
Kinetic Energy: 23.03062304854393 kJ/mol
Temperature: 115.4144696729027 K
Total Energy: -2899504.0391775477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3554 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899529.3281548107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3281548107 kJ/mol
Kinetic Energy: 24.314851835370064 kJ/mol
Temperature: 121.85018719812112 K
Total Energy: -2899505.0133029753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3556 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899532.3783470755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3783470755 kJ/mol
Kinetic Energy: 27.459090813994408 kJ/mol
Temperature: 137.60706331379967 K
Total Energy: -2899504.9192562615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3558 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899531.976016656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.976016656 kJ/mol
Kinetic Energy: 27.215043857693672 kJ/mol
Temperature: 136.38405905649557 K
Total Energy: -2899504.7609727983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3560 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899528.596398524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.596398524 kJ/mol
Kinetic Energy: 23.540727213025093 kJ/mol
Temperature: 117.97077922203819 K
Total Energy: -2899505.055671311 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3562 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899525.8386175497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8386175497 kJ/mol
Kinetic Energy: 20.970647506415844 kJ/mol
Temperature: 105.09121509864599 K
Total Energy: -2899504.8679700433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3564 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899526.307830446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.307830446 kJ/mol
Kinetic Energy: 21.130373910069466 kJ/mol
Temperature: 105.89165971239291 K
Total Energy: -2899505.177456536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3566 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899528.7582427417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7582427417 kJ/mol
Kinetic Energy: 23.870929710566998 kJ/mol
Temperature: 119.62553888955297 K
Total Energy: -2899504.887313031 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3568 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899529.5344565767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5344565767 kJ/mol
Kinetic Energy: 24.60619606077671 kJ/mol
Temperature: 123.31021453636096 K
Total Energy: -2899504.928260516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3570 / 10000 Time: 1.78 ps
Potential Energy QM region: -2899526.7451638132 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7451638132 kJ/mol
Kinetic Energy: 22.663046199828386 kJ/mol
Temperature: 113.57241412064427 K
Total Energy: -2899504.0821176134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3572 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899524.264768706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.264768706 kJ/mol
Kinetic Energy: 20.086816055700183 kJ/mol
Temperature: 100.66202801371259 K
Total Energy: -2899504.1779526505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3574 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899526.5806710417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5806710417 kJ/mol
Kinetic Energy: 22.39001924544573 kJ/mol
Temperature: 112.20418100423822 K
Total Energy: -2899504.1906517963 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3576 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899531.621776104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.621776104 kJ/mol
Kinetic Energy: 27.48338881134987 kJ/mol
Temperature: 137.72882903733148 K
Total Energy: -2899504.1383872926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3578 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899534.2298944634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2298944634 kJ/mol
Kinetic Energy: 30.473638221621513 kJ/mol
Temperature: 152.71400981810203 K
Total Energy: -2899503.756256242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3580 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899533.3079995844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3079995844 kJ/mol
Kinetic Energy: 30.008996568620205 kJ/mol
Temperature: 150.38552874070984 K
Total Energy: -2899503.2990030157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3582 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899531.943816233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.943816233 kJ/mol
Kinetic Energy: 27.99084609746933 kJ/mol
Temperature: 140.27187415754722 K
Total Energy: -2899503.9529701355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3584 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899533.0009308844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0009308844 kJ/mol
Kinetic Energy: 28.780277580022812 kJ/mol
Temperature: 144.227990138863 K
Total Energy: -2899504.2206533044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3586 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899536.1874372154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1874372154 kJ/mol
Kinetic Energy: 31.81446321308613 kJ/mol
Temperature: 159.43335062741838 K
Total Energy: -2899504.3729740023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3588 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899537.7303831787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.7303831787 kJ/mol
Kinetic Energy: 33.47868832945824 kJ/mol
Temperature: 167.77336204689038 K
Total Energy: -2899504.251694849 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3590 / 10000 Time: 1.79 ps
Potential Energy QM region: -2899534.9837300493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9837300493 kJ/mol
Kinetic Energy: 31.420623064041138 kJ/mol
Temperature: 157.4596805342509 K
Total Energy: -2899503.5631069853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3592 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899530.0908503802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0908503802 kJ/mol
Kinetic Energy: 27.042131900787354 kJ/mol
Temperature: 135.51753704515517 K
Total Energy: -2899503.0487184795 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3594 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899528.247142473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.247142473 kJ/mol
Kinetic Energy: 25.15976244211197 kJ/mol
Temperature: 126.08432838451394 K
Total Energy: -2899503.0873800307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3596 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899529.764169352 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.764169352 kJ/mol
Kinetic Energy: 27.102725371718407 kJ/mol
Temperature: 135.82119202220062 K
Total Energy: -2899502.6614439804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3598 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899530.3912169533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3912169533 kJ/mol
Kinetic Energy: 27.828717194497585 kJ/mol
Temperature: 139.45938978334283 K
Total Energy: -2899502.562499759 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3600 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899527.767365859 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.767365859 kJ/mol
Kinetic Energy: 24.641543865203857 kJ/mol
Temperature: 123.48735468986274 K
Total Energy: -2899503.1258219937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3602 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899524.0807939894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0807939894 kJ/mol
Kinetic Energy: 21.23120818287134 kJ/mol
Temperature: 106.39697535651383 K
Total Energy: -2899502.8495858065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3604 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899522.9714826797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9714826797 kJ/mol
Kinetic Energy: 20.76652243733406 kJ/mol
Temperature: 104.0682733160741 K
Total Energy: -2899502.2049602424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3606 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899525.8820370934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8820370934 kJ/mol
Kinetic Energy: 23.17413619160652 kJ/mol
Temperature: 116.13366399355776 K
Total Energy: -2899502.707900902 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3608 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899529.982827063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.982827063 kJ/mol
Kinetic Energy: 27.22933280467987 kJ/mol
Temperature: 136.4556659442085 K
Total Energy: -2899502.7534942585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3610 / 10000 Time: 1.8 ps
Potential Energy QM region: -2899531.139160099 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.139160099 kJ/mol
Kinetic Energy: 28.30609893798828 kJ/mol
Temperature: 141.85171588934404 K
Total Energy: -2899502.833061161 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3612 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899528.607833115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.607833115 kJ/mol
Kinetic Energy: 25.739239752292633 kJ/mol
Temperature: 128.98829091739947 K
Total Energy: -2899502.8685933626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3614 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899526.779379753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.779379753 kJ/mol
Kinetic Energy: 24.808121353387833 kJ/mol
Temperature: 124.32213247323726 K
Total Energy: -2899501.9712583995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3616 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899528.4667098313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4667098313 kJ/mol
Kinetic Energy: 27.343555778265 kJ/mol
Temperature: 137.02807702891963 K
Total Energy: -2899501.123154053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3618 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899531.1747179613 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1747179613 kJ/mol
Kinetic Energy: 29.91589768975973 kJ/mol
Temperature: 149.91897784852708 K
Total Energy: -2899501.2588202716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3620 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899530.504328565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.504328565 kJ/mol
Kinetic Energy: 29.589631617069244 kJ/mol
Temperature: 148.28394497631766 K
Total Energy: -2899500.914696948 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3622 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899526.1845369716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1845369716 kJ/mol
Kinetic Energy: 25.207413494586945 kJ/mol
Temperature: 126.32312439707351 K
Total Energy: -2899500.977123477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3624 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899522.3761833627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3761833627 kJ/mol
Kinetic Energy: 20.28766494989395 kJ/mol
Temperature: 101.6685517433964 K
Total Energy: -2899502.088518413 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3626 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899522.5879075644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5879075644 kJ/mol
Kinetic Energy: 20.308789402246475 kJ/mol
Temperature: 101.7744137281225 K
Total Energy: -2899502.279118162 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3628 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899526.0430688304 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0430688304 kJ/mol
Kinetic Energy: 23.831480354070663 kJ/mol
Temperature: 119.42784443077238 K
Total Energy: -2899502.2115884763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3630 / 10000 Time: 1.81 ps
Potential Energy QM region: -2899528.387240139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.387240139 kJ/mol
Kinetic Energy: 25.930159240961075 kJ/mol
Temperature: 129.9450549393039 K
Total Energy: -2899502.457080898 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3632 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899526.7663363367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7663363367 kJ/mol
Kinetic Energy: 24.462741032242775 kJ/mol
Temperature: 122.59131144784021 K
Total Energy: -2899502.3035953045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3634 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899523.9962827046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9962827046 kJ/mol
Kinetic Energy: 21.2490174472332 kJ/mol
Temperature: 106.48622378011298 K
Total Energy: -2899502.7472652574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3636 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899524.543884114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.543884114 kJ/mol
Kinetic Energy: 21.29973640292883 kJ/mol
Temperature: 106.74039412373051 K
Total Energy: -2899503.244147711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3638 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899527.4758548667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4758548667 kJ/mol
Kinetic Energy: 24.486625656485558 kJ/mol
Temperature: 122.71100561479814 K
Total Energy: -2899502.98922921 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3640 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899528.074848655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.074848655 kJ/mol
Kinetic Energy: 26.517000287771225 kJ/mol
Temperature: 132.8859197199537 K
Total Energy: -2899501.5578483674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3642 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899524.4970189417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4970189417 kJ/mol
Kinetic Energy: 23.042032077908516 kJ/mol
Temperature: 115.4716442908373 K
Total Energy: -2899501.454986864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3644 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899520.03605533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.03605533 kJ/mol
Kinetic Energy: 18.841271460056305 kJ/mol
Temperature: 94.42017043751137 K
Total Energy: -2899501.19478387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3646 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899518.7754522506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.7754522506 kJ/mol
Kinetic Energy: 17.41897888481617 kJ/mol
Temperature: 87.29256720484827 K
Total Energy: -2899501.356473366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3648 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899521.2836978263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2836978263 kJ/mol
Kinetic Energy: 20.03271224349737 kJ/mol
Temperature: 100.39089497577835 K
Total Energy: -2899501.250985583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3650 / 10000 Time: 1.82 ps
Potential Energy QM region: -2899524.514965704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.514965704 kJ/mol
Kinetic Energy: 22.7844697535038 kJ/mol
Temperature: 114.18090981890256 K
Total Energy: -2899501.7304959507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3652 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899525.124185026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.124185026 kJ/mol
Kinetic Energy: 22.974246121011674 kJ/mol
Temperature: 115.13194526272031 K
Total Energy: -2899502.149938905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3654 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899523.5200692997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5200692997 kJ/mol
Kinetic Energy: 22.0643059797585 kJ/mol
Temperature: 110.57191844036906 K
Total Energy: -2899501.45576332 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3656 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899524.044701336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.044701336 kJ/mol
Kinetic Energy: 23.303896136581898 kJ/mol
Temperature: 116.78393625074122 K
Total Energy: -2899500.7408051994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3658 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899528.209294943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.209294943 kJ/mol
Kinetic Energy: 28.56512349843979 kJ/mol
Temperature: 143.14977813515276 K
Total Energy: -2899499.6441714447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3660 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899531.804209459 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.804209459 kJ/mol
Kinetic Energy: 30.725769698619843 kJ/mol
Temperature: 153.97752842305997 K
Total Energy: -2899501.0784397605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3662 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899531.4165186584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4165186584 kJ/mol
Kinetic Energy: 30.088271230459213 kJ/mol
Temperature: 150.7828016688179 K
Total Energy: -2899501.328247428 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3664 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899528.1435211957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1435211957 kJ/mol
Kinetic Energy: 26.60632535815239 kJ/mol
Temperature: 133.33355874408286 K
Total Energy: -2899501.5371958376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3666 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899525.6824918133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6824918133 kJ/mol
Kinetic Energy: 24.35595490410924 kJ/mol
Temperature: 122.0561689846521 K
Total Energy: -2899501.326536909 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3668 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899526.091852679 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.091852679 kJ/mol
Kinetic Energy: 24.383701272308826 kJ/mol
Temperature: 122.19521569495407 K
Total Energy: -2899501.7081514066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3670 / 10000 Time: 1.83 ps
Potential Energy QM region: -2899528.0902566016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0902566016 kJ/mol
Kinetic Energy: 26.205744557082653 kJ/mol
Temperature: 131.32610889701792 K
Total Energy: -2899501.8845120445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3672 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899528.168347602 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.168347602 kJ/mol
Kinetic Energy: 26.3372055105865 kJ/mol
Temperature: 131.98490550010416 K
Total Energy: -2899501.831142091 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3674 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899525.2579445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2579445 kJ/mol
Kinetic Energy: 23.22025503963232 kJ/mol
Temperature: 116.36478159622112 K
Total Energy: -2899502.0376894604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3676 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899523.2370477226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2370477226 kJ/mol
Kinetic Energy: 20.634855538606644 kJ/mol
Temperature: 103.4084446497775 K
Total Energy: -2899502.602192184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3678 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899525.7565595475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7565595475 kJ/mol
Kinetic Energy: 23.266693830490112 kJ/mol
Temperature: 116.59750254379625 K
Total Energy: -2899502.489865717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3680 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899530.0191213987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0191213987 kJ/mol
Kinetic Energy: 27.171778798103333 kJ/mol
Temperature: 136.16724278116249 K
Total Energy: -2899502.8473426006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3682 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899531.461211769 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.461211769 kJ/mol
Kinetic Energy: 28.015760838985443 kJ/mol
Temperature: 140.39673060077322 K
Total Energy: -2899503.44545093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3684 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899529.723712678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.723712678 kJ/mol
Kinetic Energy: 26.39075993001461 kJ/mol
Temperature: 132.25328533958603 K
Total Energy: -2899503.332952748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3686 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899528.3111515227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3111515227 kJ/mol
Kinetic Energy: 24.880786649882793 kJ/mol
Temperature: 124.68628357070922 K
Total Energy: -2899503.430364873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3688 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899529.637123223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.637123223 kJ/mol
Kinetic Energy: 26.070250898599625 kJ/mol
Temperature: 130.6471030053884 K
Total Energy: -2899503.5668723243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3690 / 10000 Time: 1.84 ps
Potential Energy QM region: -2899532.416688632 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.416688632 kJ/mol
Kinetic Energy: 28.806260846555233 kJ/mol
Temperature: 144.35820133292785 K
Total Energy: -2899503.6104277857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3692 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899532.934768597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.934768597 kJ/mol
Kinetic Energy: 29.620648056268692 kJ/mol
Temperature: 148.4393791507992 K
Total Energy: -2899503.314120541 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3694 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899529.894841003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.894841003 kJ/mol
Kinetic Energy: 25.897449418902397 kJ/mol
Temperature: 129.78113463380282 K
Total Energy: -2899503.9973915843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3696 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899526.7592786015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7592786015 kJ/mol
Kinetic Energy: 23.02406197786331 kJ/mol
Temperature: 115.38158986363771 K
Total Energy: -2899503.7352166236 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3698 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899527.9012628477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9012628477 kJ/mol
Kinetic Energy: 24.099415004253387 kJ/mol
Temperature: 120.77055823806509 K
Total Energy: -2899503.8018478435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3700 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899531.7304167007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7304167007 kJ/mol
Kinetic Energy: 27.897525250911713 kJ/mol
Temperature: 139.80421090796116 K
Total Energy: -2899503.83289145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3702 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899533.5786917107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5786917107 kJ/mol
Kinetic Energy: 30.095723688602448 kJ/mol
Temperature: 150.8201485309739 K
Total Energy: -2899503.482968022 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3704 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899531.757229363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.757229363 kJ/mol
Kinetic Energy: 27.943131878972054 kJ/mol
Temperature: 140.03276159806012 K
Total Energy: -2899503.814097484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3706 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899528.9526762436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9526762436 kJ/mol
Kinetic Energy: 25.545602276921272 kJ/mol
Temperature: 128.01790611792273 K
Total Energy: -2899503.4070739667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3708 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899528.2799484893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2799484893 kJ/mol
Kinetic Energy: 24.606010653078556 kJ/mol
Temperature: 123.30928539384013 K
Total Energy: -2899503.673937836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3710 / 10000 Time: 1.85 ps
Potential Energy QM region: -2899529.9565529977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9565529977 kJ/mol
Kinetic Energy: 25.81498796120286 kJ/mol
Temperature: 129.3678915622287 K
Total Energy: -2899504.1415650365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3712 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899530.8656437723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8656437723 kJ/mol
Kinetic Energy: 26.323710191994905 kJ/mol
Temperature: 131.91727576055987 K
Total Energy: -2899504.5419335803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3714 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899528.0841663266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0841663266 kJ/mol
Kinetic Energy: 22.933380473405123 kJ/mol
Temperature: 114.92715327613755 K
Total Energy: -2899505.150785853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3716 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899523.1069620713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1069620713 kJ/mol
Kinetic Energy: 17.719621509313583 kJ/mol
Temperature: 88.79919205795368 K
Total Energy: -2899505.387340562 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3718 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899520.862021596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.862021596 kJ/mol
Kinetic Energy: 15.301735397428274 kJ/mol
Temperature: 76.68232302038925 K
Total Energy: -2899505.5602861987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3720 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899523.3410618687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3410618687 kJ/mol
Kinetic Energy: 18.011632338166237 kJ/mol
Temperature: 90.26255997812397 K
Total Energy: -2899505.3294295305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3722 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899526.8799521686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8799521686 kJ/mol
Kinetic Energy: 21.509969860315323 kJ/mol
Temperature: 107.79394716659085 K
Total Energy: -2899505.3699823082 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3724 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899527.8651316506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8651316506 kJ/mol
Kinetic Energy: 22.282987669110298 kJ/mol
Temperature: 111.66780851466334 K
Total Energy: -2899505.5821439815 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3726 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899527.7057998986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7057998986 kJ/mol
Kinetic Energy: 22.253742903470993 kJ/mol
Temperature: 111.52125281315867 K
Total Energy: -2899505.452056995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3728 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899529.273807301 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.273807301 kJ/mol
Kinetic Energy: 24.235005885362625 kJ/mol
Temperature: 121.45005134612036 K
Total Energy: -2899505.038801416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3730 / 10000 Time: 1.86 ps
Potential Energy QM region: -2899533.3302659313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3302659313 kJ/mol
Kinetic Energy: 27.687656700611115 kJ/mol
Temperature: 138.75248654154217 K
Total Energy: -2899505.6426092307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3732 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899537.30690141 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.30690141 kJ/mol
Kinetic Energy: 30.922773972153664 kJ/mol
Temperature: 154.96478542020137 K
Total Energy: -2899506.384127438 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3734 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899537.3502643104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3502643104 kJ/mol
Kinetic Energy: 30.674475640058517 kJ/mol
Temperature: 153.7204760387737 K
Total Energy: -2899506.6757886703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3736 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899533.1624847194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1624847194 kJ/mol
Kinetic Energy: 26.38422691822052 kJ/mol
Temperature: 132.22054614316949 K
Total Energy: -2899506.778257801 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3738 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899529.163862452 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.163862452 kJ/mol
Kinetic Energy: 22.576174467802048 kJ/mol
Temperature: 113.13706962908392 K
Total Energy: -2899506.587687984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3740 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899528.2541284948 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2541284948 kJ/mol
Kinetic Energy: 22.1856427192688 kJ/mol
Temperature: 111.17997908262362 K
Total Energy: -2899506.0684857755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3742 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899527.806444404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.806444404 kJ/mol
Kinetic Energy: 21.644934326410294 kJ/mol
Temperature: 108.47030109093778 K
Total Energy: -2899506.161510078 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3744 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899525.105479525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.105479525 kJ/mol
Kinetic Energy: 18.78557313978672 kJ/mol
Temperature: 94.14104676456358 K
Total Energy: -2899506.319906385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3746 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899521.011386583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.011386583 kJ/mol
Kinetic Energy: 14.881159260869026 kJ/mol
Temperature: 74.57466958627458 K
Total Energy: -2899506.130227322 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3748 / 10000 Time: 1.87 ps
Potential Energy QM region: -2899518.9079153705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.9079153705 kJ/mol
Kinetic Energy: 12.573468282818794 kJ/mol
Temperature: 63.01002672623487 K
Total Energy: -2899506.3344470877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3750 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899520.72940977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.72940977 kJ/mol
Kinetic Energy: 14.154259279370308 kJ/mol
Temperature: 70.93192072563438 K
Total Energy: -2899506.5751504907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3752 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899525.3317368925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3317368925 kJ/mol
Kinetic Energy: 18.293664664030075 kJ/mol
Temperature: 91.67592214603319 K
Total Energy: -2899507.0380722284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3754 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899529.108743575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.108743575 kJ/mol
Kinetic Energy: 21.63329190015793 kJ/mol
Temperature: 108.41195683994681 K
Total Energy: -2899507.475451675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3756 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899529.651468215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.651468215 kJ/mol
Kinetic Energy: 21.990584135055542 kJ/mol
Temperature: 110.2024726120141 K
Total Energy: -2899507.66088408 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3758 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899529.0292932736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0292932736 kJ/mol
Kinetic Energy: 21.58908587694168 kJ/mol
Temperature: 108.19042506830966 K
Total Energy: -2899507.4402073966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3760 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899530.709138636 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.709138636 kJ/mol
Kinetic Energy: 23.48458695411682 kJ/mol
Temperature: 117.68944084072126 K
Total Energy: -2899507.224551682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3762 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899533.8135553906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8135553906 kJ/mol
Kinetic Energy: 25.84836769104004 kJ/mol
Temperature: 129.53516900882067 K
Total Energy: -2899507.9651876995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3764 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899534.4452845943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4452845943 kJ/mol
Kinetic Energy: 26.51850701868534 kJ/mol
Temperature: 132.89347047309772 K
Total Energy: -2899507.9267775756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3766 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899531.732482381 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.732482381 kJ/mol
Kinetic Energy: 23.492368027567863 kJ/mol
Temperature: 117.72843450858447 K
Total Energy: -2899508.2401143536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3768 / 10000 Time: 1.88 ps
Potential Energy QM region: -2899528.579184702 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.579184702 kJ/mol
Kinetic Energy: 20.785444259643555 kJ/mol
Temperature: 104.16309715486005 K
Total Energy: -2899507.7937404425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3770 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899528.5795773366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5795773366 kJ/mol
Kinetic Energy: 20.50904481112957 kJ/mol
Temperature: 102.7779632963064 K
Total Energy: -2899508.0705325254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3772 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899531.389959262 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.389959262 kJ/mol
Kinetic Energy: 22.9100179374218 kJ/mol
Temperature: 114.81007547520069 K
Total Energy: -2899508.479941325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3774 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899534.188835724 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.188835724 kJ/mol
Kinetic Energy: 25.11861027777195 kJ/mol
Temperature: 125.87810056283563 K
Total Energy: -2899509.070225446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3776 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899534.2485640943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2485640943 kJ/mol
Kinetic Energy: 25.87552596628666 kJ/mol
Temperature: 129.6712685806044 K
Total Energy: -2899508.373038128 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3778 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899532.637964441 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.637964441 kJ/mol
Kinetic Energy: 24.253223419189453 kJ/mol
Temperature: 121.54134575013798 K
Total Energy: -2899508.384741022 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3780 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899532.6795191825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6795191825 kJ/mol
Kinetic Energy: 23.85691497474909 kJ/mol
Temperature: 119.55530616946457 K
Total Energy: -2899508.822604208 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3782 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899535.0969257327 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0969257327 kJ/mol
Kinetic Energy: 26.432891882956028 kJ/mol
Temperature: 132.4644232230366 K
Total Energy: -2899508.6640338497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3784 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899536.894434802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.894434802 kJ/mol
Kinetic Energy: 28.020999416708946 kJ/mol
Temperature: 140.42298293743488 K
Total Energy: -2899508.873435385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3786 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899535.195214419 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.195214419 kJ/mol
Kinetic Energy: 26.123902931809425 kJ/mol
Temperature: 130.9159720215123 K
Total Energy: -2899509.0713114874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3788 / 10000 Time: 1.89 ps
Potential Energy QM region: -2899531.2223012624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2223012624 kJ/mol
Kinetic Energy: 23.10718436539173 kJ/mol
Temperature: 115.79814508467176 K
Total Energy: -2899508.115116897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3790 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899528.8026088066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8026088066 kJ/mol
Kinetic Energy: 21.282680600881577 kJ/mol
Temperature: 106.65492156209028 K
Total Energy: -2899507.5199282058 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3792 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899529.967828224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.967828224 kJ/mol
Kinetic Energy: 22.180417329072952 kJ/mol
Temperature: 111.15379283325396 K
Total Energy: -2899507.787410895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3794 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899532.858814761 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.858814761 kJ/mol
Kinetic Energy: 25.832488507032394 kJ/mol
Temperature: 129.45559288978916 K
Total Energy: -2899507.026326254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3796 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899533.975244065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.975244065 kJ/mol
Kinetic Energy: 27.535403445363045 kJ/mol
Temperature: 137.98949247605856 K
Total Energy: -2899506.4398406195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3798 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899532.283616407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.283616407 kJ/mol
Kinetic Energy: 25.939542919397354 kJ/mol
Temperature: 129.99207981865786 K
Total Energy: -2899506.3440734874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3800 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899531.292530033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.292530033 kJ/mol
Kinetic Energy: 25.391536578536034 kJ/mol
Temperature: 127.24582926891878 K
Total Energy: -2899505.9009934543 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3802 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899533.9797734222 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9797734222 kJ/mol
Kinetic Energy: 27.224806502461433 kJ/mol
Temperature: 136.4329830680649 K
Total Energy: -2899506.75496692 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3804 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899538.4420491024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4420491024 kJ/mol
Kinetic Energy: 30.8498050943017 kJ/mol
Temperature: 154.59911297086467 K
Total Energy: -2899507.592244008 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3806 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899539.6965064765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.6965064765 kJ/mol
Kinetic Energy: 32.01814331114292 kJ/mol
Temperature: 160.4540625052777 K
Total Energy: -2899507.6783631654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3808 / 10000 Time: 1.9 ps
Potential Energy QM region: -2899536.6382379564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6382379564 kJ/mol
Kinetic Energy: 28.518782451748848 kJ/mol
Temperature: 142.91754701762508 K
Total Energy: -2899508.1194555047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3810 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899533.328944324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.328944324 kJ/mol
Kinetic Energy: 24.864161163568497 kJ/mol
Temperature: 124.60296747101125 K
Total Energy: -2899508.4647831605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3812 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899533.294823181 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.294823181 kJ/mol
Kinetic Energy: 25.043032862246037 kJ/mol
Temperature: 125.49935582311295 K
Total Energy: -2899508.2517903186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3814 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899535.609529444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.609529444 kJ/mol
Kinetic Energy: 27.651420272886753 kJ/mol
Temperature: 138.5708931873445 K
Total Energy: -2899507.958109171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3816 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899536.404096968 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.404096968 kJ/mol
Kinetic Energy: 28.5326110124588 kJ/mol
Temperature: 142.986846749435 K
Total Energy: -2899507.8714859555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3818 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899533.585482559 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.585482559 kJ/mol
Kinetic Energy: 26.014731213450432 kJ/mol
Temperature: 130.36887453521655 K
Total Energy: -2899507.5707513457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3820 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899530.159967354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.159967354 kJ/mol
Kinetic Energy: 23.22900465875864 kJ/mol
Temperature: 116.40862898363984 K
Total Energy: -2899506.9309626953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3822 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899530.902097687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.902097687 kJ/mol
Kinetic Energy: 24.272433921694756 kJ/mol
Temperature: 121.63761626588244 K
Total Energy: -2899506.6296637654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3824 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899535.15857967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.15857967 kJ/mol
Kinetic Energy: 28.634558737277985 kJ/mol
Temperature: 143.4977422892371 K
Total Energy: -2899506.5240209326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3826 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899537.303544723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.303544723 kJ/mol
Kinetic Energy: 30.323594145476818 kJ/mol
Temperature: 151.96208671817985 K
Total Energy: -2899506.9799505775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3828 / 10000 Time: 1.91 ps
Potential Energy QM region: -2899535.3491554535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3491554535 kJ/mol
Kinetic Energy: 28.4550521671772 kJ/mol
Temperature: 142.5981723754178 K
Total Energy: -2899506.8941032863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3830 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899531.9052741104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9052741104 kJ/mol
Kinetic Energy: 25.08414649963379 kJ/mol
Temperature: 125.70539057282119 K
Total Energy: -2899506.8211276107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3832 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899530.784041555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.784041555 kJ/mol
Kinetic Energy: 23.610203374177217 kJ/mol
Temperature: 118.31894845208376 K
Total Energy: -2899507.173838181 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3834 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899532.6485236604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6485236604 kJ/mol
Kinetic Energy: 25.042433202266693 kJ/mol
Temperature: 125.49635071819876 K
Total Energy: -2899507.606090458 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3836 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899534.0982285086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0982285086 kJ/mol
Kinetic Energy: 26.15146352350712 kJ/mol
Temperature: 131.05408774108946 K
Total Energy: -2899507.946764985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3838 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899532.028656773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.028656773 kJ/mol
Kinetic Energy: 24.28629970550537 kJ/mol
Temperature: 121.7071025356081 K
Total Energy: -2899507.7423570673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3840 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899527.4558623866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4558623866 kJ/mol
Kinetic Energy: 19.622353467624635 kJ/mol
Temperature: 98.33444429300067 K
Total Energy: -2899507.833508919 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3842 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899525.1337345797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1337345797 kJ/mol
Kinetic Energy: 17.254998706281185 kJ/mol
Temperature: 86.47080544431788 K
Total Energy: -2899507.8787358734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3844 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899527.599446461 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.599446461 kJ/mol
Kinetic Energy: 20.10042516887188 kJ/mol
Temperature: 100.73022801751272 K
Total Energy: -2899507.499021292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3846 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899531.215592419 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.215592419 kJ/mol
Kinetic Energy: 23.85424619168043 kJ/mol
Temperature: 119.54193196843266 K
Total Energy: -2899507.361346227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3848 / 10000 Time: 1.92 ps
Potential Energy QM region: -2899531.8537079208 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8537079208 kJ/mol
Kinetic Energy: 24.493165336549282 kJ/mol
Temperature: 122.74377822823523 K
Total Energy: -2899507.360542584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3850 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899530.3206365397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3206365397 kJ/mol
Kinetic Energy: 22.3420729637146 kJ/mol
Temperature: 111.96390549509886 K
Total Energy: -2899507.978563576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3852 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899530.053519526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.053519526 kJ/mol
Kinetic Energy: 21.99548690021038 kJ/mol
Temperature: 110.22704207498884 K
Total Energy: -2899508.058032626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3854 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899532.7547634738 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7547634738 kJ/mol
Kinetic Energy: 25.000331684947014 kJ/mol
Temperature: 125.28536535824418 K
Total Energy: -2899507.754431789 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3856 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899536.473689538 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.473689538 kJ/mol
Kinetic Energy: 28.808860391378403 kJ/mol
Temperature: 144.37122855700792 K
Total Energy: -2899507.6648291466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3858 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899537.4102541795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4102541795 kJ/mol
Kinetic Energy: 29.44407469034195 kJ/mol
Temperature: 147.55450854422293 K
Total Energy: -2899507.966179489 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3860 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899534.3170533483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3170533483 kJ/mol
Kinetic Energy: 26.213370263576508 kJ/mol
Temperature: 131.36432396697128 K
Total Energy: -2899508.1036830847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3862 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899530.936510131 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.936510131 kJ/mol
Kinetic Energy: 22.848560571670532 kJ/mol
Temperature: 114.50209122046623 K
Total Energy: -2899508.0879495596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3864 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899531.3419060707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3419060707 kJ/mol
Kinetic Energy: 23.29110909253359 kJ/mol
Temperature: 116.71985592150267 K
Total Energy: -2899508.050796978 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3866 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899533.987410522 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.987410522 kJ/mol
Kinetic Energy: 25.44066135585308 kJ/mol
Temperature: 127.49201062970506 K
Total Energy: -2899508.546749166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3868 / 10000 Time: 1.93 ps
Potential Energy QM region: -2899534.5211224095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5211224095 kJ/mol
Kinetic Energy: 25.351223066449165 kJ/mol
Temperature: 127.04380422563833 K
Total Energy: -2899509.169899343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3870 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899532.558553074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.558553074 kJ/mol
Kinetic Energy: 22.916296653449535 kJ/mol
Temperature: 114.84154030700486 K
Total Energy: -2899509.6422564206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3872 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899531.382104597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.382104597 kJ/mol
Kinetic Energy: 21.911700546741486 kJ/mol
Temperature: 109.80715948948276 K
Total Energy: -2899509.4704040503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3874 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899533.054805005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.054805005 kJ/mol
Kinetic Energy: 23.927738413214684 kJ/mol
Temperature: 119.91022707515127 K
Total Energy: -2899509.1270665918 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3876 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899536.6968918554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6968918554 kJ/mol
Kinetic Energy: 27.39656636118889 kJ/mol
Temperature: 137.2937315143548 K
Total Energy: -2899509.3003254943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3878 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899538.982393823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.982393823 kJ/mol
Kinetic Energy: 29.85625548660755 kJ/mol
Temperature: 149.62009000548335 K
Total Energy: -2899509.1261383365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3880 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899537.952139069 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.952139069 kJ/mol
Kinetic Energy: 28.731181621551514 kJ/mol
Temperature: 143.98195319934536 K
Total Energy: -2899509.2209574473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3882 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899535.158904868 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.158904868 kJ/mol
Kinetic Energy: 26.216371312737465 kJ/mol
Temperature: 131.37936326906242 K
Total Energy: -2899508.9425335554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3884 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899533.905133032 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.905133032 kJ/mol
Kinetic Energy: 25.10838394984603 kJ/mol
Temperature: 125.82685287354022 K
Total Energy: -2899508.796749082 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3886 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899535.018378255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.018378255 kJ/mol
Kinetic Energy: 25.397255152463913 kJ/mol
Temperature: 127.27448703366011 K
Total Energy: -2899509.6211231025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3888 / 10000 Time: 1.94 ps
Potential Energy QM region: -2899535.7595326896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7595326896 kJ/mol
Kinetic Energy: 25.730531562119722 kJ/mol
Temperature: 128.9446511448888 K
Total Energy: -2899510.0290011275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3890 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899534.091138575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.091138575 kJ/mol
Kinetic Energy: 23.87167962640524 kJ/mol
Temperature: 119.62929697888418 K
Total Energy: -2899510.219458949 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3892 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899531.9423149466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9423149466 kJ/mol
Kinetic Energy: 21.87062457203865 kJ/mol
Temperature: 109.60131348060003 K
Total Energy: -2899510.0716903745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3894 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899532.1732303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1732303 kJ/mol
Kinetic Energy: 22.94433432817459 kJ/mol
Temperature: 114.98204685571756 K
Total Energy: -2899509.228895972 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3896 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899534.8699236033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8699236033 kJ/mol
Kinetic Energy: 25.283089339733124 kJ/mol
Temperature: 126.70236240188933 K
Total Energy: -2899509.5868342635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3898 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899537.5807673596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5807673596 kJ/mol
Kinetic Energy: 28.065768405795097 kJ/mol
Temperature: 140.64733592702962 K
Total Energy: -2899509.514998954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3900 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899537.932747448 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.932747448 kJ/mol
Kinetic Energy: 27.89312879741192 kJ/mol
Temperature: 139.78217874895049 K
Total Energy: -2899510.0396186505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3902 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899536.233497818 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.233497818 kJ/mol
Kinetic Energy: 26.832157619297504 kJ/mol
Temperature: 134.465282822939 K
Total Energy: -2899509.4013401987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3904 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899535.406165873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.406165873 kJ/mol
Kinetic Energy: 26.013992216438055 kJ/mol
Temperature: 130.3651711639229 K
Total Energy: -2899509.3921736567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3906 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899537.020644943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.020644943 kJ/mol
Kinetic Energy: 27.42234765738249 kJ/mol
Temperature: 137.42293056474054 K
Total Energy: -2899509.598297286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3908 / 10000 Time: 1.95 ps
Potential Energy QM region: -2899538.8039914058 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8039914058 kJ/mol
Kinetic Energy: 29.54717045277357 kJ/mol
Temperature: 148.07115730016363 K
Total Energy: -2899509.256820953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3910 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899538.2038616235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2038616235 kJ/mol
Kinetic Energy: 29.112748976796865 kJ/mol
Temperature: 145.89412005029465 K
Total Energy: -2899509.0911126467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3912 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899535.929409676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.929409676 kJ/mol
Kinetic Energy: 26.440514720976353 kJ/mol
Temperature: 132.5026239180705 K
Total Energy: -2899509.4888949553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3914 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899534.5584926885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5584926885 kJ/mol
Kinetic Energy: 24.818705335259438 kJ/mol
Temperature: 124.37517249096341 K
Total Energy: -2899509.739787353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3916 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899535.4772870406 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4772870406 kJ/mol
Kinetic Energy: 24.93749811500311 kJ/mol
Temperature: 124.97048446520688 K
Total Energy: -2899510.5397889256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3918 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899537.272287331 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.272287331 kJ/mol
Kinetic Energy: 26.16525688022375 kJ/mol
Temperature: 131.12321105343338 K
Total Energy: -2899511.107030451 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3920 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899537.3862972716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3862972716 kJ/mol
Kinetic Energy: 26.10878825932741 kJ/mol
Temperature: 130.84022713588263 K
Total Energy: -2899511.2775090123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3922 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899534.7745288876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7745288876 kJ/mol
Kinetic Energy: 24.358984233811498 kJ/mol
Temperature: 122.07135001038093 K
Total Energy: -2899510.415544654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3924 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899532.2163766352 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2163766352 kJ/mol
Kinetic Energy: 21.56919813156128 kJ/mol
Temperature: 108.09076065275171 K
Total Energy: -2899510.6471785037 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3926 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899532.360026977 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.360026977 kJ/mol
Kinetic Energy: 21.153368026018143 kJ/mol
Temperature: 106.00689123227927 K
Total Energy: -2899511.206658951 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3928 / 10000 Time: 1.96 ps
Potential Energy QM region: -2899533.7698271945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7698271945 kJ/mol
Kinetic Energy: 22.7404405772686 kJ/mol
Temperature: 113.96026428905262 K
Total Energy: -2899511.0293866172 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3930 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899533.574297075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.574297075 kJ/mol
Kinetic Energy: 22.100793540477753 kJ/mol
Temperature: 110.75477030943026 K
Total Energy: -2899511.4735035347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3932 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899531.2704121666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2704121666 kJ/mol
Kinetic Energy: 20.052027136087418 kJ/mol
Temperature: 100.48768862657845 K
Total Energy: -2899511.2183850305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3934 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899529.3829928827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3829928827 kJ/mol
Kinetic Energy: 18.13682061433792 kJ/mol
Temperature: 90.88992201141178 K
Total Energy: -2899511.2461722684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3936 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899530.179076861 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.179076861 kJ/mol
Kinetic Energy: 18.898154824972153 kJ/mol
Temperature: 94.70523278172736 K
Total Energy: -2899511.280922036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3938 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899533.111900285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.111900285 kJ/mol
Kinetic Energy: 22.37008735537529 kJ/mol
Temperature: 112.10429536427054 K
Total Energy: -2899510.7418129295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3940 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899535.81827414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.81827414 kJ/mol
Kinetic Energy: 25.038604512810707 kJ/mol
Temperature: 125.47716382246549 K
Total Energy: -2899510.779669627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3942 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899536.384619401 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.384619401 kJ/mol
Kinetic Energy: 25.293943986296654 kJ/mol
Temperature: 126.75675881461234 K
Total Energy: -2899511.0906754145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3944 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899535.7397113955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7397113955 kJ/mol
Kinetic Energy: 25.118290562182665 kJ/mol
Temperature: 125.87649835671616 K
Total Energy: -2899510.6214208333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3946 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899536.596385508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.596385508 kJ/mol
Kinetic Energy: 26.39604303613305 kJ/mol
Temperature: 132.27976082353626 K
Total Energy: -2899510.2003424717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3948 / 10000 Time: 1.97 ps
Potential Energy QM region: -2899538.9393011513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9393011513 kJ/mol
Kinetic Energy: 28.113234089687467 kJ/mol
Temperature: 140.88520299309 K
Total Energy: -2899510.8260670616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3950 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899539.8456252445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8456252445 kJ/mol
Kinetic Energy: 29.355802001431584 kJ/mol
Temperature: 147.11214337000612 K
Total Energy: -2899510.489823243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3952 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899537.633646298 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.633646298 kJ/mol
Kinetic Energy: 27.477115113288164 kJ/mol
Temperature: 137.69738935230197 K
Total Energy: -2899510.156531185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3954 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899534.347122044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.347122044 kJ/mol
Kinetic Energy: 24.4474566783756 kJ/mol
Temperature: 122.51471622971891 K
Total Energy: -2899509.8996653655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3956 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899532.3988374453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3988374453 kJ/mol
Kinetic Energy: 23.170918617397547 kJ/mol
Temperature: 116.11753960907285 K
Total Energy: -2899509.227918828 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3958 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899532.2138412343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2138412343 kJ/mol
Kinetic Energy: 23.15868531167507 kJ/mol
Temperature: 116.05623425535619 K
Total Energy: -2899509.0551559227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3960 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899532.527196467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.527196467 kJ/mol
Kinetic Energy: 23.83523528277874 kJ/mol
Temperature: 119.44666168571979 K
Total Energy: -2899508.691961184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3962 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899531.6764020696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6764020696 kJ/mol
Kinetic Energy: 22.805209293961525 kJ/mol
Temperature: 114.28484287612567 K
Total Energy: -2899508.8711927757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3964 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899530.2533838963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2533838963 kJ/mol
Kinetic Energy: 20.562306240200996 kJ/mol
Temperature: 103.04487485911314 K
Total Energy: -2899509.691077656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3966 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899530.6700692363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6700692363 kJ/mol
Kinetic Energy: 21.072057127952576 kJ/mol
Temperature: 105.59941401557158 K
Total Energy: -2899509.5980121084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3968 / 10000 Time: 1.98 ps
Potential Energy QM region: -2899534.0197110274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0197110274 kJ/mol
Kinetic Energy: 24.497812390327454 kJ/mol
Temperature: 122.76706623248151 K
Total Energy: -2899509.521898637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3970 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899537.824396953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.824396953 kJ/mol
Kinetic Energy: 27.665624260902405 kJ/mol
Temperature: 138.64207431607954 K
Total Energy: -2899510.158772692 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3972 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899539.2990382356 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.2990382356 kJ/mol
Kinetic Energy: 29.706996619701385 kJ/mol
Temperature: 148.8721018624078 K
Total Energy: -2899509.592041616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3974 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899538.8146435264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8146435264 kJ/mol
Kinetic Energy: 28.981267869472504 kJ/mol
Temperature: 145.23522244939772 K
Total Energy: -2899509.833375657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3976 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899538.439932927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.439932927 kJ/mol
Kinetic Energy: 29.24000906944275 kJ/mol
Temperature: 146.53186467718947 K
Total Energy: -2899509.1999238576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3978 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899539.328267785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.328267785 kJ/mol
Kinetic Energy: 30.29269242286682 kJ/mol
Temperature: 151.80722742846396 K
Total Energy: -2899509.035575362 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3980 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899540.791982672 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.791982672 kJ/mol
Kinetic Energy: 30.387197852134705 kJ/mol
Temperature: 152.2808270343961 K
Total Energy: -2899510.40478482 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3982 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899540.4949239003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4949239003 kJ/mol
Kinetic Energy: 30.529028296470642 kJ/mol
Temperature: 152.99158876593944 K
Total Energy: -2899509.965895604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3984 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899537.723572682 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.723572682 kJ/mol
Kinetic Energy: 27.32260638475418 kJ/mol
Temperature: 136.92309232499198 K
Total Energy: -2899510.4009662974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3986 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899534.6596210147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6596210147 kJ/mol
Kinetic Energy: 24.534390151500702 kJ/mol
Temperature: 122.95037012741889 K
Total Energy: -2899510.125230863 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3988 / 10000 Time: 1.99 ps
Potential Energy QM region: -2899534.1355412756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1355412756 kJ/mol
Kinetic Energy: 23.199769884347916 kJ/mol
Temperature: 116.26212335165981 K
Total Energy: -2899510.9357713913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3990 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899535.812460133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.812460133 kJ/mol
Kinetic Energy: 24.774234354496002 kJ/mol
Temperature: 124.15231292481849 K
Total Energy: -2899511.0382257784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3992 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899536.504267394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.504267394 kJ/mol
Kinetic Energy: 25.13683792948723 kJ/mol
Temperature: 125.96944567111458 K
Total Energy: -2899511.3674294646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3994 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899535.2982241046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2982241046 kJ/mol
Kinetic Energy: 24.079283192753792 kJ/mol
Temperature: 120.6696707222179 K
Total Energy: -2899511.218940912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3996 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899533.9609326674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9609326674 kJ/mol
Kinetic Energy: 22.808878161013126 kJ/mol
Temperature: 114.30322884615211 K
Total Energy: -2899511.1520545064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 3998 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899534.4803801384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4803801384 kJ/mol
Kinetic Energy: 23.23491160571575 kJ/mol
Temperature: 116.43823075120835 K
Total Energy: -2899511.2454685327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4000 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899536.7631868483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7631868483 kJ/mol
Kinetic Energy: 24.897133618593216 kJ/mol
Temperature: 124.76820392173472 K
Total Energy: -2899511.8660532297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4002 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899538.902765752 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.902765752 kJ/mol
Kinetic Energy: 26.531934022903442 kJ/mol
Temperature: 132.9607578655344 K
Total Energy: -2899512.370831729 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4004 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899538.826902651 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.826902651 kJ/mol
Kinetic Energy: 25.56235435605049 kJ/mol
Temperature: 128.10185661828663 K
Total Energy: -2899513.264548295 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4006 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899537.3844656567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3844656567 kJ/mol
Kinetic Energy: 23.887180268764496 kJ/mol
Temperature: 119.70697609393514 K
Total Energy: -2899513.497285388 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4008 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899543.450344309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.450344309 kJ/mol
Kinetic Energy: 47.67615235596895 kJ/mol
Temperature: 238.92179680117488 K
Total Energy: -2899495.7741919532 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4010 / 10000 Time: 2.0 ps
Potential Energy QM region: -2899539.920389282 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.920389282 kJ/mol
Kinetic Energy: 42.92077538371086 kJ/mol
Temperature: 215.09094731911534 K
Total Energy: -2899496.9996138983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 4012 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899534.3440079703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3440079703 kJ/mol
Kinetic Energy: 37.14406330883503 kJ/mol
Temperature: 186.14183208373748 K
Total Energy: -2899497.1999446615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4014 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899533.4550944013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4550944013 kJ/mol
Kinetic Energy: 37.04844918102026 kJ/mol
Temperature: 185.6626764034192 K
Total Energy: -2899496.4066452202 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4016 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899534.5623572497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5623572497 kJ/mol
Kinetic Energy: 38.26431307196617 kJ/mol
Temperature: 191.75579363573075 K
Total Energy: -2899496.2980441777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4018 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899531.994830669 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.994830669 kJ/mol
Kinetic Energy: 35.03353188186884 kJ/mol
Temperature: 175.5652243706996 K
Total Energy: -2899496.961298787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4020 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899525.774273192 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.774273192 kJ/mol
Kinetic Energy: 28.701604172587395 kJ/mol
Temperature: 143.83373030588407 K
Total Energy: -2899497.0726690195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4022 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899520.5857355203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5857355203 kJ/mol
Kinetic Energy: 23.044544275850058 kJ/mol
Temperature: 115.48423378928575 K
Total Energy: -2899497.5411912445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4024 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899520.0515676034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0515676034 kJ/mol
Kinetic Energy: 22.498139411211014 kJ/mol
Temperature: 112.74600879441326 K
Total Energy: -2899497.553428192 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4026 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899524.3206714764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3206714764 kJ/mol
Kinetic Energy: 27.76448018848896 kJ/mol
Temperature: 139.13747578361154 K
Total Energy: -2899496.556191288 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4028 / 10000 Time: 2.01 ps
Potential Energy QM region: -2899528.844647339 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.844647339 kJ/mol
Kinetic Energy: 32.38107642531395 kJ/mol
Temperature: 162.27284668712522 K
Total Energy: -2899496.4635709138 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4030 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899528.701799849 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.701799849 kJ/mol
Kinetic Energy: 31.39880681037903 kJ/mol
Temperature: 157.35035169232793 K
Total Energy: -2899497.3029930387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4032 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899525.787916454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.787916454 kJ/mol
Kinetic Energy: 28.85844035446644 kJ/mol
Temperature: 144.619691012155 K
Total Energy: -2899496.9294760996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4034 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899526.579307923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.579307923 kJ/mol
Kinetic Energy: 28.899845652282238 kJ/mol
Temperature: 144.82718737380299 K
Total Energy: -2899497.679462271 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4036 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899531.298873283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.298873283 kJ/mol
Kinetic Energy: 33.34930784627795 kJ/mol
Temperature: 167.12499140486295 K
Total Energy: -2899497.9495654367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4038 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899533.673310182 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.673310182 kJ/mol
Kinetic Energy: 37.05655384063721 kJ/mol
Temperature: 185.7032916742088 K
Total Energy: -2899496.6167563414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4040 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899530.6955950246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6955950246 kJ/mol
Kinetic Energy: 35.07118083536625 kJ/mol
Temperature: 175.7538963832841 K
Total Energy: -2899495.6244141893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4042 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899525.9127470874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9127470874 kJ/mol
Kinetic Energy: 30.21772575378418 kJ/mol
Temperature: 151.4315433517857 K
Total Energy: -2899495.6950213336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4044 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899524.288798329 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.288798329 kJ/mol
Kinetic Energy: 28.375226199626923 kJ/mol
Temperature: 142.19813666246628 K
Total Energy: -2899495.9135721293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4046 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899527.310952711 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.310952711 kJ/mol
Kinetic Energy: 30.984299674630165 kJ/mol
Temperature: 155.27311213405582 K
Total Energy: -2899496.3266530363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4048 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899531.771325285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.771325285 kJ/mol
Kinetic Energy: 34.87788964807987 kJ/mol
Temperature: 174.7852469539534 K
Total Energy: -2899496.893435637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4050 / 10000 Time: 2.02 ps
Potential Energy QM region: -2899532.0841105618 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0841105618 kJ/mol
Kinetic Energy: 34.77402946352959 kJ/mol
Temperature: 174.26476741266026 K
Total Energy: -2899497.310081098 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4052 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899527.852863441 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.852863441 kJ/mol
Kinetic Energy: 30.093298584222794 kJ/mol
Temperature: 150.80799548868367 K
Total Energy: -2899497.759564857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4054 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899525.911734541 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.911734541 kJ/mol
Kinetic Energy: 27.71421691775322 kJ/mol
Temperature: 138.88558903596413 K
Total Energy: -2899498.197517623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4056 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899529.502917064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.502917064 kJ/mol
Kinetic Energy: 30.991626381874084 kJ/mol
Temperature: 155.3098288146781 K
Total Energy: -2899498.511290682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4058 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899532.899890313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.899890313 kJ/mol
Kinetic Energy: 34.01819631457329 kJ/mol
Temperature: 170.4770243774797 K
Total Energy: -2899498.8816939984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4060 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899531.2808974455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2808974455 kJ/mol
Kinetic Energy: 33.05666330456734 kJ/mol
Temperature: 165.658447728949 K
Total Energy: -2899498.224234141 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4062 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899526.2891424554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2891424554 kJ/mol
Kinetic Energy: 28.392386317253113 kJ/mol
Temperature: 142.2841319857876 K
Total Energy: -2899497.896756138 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4064 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899523.0115701198 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0115701198 kJ/mol
Kinetic Energy: 24.654254287481308 kJ/mol
Temperature: 123.55105104073343 K
Total Energy: -2899498.3573158323 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4066 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899524.3303406877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3303406877 kJ/mol
Kinetic Energy: 25.996034920215607 kJ/mol
Temperature: 130.27518090113648 K
Total Energy: -2899498.3343057674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4068 / 10000 Time: 2.03 ps
Potential Energy QM region: -2899528.1347735864 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1347735864 kJ/mol
Kinetic Energy: 30.36026906967163 kJ/mol
Temperature: 152.14587753084334 K
Total Energy: -2899497.7745045167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4070 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899529.487572462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.487572462 kJ/mol
Kinetic Energy: 30.87357909977436 kJ/mol
Temperature: 154.71825278865614 K
Total Energy: -2899498.613993362 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4072 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899526.6548703033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6548703033 kJ/mol
Kinetic Energy: 28.278977692127228 kJ/mol
Temperature: 141.7158018847023 K
Total Energy: -2899498.375892611 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4074 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899524.666436258 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.666436258 kJ/mol
Kinetic Energy: 26.7747862059623 kJ/mol
Temperature: 134.1777746981909 K
Total Energy: -2899497.891650052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4076 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899528.5181595874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5181595874 kJ/mol
Kinetic Energy: 31.693620297592133 kJ/mol
Temperature: 158.8277647092229 K
Total Energy: -2899496.82453929 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4078 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899534.6039555892 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6039555892 kJ/mol
Kinetic Energy: 37.89485714305192 kJ/mol
Temperature: 189.90432135843847 K
Total Energy: -2899496.709098446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4080 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899536.319340738 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.319340738 kJ/mol
Kinetic Energy: 39.89288058876991 kJ/mol
Temperature: 199.91711241040034 K
Total Energy: -2899496.426460149 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4082 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899533.6482302845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6482302845 kJ/mol
Kinetic Energy: 35.98700129985809 kJ/mol
Temperature: 180.34339155248233 K
Total Energy: -2899497.6612289846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4084 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899530.784059752 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.784059752 kJ/mol
Kinetic Energy: 33.00357931852341 kJ/mol
Temperature: 165.3924253949257 K
Total Energy: -2899497.7804804333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4086 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899530.8889272744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8889272744 kJ/mol
Kinetic Energy: 33.88522797822952 kJ/mol
Temperature: 169.81067375422228 K
Total Energy: -2899497.003699296 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4088 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899533.0636930186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0636930186 kJ/mol
Kinetic Energy: 35.95389437675476 kJ/mol
Temperature: 180.17748123540497 K
Total Energy: -2899497.109798642 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4090 / 10000 Time: 2.04 ps
Potential Energy QM region: -2899533.690397479 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.690397479 kJ/mol
Kinetic Energy: 36.61189313232899 kJ/mol
Temperature: 183.4749420665756 K
Total Energy: -2899497.078504347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4092 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899529.8557691723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8557691723 kJ/mol
Kinetic Energy: 32.620176896452904 kJ/mol
Temperature: 163.47106238527968 K
Total Energy: -2899497.235592276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4094 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899524.732240388 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.732240388 kJ/mol
Kinetic Energy: 28.29844743013382 kJ/mol
Temperature: 141.81337151979054 K
Total Energy: -2899496.433792958 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4096 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899524.6408991655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6408991655 kJ/mol
Kinetic Energy: 27.883239306509495 kJ/mol
Temperature: 139.7326190672418 K
Total Energy: -2899496.757659859 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4098 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899528.704646934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.704646934 kJ/mol
Kinetic Energy: 31.689883023500443 kJ/mol
Temperature: 158.80903592770423 K
Total Energy: -2899497.0147639103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4100 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899530.7314736005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7314736005 kJ/mol
Kinetic Energy: 33.74889360368252 kJ/mol
Temperature: 169.12745474172038 K
Total Energy: -2899496.982579997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4102 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899528.72121763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.72121763 kJ/mol
Kinetic Energy: 31.972543835639954 kJ/mol
Temperature: 160.22554765913375 K
Total Energy: -2899496.7486737943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4104 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899525.767752214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.767752214 kJ/mol
Kinetic Energy: 28.952916592359543 kJ/mol
Temperature: 145.09314432994586 K
Total Energy: -2899496.8148356215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4106 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899525.1538285683 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1538285683 kJ/mol
Kinetic Energy: 29.035883367061615 kJ/mol
Temperature: 145.50891972093407 K
Total Energy: -2899496.117945201 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4108 / 10000 Time: 2.05 ps
Potential Energy QM region: -2899527.3946152953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3946152953 kJ/mol
Kinetic Energy: 30.988671481609344 kJ/mol
Temperature: 155.29502078077158 K
Total Energy: -2899496.4059438137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4110 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899529.789302889 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.789302889 kJ/mol
Kinetic Energy: 33.99601083993912 kJ/mol
Temperature: 170.36584524073 K
Total Energy: -2899495.793292049 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4112 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899527.7079485664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7079485664 kJ/mol
Kinetic Energy: 32.566920936107635 kJ/mol
Temperature: 163.20417822816356 K
Total Energy: -2899495.1410276303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4114 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899521.60933832 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.60933832 kJ/mol
Kinetic Energy: 27.157110959291458 kJ/mol
Temperature: 136.0937371346087 K
Total Energy: -2899494.4522273606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.7650576948299589 kJ/mol
Step: 4116 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899519.4022619827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4022619827 kJ/mol
Kinetic Energy: 24.366953492164612 kJ/mol
Temperature: 122.11128673830063 K
Total Energy: -2899495.0353084905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4118 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899523.3573714676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3573714676 kJ/mol
Kinetic Energy: 28.18202369660139 kJ/mol
Temperature: 141.22993166084004 K
Total Energy: -2899495.175347771 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4120 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899527.1626535496 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1626535496 kJ/mol
Kinetic Energy: 31.891768261790276 kJ/mol
Temperature: 159.82075313843256 K
Total Energy: -2899495.270885288 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4122 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899526.785788971 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.785788971 kJ/mol
Kinetic Energy: 32.10013760626316 kJ/mol
Temperature: 160.8649644625352 K
Total Energy: -2899494.6856513647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4124 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899524.3383540628 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3383540628 kJ/mol
Kinetic Energy: 29.9488315731287 kJ/mol
Temperature: 150.08402100325574 K
Total Energy: -2899494.3895224896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4126 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899523.9393727384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9393727384 kJ/mol
Kinetic Energy: 28.722625702619553 kJ/mol
Temperature: 143.9390765110328 K
Total Energy: -2899495.2167470357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4128 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899527.0869661127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0869661127 kJ/mol
Kinetic Energy: 31.44202696532011 kJ/mol
Temperature: 157.56694293483108 K
Total Energy: -2899495.6449391474 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4130 / 10000 Time: 2.06 ps
Potential Energy QM region: -2899531.5092286714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5092286714 kJ/mol
Kinetic Energy: 35.79847106616944 kJ/mol
Temperature: 179.39860091904524 K
Total Energy: -2899495.7107576053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4132 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899532.3399341353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3399341353 kJ/mol
Kinetic Energy: 35.83704416453838 kJ/mol
Temperature: 179.59190414330055 K
Total Energy: -2899496.502889971 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4134 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899528.378856026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.378856026 kJ/mol
Kinetic Energy: 32.08563348650932 kJ/mol
Temperature: 160.7922792691762 K
Total Energy: -2899496.2932225396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4136 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899524.3318158668 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3318158668 kJ/mol
Kinetic Energy: 28.211497627198696 kJ/mol
Temperature: 141.37763578772768 K
Total Energy: -2899496.1203182396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4138 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899524.949462527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.949462527 kJ/mol
Kinetic Energy: 29.036058217287064 kJ/mol
Temperature: 145.50979595628385 K
Total Energy: -2899495.9134043097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4140 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899527.1443396136 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1443396136 kJ/mol
Kinetic Energy: 30.963542252779007 kJ/mol
Temperature: 155.16908946694522 K
Total Energy: -2899496.180797361 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4142 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899526.6050754297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6050754297 kJ/mol
Kinetic Energy: 31.434454709291458 kJ/mol
Temperature: 157.5289957237664 K
Total Energy: -2899495.1706207204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4144 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899523.654504446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.654504446 kJ/mol
Kinetic Energy: 28.569639533758163 kJ/mol
Temperature: 143.17240956028598 K
Total Energy: -2899495.084864912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4146 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899521.295841363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.295841363 kJ/mol
Kinetic Energy: 26.94617411494255 kJ/mol
Temperature: 135.03665917481183 K
Total Energy: -2899494.349667248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4148 / 10000 Time: 2.07 ps
Potential Energy QM region: -2899522.0113787814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0113787814 kJ/mol
Kinetic Energy: 27.79662224650383 kJ/mol
Temperature: 139.29855082583524 K
Total Energy: -2899494.214756535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4150 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899526.031830465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.031830465 kJ/mol
Kinetic Energy: 31.89465630054474 kJ/mol
Temperature: 159.8352261060348 K
Total Energy: -2899494.1371741644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4152 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899529.3039570944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3039570944 kJ/mol
Kinetic Energy: 35.855106830596924 kJ/mol
Temperature: 179.6824224510177 K
Total Energy: -2899493.448850264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4154 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899527.6770916185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6770916185 kJ/mol
Kinetic Energy: 34.86723689734936 kJ/mol
Temperature: 174.73186231153497 K
Total Energy: -2899492.809854721 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4156 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899523.6823251545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6823251545 kJ/mol
Kinetic Energy: 30.581693544983864 kJ/mol
Temperature: 153.2555126604226 K
Total Energy: -2899493.1006316096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4158 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899523.638435046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.638435046 kJ/mol
Kinetic Energy: 30.992545515298843 kJ/mol
Temperature: 155.31443491224454 K
Total Energy: -2899492.645889531 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4160 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899526.363225428 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.363225428 kJ/mol
Kinetic Energy: 32.892783500254154 kJ/mol
Temperature: 164.83718897858702 K
Total Energy: -2899493.4704419277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4162 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899526.1766806566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1766806566 kJ/mol
Kinetic Energy: 31.60366652160883 kJ/mol
Temperature: 158.37697502245214 K
Total Energy: -2899494.573014135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4164 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899522.8874034197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8874034197 kJ/mol
Kinetic Energy: 28.852577567100525 kJ/mol
Temperature: 144.5903105436711 K
Total Energy: -2899494.0348258526 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4166 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899519.383220204 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.383220204 kJ/mol
Kinetic Energy: 26.255990743637085 kJ/mol
Temperature: 131.57791002988532 K
Total Energy: -2899493.1272294605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4168 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899518.5626924615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.5626924615 kJ/mol
Kinetic Energy: 25.188171333167702 kJ/mol
Temperature: 126.22669522748998 K
Total Energy: -2899493.3745211284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4170 / 10000 Time: 2.08 ps
Potential Energy QM region: -2899521.1429582955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1429582955 kJ/mol
Kinetic Energy: 27.7533575668931 kJ/mol
Temperature: 139.08173645471226 K
Total Energy: -2899493.3896007286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4172 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899524.860123859 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.860123859 kJ/mol
Kinetic Energy: 32.096897542476654 kJ/mol
Temperature: 160.84872737494803 K
Total Energy: -2899492.7632263163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4174 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899524.7517444957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7517444957 kJ/mol
Kinetic Energy: 32.53651908040047 kJ/mol
Temperature: 163.05182394551477 K
Total Energy: -2899492.2152254153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4176 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899521.210822817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.210822817 kJ/mol
Kinetic Energy: 28.546646550297737 kJ/mol
Temperature: 143.05718371569247 K
Total Energy: -2899492.6641762666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4178 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899520.911815155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.911815155 kJ/mol
Kinetic Energy: 28.663224145770073 kJ/mol
Temperature: 143.6413946303873 K
Total Energy: -2899492.248591009 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4180 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899524.9941777163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9941777163 kJ/mol
Kinetic Energy: 32.71241598576307 kJ/mol
Temperature: 163.9333045727101 K
Total Energy: -2899492.2817617306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4182 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899527.653652001 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.653652001 kJ/mol
Kinetic Energy: 34.76232553040609 kJ/mol
Temperature: 174.20611492932585 K
Total Energy: -2899492.8913264708 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4184 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899526.235499647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.235499647 kJ/mol
Kinetic Energy: 33.16951058804989 kJ/mol
Temperature: 166.22396475164152 K
Total Energy: -2899493.065989059 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4186 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899523.276598352 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.276598352 kJ/mol
Kinetic Energy: 29.354618564248085 kJ/mol
Temperature: 147.10621275429344 K
Total Energy: -2899493.9219797878 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4188 / 10000 Time: 2.09 ps
Potential Energy QM region: -2899521.813715245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.813715245 kJ/mol
Kinetic Energy: 27.72782814502716 kJ/mol
Temperature: 138.9537996342666 K
Total Energy: -2899494.0858871 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4190 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899523.5827793223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5827793223 kJ/mol
Kinetic Energy: 29.662709414958954 kJ/mol
Temperature: 148.6501632618815 K
Total Energy: -2899493.9200699073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4192 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899527.3933291226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3933291226 kJ/mol
Kinetic Energy: 33.19185435771942 kJ/mol
Temperature: 166.33593715992015 K
Total Energy: -2899494.201474765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4194 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899528.7078435873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7078435873 kJ/mol
Kinetic Energy: 35.32277123630047 kJ/mol
Temperature: 177.0147034677217 K
Total Energy: -2899493.385072351 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.6613509576526432 kJ/mol
Step: 4196 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899525.544215221 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.544215221 kJ/mol
Kinetic Energy: 32.49041539430618 kJ/mol
Temperature: 162.8207823245685 K
Total Energy: -2899493.0537998267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4198 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899522.7140249577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7140249577 kJ/mol
Kinetic Energy: 29.156509906053543 kJ/mol
Temperature: 146.11342130115125 K
Total Energy: -2899493.5575150517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4200 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899525.2321814876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2321814876 kJ/mol
Kinetic Energy: 31.54402904212475 kJ/mol
Temperature: 158.0781108513537 K
Total Energy: -2899493.6881524455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4202 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899528.610028814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.610028814 kJ/mol
Kinetic Energy: 34.9044723957777 kJ/mol
Temperature: 174.91846235683357 K
Total Energy: -2899493.7055564183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4204 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899527.8006986687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8006986687 kJ/mol
Kinetic Energy: 34.59096045792103 kJ/mol
Temperature: 173.34734489433228 K
Total Energy: -2899493.209738211 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4206 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899524.2103752643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2103752643 kJ/mol
Kinetic Energy: 31.30397242307663 kJ/mol
Temperature: 156.8751035631657 K
Total Energy: -2899492.906402841 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4208 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899521.661196877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.661196877 kJ/mol
Kinetic Energy: 28.38676142692566 kJ/mol
Temperature: 142.25594370218178 K
Total Energy: -2899493.27443545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4210 / 10000 Time: 2.1 ps
Potential Energy QM region: -2899522.495576084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.495576084 kJ/mol
Kinetic Energy: 29.157128006219864 kJ/mol
Temperature: 146.1165188162619 K
Total Energy: -2899493.338448078 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4212 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899525.6534740617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6534740617 kJ/mol
Kinetic Energy: 32.7710183262825 kJ/mol
Temperature: 164.2269813020971 K
Total Energy: -2899492.8824557355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4214 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899526.872476545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.872476545 kJ/mol
Kinetic Energy: 34.77822381258011 kJ/mol
Temperature: 174.28578675591766 K
Total Energy: -2899492.0942527326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4216 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899523.468181046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.468181046 kJ/mol
Kinetic Energy: 31.138317734003067 kJ/mol
Temperature: 156.04495024738455 K
Total Energy: -2899492.329863312 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4218 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899519.7701756656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7701756656 kJ/mol
Kinetic Energy: 27.67650119960308 kJ/mol
Temperature: 138.69658244246227 K
Total Energy: -2899492.093674466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4220 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899522.0316429716 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0316429716 kJ/mol
Kinetic Energy: 29.6763513982296 kJ/mol
Temperature: 148.7185279891904 K
Total Energy: -2899492.3552915733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4222 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899527.0609873454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0609873454 kJ/mol
Kinetic Energy: 34.5227415561676 kJ/mol
Temperature: 173.00547622881925 K
Total Energy: -2899492.5382457892 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4224 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899528.2132509253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2132509253 kJ/mol
Kinetic Energy: 34.603551000356674 kJ/mol
Temperature: 173.4104404855823 K
Total Energy: -2899493.609699925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4226 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899525.631262822 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.631262822 kJ/mol
Kinetic Energy: 32.145449727773666 kJ/mol
Temperature: 161.0920392777873 K
Total Energy: -2899493.4858130943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4228 / 10000 Time: 2.11 ps
Potential Energy QM region: -2899522.976180248 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.976180248 kJ/mol
Kinetic Energy: 29.628638371825218 kJ/mol
Temperature: 148.47942140369577 K
Total Energy: -2899493.347541876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4230 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899522.9590574694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9590574694 kJ/mol
Kinetic Energy: 29.736999332904816 kJ/mol
Temperature: 149.02245590301814 K
Total Energy: -2899493.2220581365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4232 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899525.601851387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.601851387 kJ/mol
Kinetic Energy: 31.73736223578453 kJ/mol
Temperature: 159.04697078924508 K
Total Energy: -2899493.864489151 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4234 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899528.063656589 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.063656589 kJ/mol
Kinetic Energy: 34.687309458851814 kJ/mol
Temperature: 173.83018327966394 K
Total Energy: -2899493.37634713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4236 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899525.9563051346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9563051346 kJ/mol
Kinetic Energy: 32.591654762625694 kJ/mol
Temperature: 163.32812804335293 K
Total Energy: -2899493.364650372 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4238 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899520.9045396657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9045396657 kJ/mol
Kinetic Energy: 26.77063912153244 kJ/mol
Temperature: 134.1569922144017 K
Total Energy: -2899494.133900544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4240 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899520.2571443995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2571443995 kJ/mol
Kinetic Energy: 25.698536656796932 kJ/mol
Temperature: 128.78431353603293 K
Total Energy: -2899494.5586077427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4242 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899524.7569865123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7569865123 kJ/mol
Kinetic Energy: 29.577212050557137 kJ/mol
Temperature: 148.22170620494177 K
Total Energy: -2899495.179774462 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4244 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899528.194627693 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.194627693 kJ/mol
Kinetic Energy: 32.774441078305244 kJ/mol
Temperature: 164.2441339040347 K
Total Energy: -2899495.4201866146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4246 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899527.7262994475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7262994475 kJ/mol
Kinetic Energy: 33.34245805442333 kJ/mol
Temperature: 167.09066471328347 K
Total Energy: -2899494.383841393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4248 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899526.108489025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.108489025 kJ/mol
Kinetic Energy: 30.933404847979546 kJ/mol
Temperature: 155.01806043985744 K
Total Energy: -2899495.175084177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4250 / 10000 Time: 2.12 ps
Potential Energy QM region: -2899526.419031045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.419031045 kJ/mol
Kinetic Energy: 31.861055582761765 kJ/mol
Temperature: 159.66684121191463 K
Total Energy: -2899494.557975462 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4252 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899529.5752615663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5752615663 kJ/mol
Kinetic Energy: 34.12979978322983 kJ/mol
Temperature: 171.03630821107382 K
Total Energy: -2899495.445461783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4254 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899532.973339348 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.973339348 kJ/mol
Kinetic Energy: 37.125550389289856 kJ/mol
Temperature: 186.04905739905354 K
Total Energy: -2899495.847788959 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4256 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899532.1709034666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1709034666 kJ/mol
Kinetic Energy: 36.049761325120926 kJ/mol
Temperature: 180.6579038875199 K
Total Energy: -2899496.1211421415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4258 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899526.254355463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.254355463 kJ/mol
Kinetic Energy: 29.997205801308155 kJ/mol
Temperature: 150.3264411010273 K
Total Energy: -2899496.257149662 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4260 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899521.24911294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.24911294 kJ/mol
Kinetic Energy: 24.867834717035294 kJ/mol
Temperature: 124.62137692629571 K
Total Energy: -2899496.381278223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4262 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899521.87876362 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.87876362 kJ/mol
Kinetic Energy: 25.949321925640106 kJ/mol
Temperature: 130.04108582327424 K
Total Energy: -2899495.929441694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4264 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899524.0142668905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0142668905 kJ/mol
Kinetic Energy: 28.371593855321407 kJ/mol
Temperature: 142.179933720635 K
Total Energy: -2899495.642673035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4266 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899522.877806241 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.877806241 kJ/mol
Kinetic Energy: 27.05743359029293 kJ/mol
Temperature: 135.5942191381955 K
Total Energy: -2899495.820372651 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4268 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899520.000859459 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.000859459 kJ/mol
Kinetic Energy: 23.84286230802536 kJ/mol
Temperature: 119.48488336440235 K
Total Energy: -2899496.157997151 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4270 / 10000 Time: 2.13 ps
Potential Energy QM region: -2899518.5983143602 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.5983143602 kJ/mol
Kinetic Energy: 22.299333587288857 kJ/mol
Temperature: 111.74972360110795 K
Total Energy: -2899496.298980773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4272 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899520.504582271 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.504582271 kJ/mol
Kinetic Energy: 24.302208349108696 kJ/mol
Temperature: 121.78682628692924 K
Total Energy: -2899496.202373922 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4274 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899525.507815709 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.507815709 kJ/mol
Kinetic Energy: 29.621317498385906 kJ/mol
Temperature: 148.4427339582993 K
Total Energy: -2899495.8864982105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4276 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899529.4120811545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4120811545 kJ/mol
Kinetic Energy: 33.45652576163411 kJ/mol
Temperature: 167.66229770414031 K
Total Energy: -2899495.955555393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4278 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899527.6922668978 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6922668978 kJ/mol
Kinetic Energy: 32.05156485363841 kJ/mol
Temperature: 160.6215494896566 K
Total Energy: -2899495.640702044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4280 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899523.2758946107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2758946107 kJ/mol
Kinetic Energy: 28.517506435513496 kJ/mol
Temperature: 142.9111524560543 K
Total Energy: -2899494.758388175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 1.0379778493620224 kJ/mol
Step: 4282 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899523.170345843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.170345843 kJ/mol
Kinetic Energy: 28.419509679079056 kJ/mol
Temperature: 142.42005659426604 K
Total Energy: -2899494.7508361638 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4284 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899526.336653198 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.336653198 kJ/mol
Kinetic Energy: 31.01748116314411 kJ/mol
Temperature: 155.43939612436398 K
Total Energy: -2899495.319172035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4286 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899527.081054946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.081054946 kJ/mol
Kinetic Energy: 31.90589289367199 kJ/mol
Temperature: 159.89153658595444 K
Total Energy: -2899495.1751620523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4288 / 10000 Time: 2.14 ps
Potential Energy QM region: -2899524.4910939075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4910939075 kJ/mol
Kinetic Energy: 29.442440409213305 kJ/mol
Temperature: 147.54631859255028 K
Total Energy: -2899495.0486534983 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4290 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899521.8577986876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8577986876 kJ/mol
Kinetic Energy: 26.995913490653038 kJ/mol
Temperature: 135.28592050210582 K
Total Energy: -2899494.861885197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4292 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899522.009221425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.009221425 kJ/mol
Kinetic Energy: 27.130434170365334 kJ/mol
Temperature: 135.96005045839524 K
Total Energy: -2899494.8787872544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4294 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899525.459349376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.459349376 kJ/mol
Kinetic Energy: 30.578219033777714 kJ/mol
Temperature: 153.23810067519818 K
Total Energy: -2899494.8811303424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4296 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899529.1684132824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1684132824 kJ/mol
Kinetic Energy: 33.36602792143822 kJ/mol
Temperature: 167.20878152219697 K
Total Energy: -2899495.802385361 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4298 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899528.719117247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.719117247 kJ/mol
Kinetic Energy: 32.88660684786737 kJ/mol
Temperature: 164.80623562321873 K
Total Energy: -2899495.832510399 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4300 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899524.3582257326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3582257326 kJ/mol
Kinetic Energy: 28.635661446489394 kJ/mol
Temperature: 143.50326834897808 K
Total Energy: -2899495.722564286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4302 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899522.4045117507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4045117507 kJ/mol
Kinetic Energy: 26.886252775788307 kJ/mol
Temperature: 134.73637248408707 K
Total Energy: -2899495.518258975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4304 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899524.190060166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.190060166 kJ/mol
Kinetic Energy: 28.623100966215134 kJ/mol
Temperature: 143.4403234096842 K
Total Energy: -2899495.5669592 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4306 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899525.1630240586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1630240586 kJ/mol
Kinetic Energy: 28.853079475462437 kJ/mol
Temperature: 144.5928257812004 K
Total Energy: -2899496.309944583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4308 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899523.063333007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.063333007 kJ/mol
Kinetic Energy: 26.804463610053062 kJ/mol
Temperature: 134.32649850158882 K
Total Energy: -2899496.258869397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4310 / 10000 Time: 2.15 ps
Potential Energy QM region: -2899519.814505168 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.814505168 kJ/mol
Kinetic Energy: 24.681489035487175 kJ/mol
Temperature: 123.68753384413597 K
Total Energy: -2899495.1330161323 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4312 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899518.4694163348 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4694163348 kJ/mol
Kinetic Energy: 23.175463624298573 kJ/mol
Temperature: 116.1403162208925 K
Total Energy: -2899495.2939527105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4314 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899521.1160600767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1160600767 kJ/mol
Kinetic Energy: 25.145025104284286 kJ/mol
Temperature: 126.01047445419745 K
Total Energy: -2899495.9710349725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4316 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899526.3221639935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3221639935 kJ/mol
Kinetic Energy: 29.66736799478531 kJ/mol
Temperature: 148.67350902716774 K
Total Energy: -2899496.6547959987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4318 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899529.2767262184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2767262184 kJ/mol
Kinetic Energy: 32.634071707725525 kJ/mol
Temperature: 163.5406941217227 K
Total Energy: -2899496.6426545107 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4320 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899527.07691524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.07691524 kJ/mol
Kinetic Energy: 30.57033333182335 kJ/mol
Temperature: 153.19858267748083 K
Total Energy: -2899496.506581908 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4322 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899524.4147941396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4147941396 kJ/mol
Kinetic Energy: 27.93414558470249 kJ/mol
Temperature: 139.98772814910566 K
Total Energy: -2899496.480648555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4324 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899526.45529692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.45529692 kJ/mol
Kinetic Energy: 29.52961764112115 kJ/mol
Temperature: 147.98319405036952 K
Total Energy: -2899496.925679279 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4326 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899529.3707218277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3707218277 kJ/mol
Kinetic Energy: 32.73947726748884 kJ/mol
Temperature: 164.0689180761948 K
Total Energy: -2899496.6312445602 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4328 / 10000 Time: 2.16 ps
Potential Energy QM region: -2899528.5310322633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5310322633 kJ/mol
Kinetic Energy: 32.90579092502594 kJ/mol
Temperature: 164.90237371235133 K
Total Energy: -2899495.6252413383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4330 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899524.486826723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.486826723 kJ/mol
Kinetic Energy: 28.40144917368889 kJ/mol
Temperature: 142.32954911441033 K
Total Energy: -2899496.0853775493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4332 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899520.747824142 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.747824142 kJ/mol
Kinetic Energy: 25.648238956928253 kJ/mol
Temperature: 128.53225425201467 K
Total Energy: -2899495.0995851853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4334 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899520.911233288 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.911233288 kJ/mol
Kinetic Energy: 25.759365618228912 kJ/mol
Temperature: 129.08914863795906 K
Total Energy: -2899495.1518676695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4336 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899525.3191066533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3191066533 kJ/mol
Kinetic Energy: 29.8066142834723 kJ/mol
Temperature: 149.37132065514038 K
Total Energy: -2899495.51249237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4338 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899529.2347365012 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2347365012 kJ/mol
Kinetic Energy: 32.82115666940808 kJ/mol
Temperature: 164.47824199399935 K
Total Energy: -2899496.413579832 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4340 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899528.453953106 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.453953106 kJ/mol
Kinetic Energy: 30.743968904018402 kJ/mol
Temperature: 154.0687309769429 K
Total Energy: -2899497.709984202 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4342 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899525.4882633328 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4882633328 kJ/mol
Kinetic Energy: 27.99981614947319 kJ/mol
Temperature: 140.3168262108539 K
Total Energy: -2899497.4884471833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4344 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899526.766141326 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.766141326 kJ/mol
Kinetic Energy: 28.929801434278488 kJ/mol
Temperature: 144.97730622579613 K
Total Energy: -2899497.836339892 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4346 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899531.198182298 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.198182298 kJ/mol
Kinetic Energy: 32.898372396826744 kJ/mol
Temperature: 164.86519688495682 K
Total Energy: -2899498.299809901 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4348 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899532.957828443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.957828443 kJ/mol
Kinetic Energy: 35.16824261844158 kJ/mol
Temperature: 176.24030676808061 K
Total Energy: -2899497.7895858246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4350 / 10000 Time: 2.17 ps
Potential Energy QM region: -2899530.1755103157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1755103157 kJ/mol
Kinetic Energy: 32.438479512929916 kJ/mol
Temperature: 162.56051354272088 K
Total Energy: -2899497.7370308028 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4352 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899525.2229753914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2229753914 kJ/mol
Kinetic Energy: 27.198298409581184 kJ/mol
Temperature: 136.30014178646496 K
Total Energy: -2899498.024676982 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 1.601802883131085 kJ/mol
Step: 4354 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899522.3645456717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3645456717 kJ/mol
Kinetic Energy: 24.95231381058693 kJ/mol
Temperature: 125.0447310735178 K
Total Energy: -2899497.412231861 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4356 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899523.6798644643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6798644643 kJ/mol
Kinetic Energy: 25.370276525616646 kJ/mol
Temperature: 127.13928774254596 K
Total Energy: -2899498.3095879387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4358 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899526.602592557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.602592557 kJ/mol
Kinetic Energy: 28.639968330040574 kJ/mol
Temperature: 143.52485164179456 K
Total Energy: -2899497.962624227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4360 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899525.988231026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.988231026 kJ/mol
Kinetic Energy: 28.990465592592955 kJ/mol
Temperature: 145.28131544192803 K
Total Energy: -2899496.9977654335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4362 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899522.012919629 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.012919629 kJ/mol
Kinetic Energy: 24.867261730134487 kJ/mol
Temperature: 124.61850548946369 K
Total Energy: -2899497.145657899 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4364 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899520.758844779 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.758844779 kJ/mol
Kinetic Energy: 23.21266644448042 kJ/mol
Temperature: 116.32675250412174 K
Total Energy: -2899497.5461783344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4366 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899524.4008097374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4008097374 kJ/mol
Kinetic Energy: 26.641176383942366 kJ/mol
Temperature: 133.50820936689183 K
Total Energy: -2899497.7596333534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4368 / 10000 Time: 2.18 ps
Potential Energy QM region: -2899528.393239096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.393239096 kJ/mol
Kinetic Energy: 30.36352850496769 kJ/mol
Temperature: 152.1622116958086 K
Total Energy: -2899498.029710591 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4370 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899528.689993111 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.689993111 kJ/mol
Kinetic Energy: 31.365333646535873 kJ/mol
Temperature: 157.18260601540513 K
Total Energy: -2899497.3246594644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4372 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899525.5249932627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5249932627 kJ/mol
Kinetic Energy: 28.513354808092117 kJ/mol
Temperature: 142.8903472057531 K
Total Energy: -2899497.0116384546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4374 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899522.493893501 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.493893501 kJ/mol
Kinetic Energy: 26.17321839928627 kJ/mol
Temperature: 131.16310899707366 K
Total Energy: -2899496.3206751016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4376 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899523.1225650776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1225650776 kJ/mol
Kinetic Energy: 26.33578185737133 kJ/mol
Temperature: 131.97777107823114 K
Total Energy: -2899496.7867832202 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4378 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899543.450344309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.450344309 kJ/mol
Kinetic Energy: 46.64186027646065 kJ/mol
Temperature: 233.73859912598726 K
Total Energy: -2899496.8084840328 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4380 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899541.8112531705 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.8112531705 kJ/mol
Kinetic Energy: 40.90601113438606 kJ/mol
Temperature: 204.9942622723577 K
Total Energy: -2899500.905242036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4382 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899537.6654861136 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6654861136 kJ/mol
Kinetic Energy: 37.46736437082291 kJ/mol
Temperature: 187.7620062551165 K
Total Energy: -2899500.198121743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4384 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899534.178133467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.178133467 kJ/mol
Kinetic Energy: 34.082234889268875 kJ/mol
Temperature: 170.7979439688221 K
Total Energy: -2899500.095898578 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4386 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899531.9926263588 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9926263588 kJ/mol
Kinetic Energy: 31.335131354629993 kJ/mol
Temperature: 157.03125181643813 K
Total Energy: -2899500.657495004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4388 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899529.811687599 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.811687599 kJ/mol
Kinetic Energy: 28.721846364438534 kJ/mol
Temperature: 143.93517097609922 K
Total Energy: -2899501.0898412345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4390 / 10000 Time: 2.19 ps
Potential Energy QM region: -2899526.7192914076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7192914076 kJ/mol
Kinetic Energy: 25.22843137383461 kJ/mol
Temperature: 126.4284523068702 K
Total Energy: -2899501.490860034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4392 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899522.9490759647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9490759647 kJ/mol
Kinetic Energy: 22.15035217255354 kJ/mol
Temperature: 111.00312586744904 K
Total Energy: -2899500.798723792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4394 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899521.0851612417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0851612417 kJ/mol
Kinetic Energy: 20.791992098093033 kJ/mol
Temperature: 104.19591065280831 K
Total Energy: -2899500.2931691436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4396 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899522.6252507004 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6252507004 kJ/mol
Kinetic Energy: 21.879772126674652 kJ/mol
Temperature: 109.64715506138977 K
Total Energy: -2899500.7454785737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4398 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899525.8774134624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8774134624 kJ/mol
Kinetic Energy: 24.813787505030632 kJ/mol
Temperature: 124.35052753165846 K
Total Energy: -2899501.0636259574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4400 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899527.947954419 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.947954419 kJ/mol
Kinetic Energy: 26.7281034886837 kJ/mol
Temperature: 133.94383135040377 K
Total Energy: -2899501.2198509304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4402 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899528.505722789 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.505722789 kJ/mol
Kinetic Energy: 27.541221886873245 kJ/mol
Temperature: 138.0186507120215 K
Total Energy: -2899500.964500902 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4404 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899529.165420535 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.165420535 kJ/mol
Kinetic Energy: 27.617114037275314 kJ/mol
Temperature: 138.39897269777623 K
Total Energy: -2899501.5483064977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4406 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899531.097313604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.097313604 kJ/mol
Kinetic Energy: 29.27937325835228 kJ/mol
Temperature: 146.72913233154347 K
Total Energy: -2899501.8179403455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4408 / 10000 Time: 2.2 ps
Potential Energy QM region: -2899533.2590201204 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2590201204 kJ/mol
Kinetic Energy: 30.751988366246223 kJ/mol
Temperature: 154.1089192939561 K
Total Energy: -2899502.507031754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4410 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899533.7807581513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7807581513 kJ/mol
Kinetic Energy: 31.03942546248436 kJ/mol
Temperature: 155.54936664775622 K
Total Energy: -2899502.741332689 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4412 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899532.317077509 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.317077509 kJ/mol
Kinetic Energy: 29.528709411621094 kJ/mol
Temperature: 147.97864259616574 K
Total Energy: -2899502.7883680975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4414 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899530.446058013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.446058013 kJ/mol
Kinetic Energy: 27.39660942554474 kJ/mol
Temperature: 137.2939473248338 K
Total Energy: -2899503.0494485875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.57714359948484 kJ/mol
Step: 4416 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899529.943403833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.943403833 kJ/mol
Kinetic Energy: 26.517456088215113 kJ/mol
Temperature: 132.88820389465437 K
Total Energy: -2899503.425947745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4418 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899530.296512906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.296512906 kJ/mol
Kinetic Energy: 26.15238367021084 kJ/mol
Temperature: 131.0586989165495 K
Total Energy: -2899504.1441292358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4420 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899529.6769603337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6769603337 kJ/mol
Kinetic Energy: 25.72761856764555 kJ/mol
Temperature: 128.93005311548734 K
Total Energy: -2899503.949341766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4422 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899527.6237878497 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6237878497 kJ/mol
Kinetic Energy: 23.471398774534464 kJ/mol
Temperature: 117.62335028167557 K
Total Energy: -2899504.152389075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4424 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899525.9104273207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9104273207 kJ/mol
Kinetic Energy: 22.253518000245094 kJ/mol
Temperature: 111.52012574479886 K
Total Energy: -2899503.6569093205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4426 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899525.9575532344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9575532344 kJ/mol
Kinetic Energy: 22.402188330888748 kJ/mol
Temperature: 112.26516452777773 K
Total Energy: -2899503.5553649035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4428 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899527.048901571 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.048901571 kJ/mol
Kinetic Energy: 24.049368798732758 kJ/mol
Temperature: 120.51975927977682 K
Total Energy: -2899502.999532772 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4430 / 10000 Time: 2.21 ps
Potential Energy QM region: -2899528.065892498 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.065892498 kJ/mol
Kinetic Energy: 25.074752300977707 kJ/mol
Temperature: 125.65831297298342 K
Total Energy: -2899502.991140197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4432 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899528.4593678126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4593678126 kJ/mol
Kinetic Energy: 25.759822607040405 kJ/mol
Temperature: 129.0914387679835 K
Total Energy: -2899502.6995452056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4434 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899528.8177561336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8177561336 kJ/mol
Kinetic Energy: 25.991736829280853 kJ/mol
Temperature: 130.25364167118187 K
Total Energy: -2899502.8260193043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4436 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899530.2667594445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2667594445 kJ/mol
Kinetic Energy: 26.963935881853104 kJ/mol
Temperature: 135.12566957214736 K
Total Energy: -2899503.3028235626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4438 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899532.8219457828 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8219457828 kJ/mol
Kinetic Energy: 29.5099026709795 kJ/mol
Temperature: 147.88439547168065 K
Total Energy: -2899503.312043112 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4440 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899534.7645253562 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7645253562 kJ/mol
Kinetic Energy: 31.228809259831905 kJ/mol
Temperature: 156.4984347858364 K
Total Energy: -2899503.5357160964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4442 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899534.645845133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.645845133 kJ/mol
Kinetic Energy: 31.492916390299797 kJ/mol
Temperature: 157.82196755937596 K
Total Energy: -2899503.1529287426 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4444 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899533.168993647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.168993647 kJ/mol
Kinetic Energy: 29.22869201004505 kJ/mol
Temperature: 146.47515095277618 K
Total Energy: -2899503.940301637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4446 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899531.776910578 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.776910578 kJ/mol
Kinetic Energy: 28.073940560221672 kJ/mol
Temperature: 140.688289437807 K
Total Energy: -2899503.7029700177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4448 / 10000 Time: 2.22 ps
Potential Energy QM region: -2899530.492627654 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.492627654 kJ/mol
Kinetic Energy: 27.47375725209713 kJ/mol
Temperature: 137.6805619409123 K
Total Energy: -2899503.018870402 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4450 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899528.7678893073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7678893073 kJ/mol
Kinetic Energy: 25.135297872126102 kJ/mol
Temperature: 125.96172790754278 K
Total Energy: -2899503.632591435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4452 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899526.7154443567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7154443567 kJ/mol
Kinetic Energy: 22.961933381855488 kJ/mol
Temperature: 115.07024184041441 K
Total Energy: -2899503.753510975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4454 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899524.6234574346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6234574346 kJ/mol
Kinetic Energy: 20.709058076143265 kJ/mol
Temperature: 103.78029939726399 K
Total Energy: -2899503.9143993584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4456 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899523.267715868 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.267715868 kJ/mol
Kinetic Energy: 19.87407099455595 kJ/mol
Temperature: 99.59588845006569 K
Total Energy: -2899503.3936448735 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4458 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899523.3052451625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3052451625 kJ/mol
Kinetic Energy: 20.409424871206284 kJ/mol
Temperature: 102.27873309698188 K
Total Energy: -2899502.8958202912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4460 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899524.4843601137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4843601137 kJ/mol
Kinetic Energy: 21.79828642308712 kJ/mol
Temperature: 109.23880183335702 K
Total Energy: -2899502.6860736907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4462 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899525.608357251 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.608357251 kJ/mol
Kinetic Energy: 22.5194154381752 kJ/mol
Temperature: 112.85263037228556 K
Total Energy: -2899503.088941813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4464 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899526.1980018117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1980018117 kJ/mol
Kinetic Energy: 23.348845794796944 kJ/mol
Temperature: 117.00919463623661 K
Total Energy: -2899502.849156017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4466 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899526.9219845696 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9219845696 kJ/mol
Kinetic Energy: 23.251896992325783 kJ/mol
Temperature: 116.52335043657916 K
Total Energy: -2899503.6700875773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4468 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899527.705617087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.705617087 kJ/mol
Kinetic Energy: 24.171298429369926 kJ/mol
Temperature: 121.1307911058694 K
Total Energy: -2899503.5343186576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4470 / 10000 Time: 2.23 ps
Potential Energy QM region: -2899528.1029932764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1029932764 kJ/mol
Kinetic Energy: 23.82307094335556 kJ/mol
Temperature: 119.38570194613791 K
Total Energy: -2899504.279922333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4472 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899527.9655628013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9655628013 kJ/mol
Kinetic Energy: 23.324510045349598 kJ/mol
Temperature: 116.88723972382986 K
Total Energy: -2899504.641052756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4474 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899527.224570447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.224570447 kJ/mol
Kinetic Energy: 23.371433049440384 kJ/mol
Temperature: 117.12238723248312 K
Total Energy: -2899503.8531373977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4476 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899526.1756124436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1756124436 kJ/mol
Kinetic Energy: 23.36731519550085 kJ/mol
Temperature: 117.10175123285688 K
Total Energy: -2899502.808297248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4478 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899525.6036099577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6036099577 kJ/mol
Kinetic Energy: 22.972509250044823 kJ/mol
Temperature: 115.12324119765411 K
Total Energy: -2899502.6311007077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4480 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899525.604918498 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.604918498 kJ/mol
Kinetic Energy: 22.533597618341446 kJ/mol
Temperature: 112.92370221429533 K
Total Energy: -2899503.0713208797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4482 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899525.720771425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.720771425 kJ/mol
Kinetic Energy: 22.13147947192192 kJ/mol
Temperature: 110.9085481944915 K
Total Energy: -2899503.589291953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4484 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899525.3128283634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3128283634 kJ/mol
Kinetic Energy: 21.99753249436617 kJ/mol
Temperature: 110.2372932594296 K
Total Energy: -2899503.315295869 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.7711190258716271 kJ/mol
Step: 4486 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899524.7201841585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7201841585 kJ/mol
Kinetic Energy: 21.511567536741495 kJ/mol
Temperature: 107.80195367935636 K
Total Energy: -2899503.208616622 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4488 / 10000 Time: 2.24 ps
Potential Energy QM region: -2899524.9316645926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9316645926 kJ/mol
Kinetic Energy: 21.949075873941183 kJ/mol
Temperature: 109.99446026543275 K
Total Energy: -2899502.9825887186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4490 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899526.1357269916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1357269916 kJ/mol
Kinetic Energy: 23.237364657223225 kJ/mol
Temperature: 116.45052384628522 K
Total Energy: -2899502.8983623344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4492 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899527.910134148 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.910134148 kJ/mol
Kinetic Energy: 25.56553040072322 kJ/mol
Temperature: 128.11777288380787 K
Total Energy: -2899502.344603747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4494 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899529.1632722598 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1632722598 kJ/mol
Kinetic Energy: 26.732107430696487 kJ/mol
Temperature: 133.96389649770927 K
Total Energy: -2899502.431164829 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4496 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899529.499281689 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.499281689 kJ/mol
Kinetic Energy: 26.61738597601652 kJ/mol
Temperature: 133.38898735069733 K
Total Energy: -2899502.881895713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4498 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899529.529483537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.529483537 kJ/mol
Kinetic Energy: 26.792481184005737 kJ/mol
Temperature: 134.2664503932623 K
Total Energy: -2899502.737002353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4500 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899530.2579958043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2579958043 kJ/mol
Kinetic Energy: 26.433233574032784 kJ/mol
Temperature: 132.46613555597403 K
Total Energy: -2899503.8247622303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4502 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899531.488358167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.488358167 kJ/mol
Kinetic Energy: 27.872037395834923 kJ/mol
Temperature: 139.67648239316645 K
Total Energy: -2899503.616320771 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4504 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899531.693679785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.693679785 kJ/mol
Kinetic Energy: 27.73345047235489 kJ/mol
Temperature: 138.98197507378853 K
Total Energy: -2899503.9602293125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4506 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899530.131642964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.131642964 kJ/mol
Kinetic Energy: 26.909504801034927 kJ/mol
Temperature: 134.85289647725057 K
Total Energy: -2899503.222138163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4508 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899528.0783545123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0783545123 kJ/mol
Kinetic Energy: 24.80240061879158 kJ/mol
Temperature: 124.29346388063453 K
Total Energy: -2899503.2759538935 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4510 / 10000 Time: 2.25 ps
Potential Energy QM region: -2899526.608096412 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.608096412 kJ/mol
Kinetic Energy: 23.675199165940285 kJ/mol
Temperature: 118.64466499138422 K
Total Energy: -2899502.932897246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4512 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899525.836712381 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.836712381 kJ/mol
Kinetic Energy: 22.9282456189394 kJ/mol
Temperature: 114.90142073282946 K
Total Energy: -2899502.908466762 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4514 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899524.9508873746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9508873746 kJ/mol
Kinetic Energy: 21.796171605587006 kJ/mol
Temperature: 109.22820374663934 K
Total Energy: -2899503.154715769 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4516 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899523.509264403 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.509264403 kJ/mol
Kinetic Energy: 20.979992672801018 kJ/mol
Temperature: 105.13804698070477 K
Total Energy: -2899502.52927173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4518 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899522.065701146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.065701146 kJ/mol
Kinetic Energy: 20.390645757317543 kJ/mol
Temperature: 102.18462441977294 K
Total Energy: -2899501.675055389 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4520 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899521.88907651 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.88907651 kJ/mol
Kinetic Energy: 19.91542062163353 kJ/mol
Temperature: 99.80310582626397 K
Total Energy: -2899501.9736558883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4522 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899523.1170320082 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1170320082 kJ/mol
Kinetic Energy: 21.476750276982784 kJ/mol
Temperature: 107.62747226988492 K
Total Energy: -2899501.6402817313 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.6147584675779906 kJ/mol
Step: 4524 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899524.4979787115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4979787115 kJ/mol
Kinetic Energy: 22.53134809434414 kJ/mol
Temperature: 112.91242906642529 K
Total Energy: -2899501.966630617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4526 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899525.004801245 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.004801245 kJ/mol
Kinetic Energy: 23.340778566896915 kJ/mol
Temperature: 116.96876694881149 K
Total Energy: -2899501.664022678 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4528 / 10000 Time: 2.26 ps
Potential Energy QM region: -2899524.843106782 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.843106782 kJ/mol
Kinetic Energy: 23.38166094943881 kJ/mol
Temperature: 117.17364279998114 K
Total Energy: -2899501.4614458326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4530 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899524.747202133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.747202133 kJ/mol
Kinetic Energy: 23.3865464925766 kJ/mol
Temperature: 117.19812595743299 K
Total Energy: -2899501.3606556403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4532 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899524.9820100144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9820100144 kJ/mol
Kinetic Energy: 23.381305247545242 kJ/mol
Temperature: 117.1718602539631 K
Total Energy: -2899501.600704767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4534 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899525.2478587073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2478587073 kJ/mol
Kinetic Energy: 24.758203648030758 kJ/mol
Temperature: 124.07197747400292 K
Total Energy: -2899500.4896550593 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4536 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899524.757714483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.757714483 kJ/mol
Kinetic Energy: 24.714037254452705 kJ/mol
Temperature: 123.8506443002789 K
Total Energy: -2899500.0436772285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4538 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899523.09556244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.09556244 kJ/mol
Kinetic Energy: 23.33963779360056 kJ/mol
Temperature: 116.96305013668972 K
Total Energy: -2899499.7559246463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4540 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899521.068619413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.068619413 kJ/mol
Kinetic Energy: 22.100017100572586 kJ/mol
Temperature: 110.75087929876595 K
Total Energy: -2899498.9686023123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4542 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899520.288080963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.288080963 kJ/mol
Kinetic Energy: 21.790020912885666 kJ/mol
Temperature: 109.19738048429208 K
Total Energy: -2899498.49806005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4544 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899520.7618368017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7618368017 kJ/mol
Kinetic Energy: 22.806532226502895 kJ/mol
Temperature: 114.29147255163872 K
Total Energy: -2899497.955304575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4546 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899521.157702806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.157702806 kJ/mol
Kinetic Energy: 23.26889929920435 kJ/mol
Temperature: 116.60855491530602 K
Total Energy: -2899497.8888035067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4548 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899521.2081532753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2081532753 kJ/mol
Kinetic Energy: 24.02169321104884 kJ/mol
Temperature: 120.38106727527949 K
Total Energy: -2899497.1864600643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4550 / 10000 Time: 2.27 ps
Potential Energy QM region: -2899521.99257606 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.99257606 kJ/mol
Kinetic Energy: 24.482628852128983 kJ/mol
Temperature: 122.69097623677271 K
Total Energy: -2899497.5099472078 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4552 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899524.1544852424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1544852424 kJ/mol
Kinetic Energy: 26.353945150971413 kJ/mol
Temperature: 132.06879366559008 K
Total Energy: -2899497.8005400915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4554 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899527.2201158674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2201158674 kJ/mol
Kinetic Energy: 28.94454388320446 kJ/mol
Temperature: 145.05118576960544 K
Total Energy: -2899498.2755719842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4556 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899530.1208231915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1208231915 kJ/mol
Kinetic Energy: 32.001434840261936 kJ/mol
Temperature: 160.37033054102693 K
Total Energy: -2899498.119388351 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4558 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899531.285334328 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.285334328 kJ/mol
Kinetic Energy: 33.60979566723108 kJ/mol
Temperature: 168.4303865584455 K
Total Energy: -2899497.675538661 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4560 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899530.540215745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.540215745 kJ/mol
Kinetic Energy: 32.58491122722626 kJ/mol
Temperature: 163.29433383986108 K
Total Energy: -2899497.955304518 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4562 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899529.147064653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.147064653 kJ/mol
Kinetic Energy: 30.81336835026741 kJ/mol
Temperature: 154.41651576190247 K
Total Energy: -2899498.333696303 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4564 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899528.1886186586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1886186586 kJ/mol
Kinetic Energy: 30.217300295829773 kJ/mol
Temperature: 151.42941123386285 K
Total Energy: -2899497.9713183627 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4566 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899526.9001211477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9001211477 kJ/mol
Kinetic Energy: 29.123658396303654 kJ/mol
Temperature: 145.94879094930425 K
Total Energy: -2899497.7764627514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4568 / 10000 Time: 2.28 ps
Potential Energy QM region: -2899523.866818963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.866818963 kJ/mol
Kinetic Energy: 25.855801485478878 kJ/mol
Temperature: 129.5724223406566 K
Total Energy: -2899498.0110174776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4570 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899520.2723160647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2723160647 kJ/mol
Kinetic Energy: 21.401409044861794 kJ/mol
Temperature: 107.24991112742607 K
Total Energy: -2899498.87090702 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4572 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899517.999493957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.999493957 kJ/mol
Kinetic Energy: 18.14051342010498 kJ/mol
Temperature: 90.9084279466751 K
Total Energy: -2899499.858980537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4574 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899517.600976581 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.600976581 kJ/mol
Kinetic Energy: 18.185412049293518 kJ/mol
Temperature: 91.13343060795408 K
Total Energy: -2899499.415564532 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4576 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899518.4135053228 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4135053228 kJ/mol
Kinetic Energy: 19.087556958198547 kJ/mol
Temperature: 95.65439280727963 K
Total Energy: -2899499.3259483646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4578 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899519.1653156313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1653156313 kJ/mol
Kinetic Energy: 19.871354311704636 kJ/mol
Temperature: 99.5822742065477 K
Total Energy: -2899499.2939613196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4580 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899519.2391678174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2391678174 kJ/mol
Kinetic Energy: 19.54240721464157 kJ/mol
Temperature: 97.93380578787091 K
Total Energy: -2899499.6967606028 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4582 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899519.903720641 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.903720641 kJ/mol
Kinetic Energy: 20.472486287355423 kJ/mol
Temperature: 102.59475580667298 K
Total Energy: -2899499.4312343537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4584 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899522.422157155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.422157155 kJ/mol
Kinetic Energy: 23.354615658521652 kJ/mol
Temperature: 117.0381094320052 K
Total Energy: -2899499.0675414964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4586 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899525.695677909 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.695677909 kJ/mol
Kinetic Energy: 27.396442264318466 kJ/mol
Temperature: 137.29310962173565 K
Total Energy: -2899498.2992356448 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4588 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899527.5801916253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5801916253 kJ/mol
Kinetic Energy: 29.0055850148201 kJ/mol
Temperature: 145.35708413018403 K
Total Energy: -2899498.5746066105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4590 / 10000 Time: 2.29 ps
Potential Energy QM region: -2899528.1261648824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1261648824 kJ/mol
Kinetic Energy: 29.403025448322296 kJ/mol
Temperature: 147.34879650212198 K
Total Energy: -2899498.723139434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4592 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899528.4663811433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4663811433 kJ/mol
Kinetic Energy: 30.736683905124664 kJ/mol
Temperature: 154.03222331138318 K
Total Energy: -2899497.729697238 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4594 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899529.450022161 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.450022161 kJ/mol
Kinetic Energy: 32.807275265455246 kJ/mol
Temperature: 164.40867744630322 K
Total Energy: -2899496.6427468956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4596 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899530.934142197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.934142197 kJ/mol
Kinetic Energy: 33.69650509953499 kJ/mol
Temperature: 168.86491770959586 K
Total Energy: -2899497.2376370975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4598 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899531.6438072748 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6438072748 kJ/mol
Kinetic Energy: 34.46008852124214 kJ/mol
Temperature: 172.69150005960844 K
Total Energy: -2899497.1837187535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4600 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899530.5360550527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5360550527 kJ/mol
Kinetic Energy: 32.59100279211998 kJ/mol
Temperature: 163.3248607921804 K
Total Energy: -2899497.9450522605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4602 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899528.1725051124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1725051124 kJ/mol
Kinetic Energy: 31.160294741392136 kJ/mol
Temperature: 156.155084682196 K
Total Energy: -2899497.012210371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4604 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899526.2162061622 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2162061622 kJ/mol
Kinetic Energy: 28.73999834060669 kJ/mol
Temperature: 144.02613684786687 K
Total Energy: -2899497.4762078216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4606 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899525.443525246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.443525246 kJ/mol
Kinetic Energy: 27.555440306663513 kJ/mol
Temperature: 138.08990416340322 K
Total Energy: -2899497.888084939 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4608 / 10000 Time: 2.3 ps
Potential Energy QM region: -2899524.4729387527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4729387527 kJ/mol
Kinetic Energy: 26.514531701803207 kJ/mol
Temperature: 132.8735487762871 K
Total Energy: -2899497.958407051 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4610 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899522.2257499923 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2257499923 kJ/mol
Kinetic Energy: 24.532573327422142 kJ/mol
Temperature: 122.9412653894761 K
Total Energy: -2899497.693176665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4612 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899519.9499520524 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9499520524 kJ/mol
Kinetic Energy: 22.893439084291458 kJ/mol
Temperature: 114.72699307062179 K
Total Energy: -2899497.056512968 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4614 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899519.278896379 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.278896379 kJ/mol
Kinetic Energy: 22.33624505996704 kJ/mol
Temperature: 111.93469984057047 K
Total Energy: -2899496.942651319 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4616 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899520.3109774296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3109774296 kJ/mol
Kinetic Energy: 23.24145808815956 kJ/mol
Temperature: 116.47103745374014 K
Total Energy: -2899497.0695193415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4618 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899522.222707736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.222707736 kJ/mol
Kinetic Energy: 25.24982112646103 kJ/mol
Temperature: 126.5356438036269 K
Total Energy: -2899496.9728866094 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4620 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899523.338098823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.338098823 kJ/mol
Kinetic Energy: 27.302481576800346 kJ/mol
Temperature: 136.82223990635075 K
Total Energy: -2899496.0356172463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4622 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899523.2409386495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2409386495 kJ/mol
Kinetic Energy: 27.595738247036934 kJ/mol
Temperature: 138.29185117140668 K
Total Energy: -2899495.6452004025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4624 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899523.583698216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.583698216 kJ/mol
Kinetic Energy: 27.288449421525 kJ/mol
Temperature: 136.75191989129695 K
Total Energy: -2899496.2952487944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4626 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899525.3804340065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3804340065 kJ/mol
Kinetic Energy: 29.04698584973812 kJ/mol
Temperature: 145.5645581266976 K
Total Energy: -2899496.3334481567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4628 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899527.401560673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.401560673 kJ/mol
Kinetic Energy: 30.867369443178177 kJ/mol
Temperature: 154.68713403770494 K
Total Energy: -2899496.53419123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4630 / 10000 Time: 2.31 ps
Potential Energy QM region: -2899527.347482752 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.347482752 kJ/mol
Kinetic Energy: 30.522862195968628 kJ/mol
Temperature: 152.96068828973912 K
Total Energy: -2899496.824620556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4632 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899525.358397021 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.358397021 kJ/mol
Kinetic Energy: 28.590621545910835 kJ/mol
Temperature: 143.27755772758334 K
Total Energy: -2899496.767775475 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4634 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899523.761152695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.761152695 kJ/mol
Kinetic Energy: 27.395052403211594 kJ/mol
Temperature: 137.28614454388125 K
Total Energy: -2899496.3661002917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4636 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899524.248587561 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.248587561 kJ/mol
Kinetic Energy: 27.458693332970142 kJ/mol
Temperature: 137.6050713980133 K
Total Energy: -2899496.789894228 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4638 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899525.9378717486 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9378717486 kJ/mol
Kinetic Energy: 29.013757288455963 kJ/mol
Temperature: 145.39803823836064 K
Total Energy: -2899496.92411446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4640 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899527.0835521687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0835521687 kJ/mol
Kinetic Energy: 30.628281116485596 kJ/mol
Temperature: 153.48897919959904 K
Total Energy: -2899496.455271052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4642 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899526.559001663 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.559001663 kJ/mol
Kinetic Energy: 29.716563999652863 kJ/mol
Temperature: 148.92004733400583 K
Total Energy: -2899496.842437663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4644 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899525.941000181 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.941000181 kJ/mol
Kinetic Energy: 30.29410569369793 kJ/mol
Temperature: 151.81430982059607 K
Total Energy: -2899495.646894487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4646 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899527.3250141907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3250141907 kJ/mol
Kinetic Energy: 30.031945571303368 kJ/mol
Temperature: 150.50053418231758 K
Total Energy: -2899497.2930686194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4648 / 10000 Time: 2.32 ps
Potential Energy QM region: -2899529.6229511024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6229511024 kJ/mol
Kinetic Energy: 32.116685193032026 kJ/mol
Temperature: 160.94789018049207 K
Total Energy: -2899497.5062659094 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4650 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899530.3228558735 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3228558735 kJ/mol
Kinetic Energy: 33.91187943704426 kJ/mol
Temperature: 169.94423349242948 K
Total Energy: -2899496.4109764365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4652 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899528.9435355985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9435355985 kJ/mol
Kinetic Energy: 32.19120643287897 kJ/mol
Temperature: 161.3213420562044 K
Total Energy: -2899496.7523291656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4654 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899527.241042648 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.241042648 kJ/mol
Kinetic Energy: 30.839429438114166 kJ/mol
Temperature: 154.54711694566515 K
Total Energy: -2899496.40161321 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4656 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899526.945440374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.945440374 kJ/mol
Kinetic Energy: 30.189609803259373 kJ/mol
Temperature: 151.29064453579056 K
Total Energy: -2899496.7558305706 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4658 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899528.023182912 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.023182912 kJ/mol
Kinetic Energy: 30.619793139398098 kJ/mol
Temperature: 153.44644299152145 K
Total Energy: -2899497.4033897724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4660 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899528.9191066055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9191066055 kJ/mol
Kinetic Energy: 31.31705147586763 kJ/mol
Temperature: 156.94064724986995 K
Total Energy: -2899497.6020551296 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4662 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899528.1641783165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1641783165 kJ/mol
Kinetic Energy: 31.16355311125517 kJ/mol
Temperature: 156.17141350790547 K
Total Energy: -2899497.000625205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4664 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899526.3979737763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3979737763 kJ/mol
Kinetic Energy: 29.77475856989622 kJ/mol
Temperature: 149.21168058458366 K
Total Energy: -2899496.6232152064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4666 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899525.8297305605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8297305605 kJ/mol
Kinetic Energy: 29.71298834681511 kJ/mol
Temperature: 148.90212849285533 K
Total Energy: -2899496.1167422137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4668 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899526.8416525107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8416525107 kJ/mol
Kinetic Energy: 30.26569578051567 kJ/mol
Temperature: 151.67193785538817 K
Total Energy: -2899496.57595673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4670 / 10000 Time: 2.33 ps
Potential Energy QM region: -2899527.2050181367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2050181367 kJ/mol
Kinetic Energy: 31.133561432361603 kJ/mol
Temperature: 156.02111476406319 K
Total Energy: -2899496.0714567043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4672 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899525.250830591 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.250830591 kJ/mol
Kinetic Energy: 30.388258695602417 kJ/mol
Temperature: 152.28614329032087 K
Total Energy: -2899494.8625718956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4674 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899522.116445551 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.116445551 kJ/mol
Kinetic Energy: 26.981397338211536 kJ/mol
Temperature: 135.21317500876003 K
Total Energy: -2899495.135048213 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4676 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899520.4172938126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4172938126 kJ/mol
Kinetic Energy: 25.5772447809577 kJ/mol
Temperature: 128.17647772125233 K
Total Energy: -2899494.8400490317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4678 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899521.1850451436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1850451436 kJ/mol
Kinetic Energy: 25.592688262462616 kJ/mol
Temperature: 128.25387038336297 K
Total Energy: -2899495.592356881 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4680 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899523.2435819097 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2435819097 kJ/mol
Kinetic Energy: 28.282088205218315 kJ/mol
Temperature: 141.73138974865464 K
Total Energy: -2899494.9614937045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4682 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899524.582949163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.582949163 kJ/mol
Kinetic Energy: 29.603816226124763 kJ/mol
Temperature: 148.35502899033713 K
Total Energy: -2899494.979132937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4684 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899524.5311882924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5311882924 kJ/mol
Kinetic Energy: 29.380326099693775 kJ/mol
Temperature: 147.23504216389333 K
Total Energy: -2899495.1508621927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4686 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899524.9270596006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9270596006 kJ/mol
Kinetic Energy: 29.60317163914442 kJ/mol
Temperature: 148.35179874058065 K
Total Energy: -2899495.3238879615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4688 / 10000 Time: 2.34 ps
Potential Energy QM region: -2899527.8304773206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8304773206 kJ/mol
Kinetic Energy: 32.55953659117222 kJ/mol
Temperature: 163.16717270500394 K
Total Energy: -2899495.2709407294 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4690 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899531.353538034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.353538034 kJ/mol
Kinetic Energy: 35.71915704011917 kJ/mol
Temperature: 179.00113072317083 K
Total Energy: -2899495.634380994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4692 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899532.3056238834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3056238834 kJ/mol
Kinetic Energy: 36.88742621243 kJ/mol
Temperature: 184.8557342514058 K
Total Energy: -2899495.418197671 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4694 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899530.5772577915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5772577915 kJ/mol
Kinetic Energy: 35.65934318304062 kJ/mol
Temperature: 178.70138266254472 K
Total Energy: -2899494.9179146085 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4696 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899528.338165442 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.338165442 kJ/mol
Kinetic Energy: 34.01457845792174 kJ/mol
Temperature: 170.458894038326 K
Total Energy: -2899494.323586984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4698 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899527.8069949085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8069949085 kJ/mol
Kinetic Energy: 34.16699132323265 kJ/mol
Temperature: 171.22268796539905 K
Total Energy: -2899493.6400035853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4700 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899528.1265711416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1265711416 kJ/mol
Kinetic Energy: 34.273889765143394 kJ/mol
Temperature: 171.75839327202416 K
Total Energy: -2899493.8526813765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4702 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899527.5296804057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5296804057 kJ/mol
Kinetic Energy: 34.1986735612154 kJ/mol
Temperature: 171.3814586893661 K
Total Energy: -2899493.3310068445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4704 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899525.2638643235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2638643235 kJ/mol
Kinetic Energy: 31.112860709428787 kJ/mol
Temperature: 155.91737623497082 K
Total Energy: -2899494.151003614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.30691359011461183 kJ/mol
Step: 4706 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899523.0200381377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0200381377 kJ/mol
Kinetic Energy: 29.42739886045456 kJ/mol
Temperature: 147.47094015535424 K
Total Energy: -2899493.592639277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4708 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899522.896097954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.896097954 kJ/mol
Kinetic Energy: 29.060783445835114 kJ/mol
Temperature: 145.63370268405234 K
Total Energy: -2899493.835314508 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4710 / 10000 Time: 2.35 ps
Potential Energy QM region: -2899524.9236648255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9236648255 kJ/mol
Kinetic Energy: 31.413614973425865 kJ/mol
Temperature: 157.42456055247376 K
Total Energy: -2899493.510049852 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4712 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899526.7507286235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7507286235 kJ/mol
Kinetic Energy: 32.6422987729311 kJ/mol
Temperature: 163.58192280952954 K
Total Energy: -2899494.1084298505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4714 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899526.4961594474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4961594474 kJ/mol
Kinetic Energy: 32.699650168418884 kJ/mol
Temperature: 163.8693306178755 K
Total Energy: -2899493.796509279 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4716 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899525.3157157633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3157157633 kJ/mol
Kinetic Energy: 31.98977106809616 kJ/mol
Temperature: 160.31187931823277 K
Total Energy: -2899493.325944695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4718 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899525.5017695823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5017695823 kJ/mol
Kinetic Energy: 32.402397841215134 kJ/mol
Temperature: 162.37969572476192 K
Total Energy: -2899493.099371741 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4720 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899527.1519460552 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1519460552 kJ/mol
Kinetic Energy: 34.43175971508026 kJ/mol
Temperature: 172.5495345499152 K
Total Energy: -2899492.72018634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4722 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899528.9123781626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9123781626 kJ/mol
Kinetic Energy: 35.679371282458305 kJ/mol
Temperature: 178.8017504410445 K
Total Energy: -2899493.23300688 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4724 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899528.5000247476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5000247476 kJ/mol
Kinetic Energy: 36.083307176828384 kJ/mol
Temperature: 180.82601382863533 K
Total Energy: -2899492.4167175707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4726 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899526.0679020574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0679020574 kJ/mol
Kinetic Energy: 33.49170005321503 kJ/mol
Temperature: 167.83856832436516 K
Total Energy: -2899492.576202004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4728 / 10000 Time: 2.36 ps
Potential Energy QM region: -2899524.550785033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.550785033 kJ/mol
Kinetic Energy: 31.502974927425385 kJ/mol
Temperature: 157.87237439055843 K
Total Energy: -2899493.0478101056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4730 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899524.908142618 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.908142618 kJ/mol
Kinetic Energy: 31.475287318229675 kJ/mol
Temperature: 157.7336221420805 K
Total Energy: -2899493.4328552997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4732 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899525.434274039 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.434274039 kJ/mol
Kinetic Energy: 31.91951948404312 kJ/mol
Temperature: 159.9598241740852 K
Total Energy: -2899493.514754555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4734 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899524.0304845492 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0304845492 kJ/mol
Kinetic Energy: 30.263093531131744 kJ/mol
Temperature: 151.6588970778126 K
Total Energy: -2899493.767391018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4736 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899521.1591180875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1591180875 kJ/mol
Kinetic Energy: 27.936447978019714 kJ/mol
Temperature: 139.99926624354302 K
Total Energy: -2899493.2226701095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4738 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899519.1831306946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1831306946 kJ/mol
Kinetic Energy: 25.272336959838867 kJ/mol
Temperature: 126.64847848304781 K
Total Energy: -2899493.9107937347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4740 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899519.4776352127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4776352127 kJ/mol
Kinetic Energy: 25.682531535625458 kJ/mol
Temperature: 128.70410630203136 K
Total Energy: -2899493.795103677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4742 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899520.787978868 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.787978868 kJ/mol
Kinetic Energy: 26.860509932041168 kJ/mol
Temperature: 134.60736613229685 K
Total Energy: -2899493.927468936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4744 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899520.916450758 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.916450758 kJ/mol
Kinetic Energy: 27.65505376458168 kJ/mol
Temperature: 138.58910187914353 K
Total Energy: -2899493.2613969934 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4746 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899519.257787713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.257787713 kJ/mol
Kinetic Energy: 26.36426680907607 kJ/mol
Temperature: 132.12051908759813 K
Total Energy: -2899492.893520904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4748 / 10000 Time: 2.37 ps
Potential Energy QM region: -2899518.244400073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.244400073 kJ/mol
Kinetic Energy: 24.93541346117854 kJ/mol
Temperature: 124.96003753916814 K
Total Energy: -2899493.3089866117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4750 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899520.297970198 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.297970198 kJ/mol
Kinetic Energy: 27.033544056117535 kJ/mol
Temperature: 135.474500365856 K
Total Energy: -2899493.264426142 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4752 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899523.4150270484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4150270484 kJ/mol
Kinetic Energy: 30.368336729705334 kJ/mol
Temperature: 152.18630738384073 K
Total Energy: -2899493.0466903187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4754 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899524.559832053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.559832053 kJ/mol
Kinetic Energy: 30.713743895292282 kJ/mol
Temperature: 153.91726293608136 K
Total Energy: -2899493.8460881575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4756 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899523.4560995353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4560995353 kJ/mol
Kinetic Energy: 29.159772753715515 kJ/mol
Temperature: 146.12977256667006 K
Total Energy: -2899494.2963267816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4758 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899522.4469037205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4469037205 kJ/mol
Kinetic Energy: 28.474889546632767 kJ/mol
Temperature: 142.69758438979267 K
Total Energy: -2899493.972014174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4760 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899523.1202045237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1202045237 kJ/mol
Kinetic Energy: 29.06588566303253 kJ/mol
Temperature: 145.65927167064703 K
Total Energy: -2899494.0543188606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4762 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899525.081417765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.081417765 kJ/mol
Kinetic Energy: 30.86460989713669 kJ/mol
Temperature: 154.67330499181915 K
Total Energy: -2899494.216807868 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4764 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899526.1764434846 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1764434846 kJ/mol
Kinetic Energy: 32.05664341151714 kJ/mol
Temperature: 160.6469999111689 K
Total Energy: -2899494.119800073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4766 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899525.0716484305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0716484305 kJ/mol
Kinetic Energy: 31.128973826766014 kJ/mol
Temperature: 155.99812467535534 K
Total Energy: -2899493.942674604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4768 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899523.5627292576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5627292576 kJ/mol
Kinetic Energy: 29.752753645181656 kJ/mol
Temperature: 149.1014062463354 K
Total Energy: -2899493.8099756124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4770 / 10000 Time: 2.38 ps
Potential Energy QM region: -2899524.415579809 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.415579809 kJ/mol
Kinetic Energy: 30.793594628572464 kJ/mol
Temperature: 154.31742275872702 K
Total Energy: -2899493.6219851803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4772 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899527.441903922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.441903922 kJ/mol
Kinetic Energy: 34.74534371495247 kJ/mol
Temperature: 174.12101314026302 K
Total Energy: -2899492.696560207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4774 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899529.3056020928 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3056020928 kJ/mol
Kinetic Energy: 36.90122326463461 kJ/mol
Temperature: 184.92487608312646 K
Total Energy: -2899492.404378828 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.08577908454776627 kJ/mol
Step: 4776 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899528.62132081 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.62132081 kJ/mol
Kinetic Energy: 35.66668250411749 kJ/mol
Temperature: 178.73816255547513 K
Total Energy: -2899492.954638306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4778 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899527.044717312 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.044717312 kJ/mol
Kinetic Energy: 35.23948822170496 kJ/mol
Temperature: 176.59734328853588 K
Total Energy: -2899491.80522909 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4780 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899526.7529069046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7529069046 kJ/mol
Kinetic Energy: 35.50173104554415 kJ/mol
Temperature: 177.91153337254394 K
Total Energy: -2899491.251175859 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4782 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899528.2079333332 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2079333332 kJ/mol
Kinetic Energy: 36.06604993343353 kJ/mol
Temperature: 180.73953177427515 K
Total Energy: -2899492.1418834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4784 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899529.34884543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.34884543 kJ/mol
Kinetic Energy: 36.17203998565674 kJ/mol
Temperature: 181.27068482394125 K
Total Energy: -2899493.1768054445 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4786 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899527.9942727066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9942727066 kJ/mol
Kinetic Energy: 34.79258131980896 kJ/mol
Temperature: 174.3577372228742 K
Total Energy: -2899493.2016913868 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4788 / 10000 Time: 2.39 ps
Potential Energy QM region: -2899524.4678615695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4678615695 kJ/mol
Kinetic Energy: 32.310129284858704 kJ/mol
Temperature: 161.9173058677044 K
Total Energy: -2899492.1577322846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4790 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899522.1659921077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1659921077 kJ/mol
Kinetic Energy: 30.57161182165146 kJ/mol
Temperature: 153.204989635086 K
Total Energy: -2899491.594380286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4792 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899522.7244605897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7244605897 kJ/mol
Kinetic Energy: 31.830689664930105 kJ/mol
Temperature: 159.514667026471 K
Total Energy: -2899490.893770925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4794 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899523.425820297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.425820297 kJ/mol
Kinetic Energy: 33.327601462602615 kJ/mol
Temperature: 167.01621315969237 K
Total Energy: -2899490.0982188345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4796 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899521.7620265605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7620265605 kJ/mol
Kinetic Energy: 32.01774400472641 kJ/mol
Temperature: 160.45206144181532 K
Total Energy: -2899489.7442825558 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4798 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899518.792409289 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.792409289 kJ/mol
Kinetic Energy: 28.77693459391594 kJ/mol
Temperature: 144.21123727169845 K
Total Energy: -2899490.0154746952 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4800 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899517.0367812943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.0367812943 kJ/mol
Kinetic Energy: 27.464088141918182 kJ/mol
Temperature: 137.6321066637294 K
Total Energy: -2899489.5726931524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4802 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899517.4557345305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.4557345305 kJ/mol
Kinetic Energy: 27.740516006946564 kJ/mol
Temperature: 139.01738292732924 K
Total Energy: -2899489.7152185235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4804 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899518.8568280637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.8568280637 kJ/mol
Kinetic Energy: 28.890341714024544 kJ/mol
Temperature: 144.77955983061824 K
Total Energy: -2899489.9664863497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4806 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899518.6828265316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6828265316 kJ/mol
Kinetic Energy: 28.752838015556335 kJ/mol
Temperature: 144.09048092887423 K
Total Energy: -2899489.929988516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4808 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899516.0271084257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.0271084257 kJ/mol
Kinetic Energy: 25.487390767782927 kJ/mol
Temperature: 127.72618798064524 K
Total Energy: -2899490.539717658 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4810 / 10000 Time: 2.4 ps
Potential Energy QM region: -2899513.6673268443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.6673268443 kJ/mol
Kinetic Energy: 23.264741259627044 kJ/mol
Temperature: 116.5877175314592 K
Total Energy: -2899490.4025855847 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4812 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899514.808473215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.808473215 kJ/mol
Kinetic Energy: 24.044870510697365 kJ/mol
Temperature: 120.49721679245694 K
Total Energy: -2899490.7636027043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4814 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899518.0199924414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.0199924414 kJ/mol
Kinetic Energy: 26.90845251083374 kJ/mol
Temperature: 134.84762308472202 K
Total Energy: -2899491.1115399306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 1.0151066875031742 kJ/mol
Step: 4816 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899520.092517802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.092517802 kJ/mol
Kinetic Energy: 29.352854758501053 kJ/mol
Temperature: 147.09737370966704 K
Total Energy: -2899490.7396630435 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4818 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899520.0993751376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0993751376 kJ/mol
Kinetic Energy: 30.009989865124226 kJ/mol
Temperature: 150.3905064952846 K
Total Energy: -2899490.0893852725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4820 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899520.300696183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.300696183 kJ/mol
Kinetic Energy: 30.155038435012102 kJ/mol
Temperature: 151.11739537428437 K
Total Energy: -2899490.145657748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4822 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899522.4965998605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4965998605 kJ/mol
Kinetic Energy: 32.352371007204056 kJ/mol
Temperature: 162.12899384385176 K
Total Energy: -2899490.1442288533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4824 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899526.51447692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.51447692 kJ/mol
Kinetic Energy: 36.51716706156731 kJ/mol
Temperature: 183.00023674930682 K
Total Energy: -2899489.9973098584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4826 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899529.7285804516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7285804516 kJ/mol
Kinetic Energy: 39.817463874816895 kJ/mol
Temperature: 199.53917300220397 K
Total Energy: -2899489.9111165768 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4828 / 10000 Time: 2.41 ps
Potential Energy QM region: -2899529.7548237736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7548237736 kJ/mol
Kinetic Energy: 40.78259253501892 kJ/mol
Temperature: 204.37576870560932 K
Total Energy: -2899488.9722312386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4830 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899527.562950572 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.562950572 kJ/mol
Kinetic Energy: 37.992927849292755 kJ/mol
Temperature: 190.39578780845048 K
Total Energy: -2899489.5700227227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4832 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899526.6569211297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6569211297 kJ/mol
Kinetic Energy: 36.725821387022734 kJ/mol
Temperature: 184.04587621232247 K
Total Energy: -2899489.9310997427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4834 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899528.020819307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.020819307 kJ/mol
Kinetic Energy: 38.989622086286545 kJ/mol
Temperature: 195.390569605982 K
Total Energy: -2899489.0311972206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4836 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899528.6769459085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.6769459085 kJ/mol
Kinetic Energy: 39.10393798351288 kJ/mol
Temperature: 195.96344636340837 K
Total Energy: -2899489.573007925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4838 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899526.3500029733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3500029733 kJ/mol
Kinetic Energy: 36.47336131334305 kJ/mol
Temperature: 182.78071089500096 K
Total Energy: -2899489.87664166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4840 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899522.561984182 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.561984182 kJ/mol
Kinetic Energy: 32.873831421136856 kJ/mol
Temperature: 164.74221351240394 K
Total Energy: -2899489.6881527607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4842 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899520.3822509367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3822509367 kJ/mol
Kinetic Energy: 29.785590827465057 kJ/mol
Temperature: 149.26596479826006 K
Total Energy: -2899490.5966601092 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4844 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899520.766102231 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.766102231 kJ/mol
Kinetic Energy: 29.387427389621735 kJ/mol
Temperature: 147.27062919987154 K
Total Energy: -2899491.3786748415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4846 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899521.9936074736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.9936074736 kJ/mol
Kinetic Energy: 31.123871117830276 kJ/mol
Temperature: 155.9725532244887 K
Total Energy: -2899490.8697363557 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.04998017857942362 kJ/mol
Step: 4848 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899520.9437205167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9437205167 kJ/mol
Kinetic Energy: 30.175881385803223 kJ/mol
Temperature: 151.22184665668803 K
Total Energy: -2899490.767839131 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4850 / 10000 Time: 2.42 ps
Potential Energy QM region: -2899517.4580664188 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.4580664188 kJ/mol
Kinetic Energy: 26.919321596622467 kJ/mol
Temperature: 134.90209185742916 K
Total Energy: -2899490.538744822 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4852 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899514.919068177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.919068177 kJ/mol
Kinetic Energy: 24.25644578039646 kJ/mol
Temperature: 121.55749412393654 K
Total Energy: -2899490.662622397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4854 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899515.5732241264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.5732241264 kJ/mol
Kinetic Energy: 25.01916678249836 kJ/mol
Temperature: 125.37975458907584 K
Total Energy: -2899490.554057344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4856 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899517.368971233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.368971233 kJ/mol
Kinetic Energy: 27.176702968776226 kJ/mol
Temperature: 136.19191951464003 K
Total Energy: -2899490.192268264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4858 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899517.0863762666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.0863762666 kJ/mol
Kinetic Energy: 26.555488415062428 kJ/mol
Temperature: 133.07879712455775 K
Total Energy: -2899490.5308878515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4860 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899514.950565071 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.950565071 kJ/mol
Kinetic Energy: 23.453157991170883 kJ/mol
Temperature: 117.53193936613549 K
Total Energy: -2899491.4974070797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4862 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899513.8211855334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.8211855334 kJ/mol
Kinetic Energy: 22.89644569158554 kJ/mol
Temperature: 114.74206022645295 K
Total Energy: -2899490.924739842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4864 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899515.782061951 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.782061951 kJ/mol
Kinetic Energy: 24.58277840912342 kJ/mol
Temperature: 123.19286053161466 K
Total Energy: -2899491.1992835416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4866 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899520.1276579993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.1276579993 kJ/mol
Kinetic Energy: 28.885947674512863 kJ/mol
Temperature: 144.7575397689424 K
Total Energy: -2899491.241710325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4868 / 10000 Time: 2.43 ps
Potential Energy QM region: -2899523.583290578 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.583290578 kJ/mol
Kinetic Energy: 32.63280175626278 kJ/mol
Temperature: 163.53432995283876 K
Total Energy: -2899490.9504888216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4870 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899524.1860634824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1860634824 kJ/mol
Kinetic Energy: 32.7376691699028 kJ/mol
Temperature: 164.059857069744 K
Total Energy: -2899491.4483943125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4872 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899523.7366350284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7366350284 kJ/mol
Kinetic Energy: 32.351090133190155 kJ/mol
Temperature: 162.12257493826155 K
Total Energy: -2899491.385544895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4874 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899525.313045685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.313045685 kJ/mol
Kinetic Energy: 34.30164387822151 kJ/mol
Temperature: 171.89747879460865 K
Total Energy: -2899491.011401807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4876 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899528.4550836068 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4550836068 kJ/mol
Kinetic Energy: 37.500168949365616 kJ/mol
Temperature: 187.92640141834633 K
Total Energy: -2899490.9549146574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4878 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899529.5567906187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5567906187 kJ/mol
Kinetic Energy: 39.06077629327774 kJ/mol
Temperature: 195.74714810789985 K
Total Energy: -2899490.4960143254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4880 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899527.6596594476 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6596594476 kJ/mol
Kinetic Energy: 37.5153683423996 kJ/mol
Temperature: 188.00257086815535 K
Total Energy: -2899490.144291105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4882 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899524.942823367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.942823367 kJ/mol
Kinetic Energy: 34.68206548690796 kJ/mol
Temperature: 173.8039039106862 K
Total Energy: -2899490.2607578803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4884 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899524.2294688076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2294688076 kJ/mol
Kinetic Energy: 34.094725608825684 kJ/mol
Temperature: 170.86053931287526 K
Total Energy: -2899490.1347431988 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4886 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899525.9010924376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9010924376 kJ/mol
Kinetic Energy: 36.22712194919586 kJ/mol
Temperature: 181.5467197187424 K
Total Energy: -2899489.6739704884 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4888 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899527.5820472124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5820472124 kJ/mol
Kinetic Energy: 37.639888882637024 kJ/mol
Temperature: 188.62658664421986 K
Total Energy: -2899489.9421583298 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4890 / 10000 Time: 2.44 ps
Potential Energy QM region: -2899526.713217303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.713217303 kJ/mol
Kinetic Energy: 35.84430307149887 kJ/mol
Temperature: 179.62828105309947 K
Total Energy: -2899490.8689142317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4892 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899524.236169026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.236169026 kJ/mol
Kinetic Energy: 33.197004079818726 kJ/mol
Temperature: 166.36174421011592 K
Total Energy: -2899491.039164946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4894 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899523.5325002735 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5325002735 kJ/mol
Kinetic Energy: 33.26183836534619 kJ/mol
Temperature: 166.68665138544515 K
Total Energy: -2899490.270661908 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4896 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899525.377357135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.377357135 kJ/mol
Kinetic Energy: 34.799990348517895 kJ/mol
Temperature: 174.39486644501596 K
Total Energy: -2899490.5773667865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4898 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899543.450344309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.450344309 kJ/mol
Kinetic Energy: 60.800228998064995 kJ/mol
Temperature: 304.69111369726335 K
Total Energy: -2899482.650115311 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4900 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899536.2905496866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2905496866 kJ/mol
Kinetic Energy: 49.030669927597046 kJ/mol
Temperature: 245.70975589644425 K
Total Energy: -2899487.259879759 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4902 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899527.1498675914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1498675914 kJ/mol
Kinetic Energy: 41.56379544734955 kJ/mol
Temperature: 208.29064845695268 K
Total Energy: -2899485.586072144 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4904 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899525.117460369 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.117460369 kJ/mol
Kinetic Energy: 40.514180302619934 kJ/mol
Temperature: 203.03066156757177 K
Total Energy: -2899484.6032800665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4906 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899526.824383564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.824383564 kJ/mol
Kinetic Energy: 41.9828439950943 kJ/mol
Temperature: 210.39064661172333 K
Total Energy: -2899484.8415395687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4908 / 10000 Time: 2.45 ps
Potential Energy QM region: -2899523.505460933 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.505460933 kJ/mol
Kinetic Energy: 38.567809745669365 kJ/mol
Temperature: 193.27672112297728 K
Total Energy: -2899484.937651187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4910 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899515.1405700794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.1405700794 kJ/mol
Kinetic Energy: 29.920857721939683 kJ/mol
Temperature: 149.94383429650085 K
Total Energy: -2899485.2197123575 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4912 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899508.943073931 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.943073931 kJ/mol
Kinetic Energy: 23.75496555864811 kJ/mol
Temperature: 119.04440215406059 K
Total Energy: -2899485.1881083725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4914 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899510.1565956976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.1565956976 kJ/mol
Kinetic Energy: 24.743976205587387 kJ/mol
Temperature: 124.00067880696545 K
Total Energy: -2899485.412619492 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4916 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899517.5126618594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.5126618594 kJ/mol
Kinetic Energy: 31.934293814003468 kJ/mol
Temperature: 160.03386348485645 K
Total Energy: -2899485.5783680454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4918 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899523.1230833232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1230833232 kJ/mol
Kinetic Energy: 37.44783128798008 kJ/mol
Temperature: 187.66411917700185 K
Total Energy: -2899485.6752520353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4920 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899520.831463943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.831463943 kJ/mol
Kinetic Energy: 34.53568475320935 kJ/mol
Temperature: 173.07033909506896 K
Total Energy: -2899486.2957791896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4922 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899515.377038757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.377038757 kJ/mol
Kinetic Energy: 29.5559787414968 kJ/mol
Temperature: 148.11529870135692 K
Total Energy: -2899485.8210600154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4924 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899516.6905359607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6905359607 kJ/mol
Kinetic Energy: 30.872625475749373 kJ/mol
Temperature: 154.71347384668488 K
Total Energy: -2899485.817910485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4926 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899523.5118554905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5118554905 kJ/mol
Kinetic Energy: 37.201517925132066 kJ/mol
Temperature: 186.4297571674925 K
Total Energy: -2899486.3103375654 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4928 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899526.8000341845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8000341845 kJ/mol
Kinetic Energy: 40.74211325123906 kJ/mol
Temperature: 204.17291292266572 K
Total Energy: -2899486.0579209332 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4930 / 10000 Time: 2.46 ps
Potential Energy QM region: -2899523.6521834745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6521834745 kJ/mol
Kinetic Energy: 37.525403685867786 kJ/mol
Temperature: 188.05286146784627 K
Total Energy: -2899486.1267797886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4932 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899519.135791747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.135791747 kJ/mol
Kinetic Energy: 32.63888753578067 kJ/mol
Temperature: 163.56482791262573 K
Total Energy: -2899486.496904211 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4934 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899519.0542504145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0542504145 kJ/mol
Kinetic Energy: 31.99812454590574 kJ/mol
Temperature: 160.3537415036059 K
Total Energy: -2899487.0561258686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4936 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899524.6540153744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6540153744 kJ/mol
Kinetic Energy: 37.120482897385955 kJ/mol
Temperature: 186.02366243299346 K
Total Energy: -2899487.533532477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4938 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899530.7655039174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7655039174 kJ/mol
Kinetic Energy: 42.70927845686674 kJ/mol
Temperature: 214.0310625909553 K
Total Energy: -2899488.0562254605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4940 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899530.6008492066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6008492066 kJ/mol
Kinetic Energy: 43.29067527502775 kJ/mol
Temperature: 216.94464444656245 K
Total Energy: -2899487.3101739315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4942 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899524.908740439 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.908740439 kJ/mol
Kinetic Energy: 37.494383469223976 kJ/mol
Temperature: 187.89740836327599 K
Total Energy: -2899487.4143569698 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4944 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899522.2847410426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2847410426 kJ/mol
Kinetic Energy: 34.43372744321823 kJ/mol
Temperature: 172.55939552063342 K
Total Energy: -2899487.8510135994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4946 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899525.9154853257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9154853257 kJ/mol
Kinetic Energy: 38.338584408164024 kJ/mol
Temperature: 192.12799315725934 K
Total Energy: -2899487.5769009176 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4948 / 10000 Time: 2.47 ps
Potential Energy QM region: -2899528.589802838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.589802838 kJ/mol
Kinetic Energy: 40.6148963868618 kJ/mol
Temperature: 203.53538492767387 K
Total Energy: -2899487.974906451 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4950 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899524.667496095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.667496095 kJ/mol
Kinetic Energy: 37.38728529214859 kJ/mol
Temperature: 187.36070211420767 K
Total Energy: -2899487.280210803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4952 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899516.957221256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.957221256 kJ/mol
Kinetic Energy: 29.197005808353424 kJ/mol
Temperature: 146.31636036528405 K
Total Energy: -2899487.7602154477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4954 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899511.9094486414 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.9094486414 kJ/mol
Kinetic Energy: 24.946495786309242 kJ/mol
Temperature: 125.01557492845225 K
Total Energy: -2899486.962952855 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4956 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899513.0743071707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.0743071707 kJ/mol
Kinetic Energy: 25.945299208164215 kJ/mol
Temperature: 130.02092658558686 K
Total Energy: -2899487.1290079625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4958 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899517.525933426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.525933426 kJ/mol
Kinetic Energy: 30.054788053035736 kJ/mol
Temperature: 150.6150058103581 K
Total Energy: -2899487.471145373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4960 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899518.823248867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.823248867 kJ/mol
Kinetic Energy: 30.65802162885666 kJ/mol
Temperature: 153.63801926055925 K
Total Energy: -2899488.165227238 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4962 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899514.506284646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.506284646 kJ/mol
Kinetic Energy: 27.053679257631302 kJ/mol
Temperature: 135.57540487024437 K
Total Energy: -2899487.4526053886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4964 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899510.9588286043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.9588286043 kJ/mol
Kinetic Energy: 24.076207876205444 kJ/mol
Temperature: 120.65425924039408 K
Total Energy: -2899486.882620728 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4966 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899514.7852079407 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.7852079407 kJ/mol
Kinetic Energy: 28.625018894672394 kJ/mol
Temperature: 143.4499348168658 K
Total Energy: -2899486.160189046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4968 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899522.0383842597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0383842597 kJ/mol
Kinetic Energy: 36.09320479631424 kJ/mol
Temperature: 180.87561424550535 K
Total Energy: -2899485.9451794634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4970 / 10000 Time: 2.48 ps
Potential Energy QM region: -2899523.8381799976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8381799976 kJ/mol
Kinetic Energy: 37.99940288066864 kJ/mol
Temperature: 190.42823644480688 K
Total Energy: -2899485.838777117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4972 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899519.5392722883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5392722883 kJ/mol
Kinetic Energy: 33.5078986287117 kJ/mol
Temperature: 167.91974502533694 K
Total Energy: -2899486.0313736596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4974 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899515.422801447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.422801447 kJ/mol
Kinetic Energy: 29.78351604938507 kJ/mol
Temperature: 149.25556736301542 K
Total Energy: -2899485.6392853977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4976 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899516.435588263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.435588263 kJ/mol
Kinetic Energy: 30.577074319124222 kJ/mol
Temperature: 153.2323641115637 K
Total Energy: -2899485.858513944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4978 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899521.579297569 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.579297569 kJ/mol
Kinetic Energy: 35.84129099547863 kJ/mol
Temperature: 179.61318649157772 K
Total Energy: -2899485.7380065736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4980 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899524.773542626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.773542626 kJ/mol
Kinetic Energy: 39.32428267225623 kJ/mol
Temperature: 197.06767030658835 K
Total Energy: -2899485.4492599536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4982 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899521.775607205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.775607205 kJ/mol
Kinetic Energy: 37.50935904495418 kJ/mol
Temperature: 187.972456186659 K
Total Energy: -2899484.26624816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4984 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899516.906423873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.906423873 kJ/mol
Kinetic Energy: 32.05341352522373 kJ/mol
Temperature: 160.63081382654272 K
Total Energy: -2899484.8530103476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4986 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899517.853554526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.853554526 kJ/mol
Kinetic Energy: 33.03240284323692 kJ/mol
Temperature: 165.536870111506 K
Total Energy: -2899484.8211516826 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4988 / 10000 Time: 2.49 ps
Potential Energy QM region: -2899524.1307873665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1307873665 kJ/mol
Kinetic Energy: 38.389620542526245 kJ/mol
Temperature: 192.38375299359356 K
Total Energy: -2899485.741166824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4990 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899527.9936390794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9936390794 kJ/mol
Kinetic Energy: 43.20979085564613 kJ/mol
Temperature: 216.53930446300868 K
Total Energy: -2899484.7838482237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4992 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899525.885112307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.885112307 kJ/mol
Kinetic Energy: 40.95799598097801 kJ/mol
Temperature: 205.2547764359472 K
Total Energy: -2899484.927116326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4994 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899521.6111410437 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6111410437 kJ/mol
Kinetic Energy: 36.63456830382347 kJ/mol
Temperature: 183.58857524476892 K
Total Energy: -2899484.97657274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4996 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899520.804478382 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.804478382 kJ/mol
Kinetic Energy: 35.346442356705666 kJ/mol
Temperature: 177.13332769262306 K
Total Energy: -2899485.4580360255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 4998 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899523.93573662 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.93573662 kJ/mol
Kinetic Energy: 37.93480223417282 kJ/mol
Temperature: 190.10450011600125 K
Total Energy: -2899486.0009343857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5000 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899526.495272147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.495272147 kJ/mol
Kinetic Energy: 40.73548260331154 kJ/mol
Temperature: 204.13968443759478 K
Total Energy: -2899485.7597895437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5002 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899523.073335055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.073335055 kJ/mol
Kinetic Energy: 36.557961001992226 kJ/mol
Temperature: 183.2046693862392 K
Total Energy: -2899486.515374053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5004 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899515.828687869 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.828687869 kJ/mol
Kinetic Energy: 30.26169592142105 kJ/mol
Temperature: 151.65189316900694 K
Total Energy: -2899485.5669919476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5006 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899512.5375798317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.5375798317 kJ/mol
Kinetic Energy: 27.02902165055275 kJ/mol
Temperature: 135.45183701720038 K
Total Energy: -2899485.508558181 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5008 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899515.820462773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.820462773 kJ/mol
Kinetic Energy: 29.358522437512875 kJ/mol
Temperature: 147.1257764222661 K
Total Energy: -2899486.4619403356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5010 / 10000 Time: 2.5 ps
Potential Energy QM region: -2899520.013210563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.013210563 kJ/mol
Kinetic Energy: 33.07824743539095 kJ/mol
Temperature: 165.76661332252007 K
Total Energy: -2899486.9349631276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5012 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899520.159517485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.159517485 kJ/mol
Kinetic Energy: 32.8275174126029 kJ/mol
Temperature: 164.51011789249364 K
Total Energy: -2899487.3320000726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5014 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899518.179197718 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.179197718 kJ/mol
Kinetic Energy: 31.822329990565777 kJ/mol
Temperature: 159.47277378800482 K
Total Energy: -2899486.3568677274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5016 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899519.1020771284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1020771284 kJ/mol
Kinetic Energy: 32.654993668198586 kJ/mol
Temperature: 163.64554134914795 K
Total Energy: -2899486.44708346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5018 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899525.184708918 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.184708918 kJ/mol
Kinetic Energy: 38.68841148912907 kJ/mol
Temperature: 193.8810984441505 K
Total Energy: -2899486.496297429 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5020 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899532.4240717925 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4240717925 kJ/mol
Kinetic Energy: 46.6395044028759 kJ/mol
Temperature: 233.72679302331142 K
Total Energy: -2899485.7845673896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5022 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899534.100599126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.100599126 kJ/mol
Kinetic Energy: 49.23060081899166 kJ/mol
Temperature: 246.71167919452017 K
Total Energy: -2899484.869998307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5024 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899528.721006038 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.721006038 kJ/mol
Kinetic Energy: 44.56594476103783 kJ/mol
Temperature: 223.33546379641905 K
Total Energy: -2899484.155061277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5026 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899523.7227383084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7227383084 kJ/mol
Kinetic Energy: 39.08532115444541 kJ/mol
Temperature: 195.87015095193453 K
Total Energy: -2899484.637417154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5028 / 10000 Time: 2.51 ps
Potential Energy QM region: -2899524.247787308 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.247787308 kJ/mol
Kinetic Energy: 39.79037044942379 kJ/mol
Temperature: 199.40339841561217 K
Total Energy: -2899484.4574168585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5030 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899525.492140625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.492140625 kJ/mol
Kinetic Energy: 40.66637593507767 kJ/mol
Temperature: 203.79336686519295 K
Total Energy: -2899484.82576469 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5032 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899521.95055644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.95055644 kJ/mol
Kinetic Energy: 37.50657060742378 kJ/mol
Temperature: 187.9584823554644 K
Total Energy: -2899484.4439858324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5034 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899515.6841271115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.6841271115 kJ/mol
Kinetic Energy: 31.609386086463928 kJ/mol
Temperature: 158.40563775307473 K
Total Energy: -2899484.074741025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5036 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899512.2606615485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.2606615485 kJ/mol
Kinetic Energy: 27.843693360686302 kJ/mol
Temperature: 139.53444056571902 K
Total Energy: -2899484.416968188 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5038 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899514.777534373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.777534373 kJ/mol
Kinetic Energy: 29.68655528128147 kJ/mol
Temperature: 148.76966319940828 K
Total Energy: -2899485.090979092 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5040 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899520.479849048 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.479849048 kJ/mol
Kinetic Energy: 34.973251074552536 kJ/mol
Temperature: 175.26313625987427 K
Total Energy: -2899485.5065979734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5042 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899523.1136366627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1136366627 kJ/mol
Kinetic Energy: 37.3573669269681 kJ/mol
Temperature: 187.21077077090408 K
Total Energy: -2899485.7562697357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5044 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899519.5185170313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.5185170313 kJ/mol
Kinetic Energy: 34.39657483994961 kJ/mol
Temperature: 172.3732108918382 K
Total Energy: -2899485.1219421914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5046 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899515.3612440964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.3612440964 kJ/mol
Kinetic Energy: 29.056387186050415 kJ/mol
Temperature: 145.61167149581544 K
Total Energy: -2899486.3048569104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5048 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899516.6514213285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6514213285 kJ/mol
Kinetic Energy: 30.327441483736038 kJ/mol
Temperature: 151.98136706955827 K
Total Energy: -2899486.323979845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5050 / 10000 Time: 2.52 ps
Potential Energy QM region: -2899520.350397987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.350397987 kJ/mol
Kinetic Energy: 34.00694361329079 kJ/mol
Temperature: 170.4206331739864 K
Total Energy: -2899486.3434543735 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5052 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899519.57246711 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.57246711 kJ/mol
Kinetic Energy: 32.802949637174606 kJ/mol
Temperature: 164.38700021712188 K
Total Energy: -2899486.769517473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5054 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899514.233414224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.233414224 kJ/mol
Kinetic Energy: 27.30134406685829 kJ/mol
Temperature: 136.81653944803344 K
Total Energy: -2899486.932070157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5056 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899510.0919810953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.0919810953 kJ/mol
Kinetic Energy: 23.31221103668213 kJ/mol
Temperature: 116.82560510978288 K
Total Energy: -2899486.7797700586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5058 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899511.2652380224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.2652380224 kJ/mol
Kinetic Energy: 24.518228694796562 kJ/mol
Temperature: 122.86937944163856 K
Total Energy: -2899486.7470093276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5060 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899517.249503058 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.249503058 kJ/mol
Kinetic Energy: 29.98002089560032 kJ/mol
Temperature: 150.24032155599946 K
Total Energy: -2899487.2694821623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5062 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899523.0057189343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0057189343 kJ/mol
Kinetic Energy: 36.13253206014633 kJ/mol
Temperature: 181.07269685544168 K
Total Energy: -2899486.873186874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5064 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899523.316833484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.316833484 kJ/mol
Kinetic Energy: 36.19307278096676 kJ/mol
Temperature: 181.37608748331905 K
Total Energy: -2899487.123760703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5066 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899520.5493978052 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5493978052 kJ/mol
Kinetic Energy: 33.52616247534752 kJ/mol
Temperature: 168.01127151896313 K
Total Energy: -2899487.02323533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5068 / 10000 Time: 2.53 ps
Potential Energy QM region: -2899521.913606802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.913606802 kJ/mol
Kinetic Energy: 35.322067975997925 kJ/mol
Temperature: 177.0111791855219 K
Total Energy: -2899486.591538826 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5070 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899527.4030678724 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4030678724 kJ/mol
Kinetic Energy: 40.81786823272705 kJ/mol
Temperature: 204.55254750723984 K
Total Energy: -2899486.5851996397 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5072 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899530.384714056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.384714056 kJ/mol
Kinetic Energy: 43.953983426094055 kJ/mol
Temperature: 220.26871250688666 K
Total Energy: -2899486.4307306297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5074 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899528.155742073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.155742073 kJ/mol
Kinetic Energy: 43.36979019641876 kJ/mol
Temperature: 217.34111685967568 K
Total Energy: -2899484.7859518765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5076 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899523.7623100174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7623100174 kJ/mol
Kinetic Energy: 39.74115979671478 kJ/mol
Temperature: 199.15678670334125 K
Total Energy: -2899484.0211502207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.6880051456968345 kJ/mol
Step: 5078 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899521.98822948 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.98822948 kJ/mol
Kinetic Energy: 38.27144372463226 kJ/mol
Temperature: 191.79152781861168 K
Total Energy: -2899483.7167857555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5080 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899524.507680302 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.507680302 kJ/mol
Kinetic Energy: 41.48916244506836 kJ/mol
Temperature: 207.91663650077487 K
Total Energy: -2899483.018517857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5082 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899527.924467614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.924467614 kJ/mol
Kinetic Energy: 45.231015890836716 kJ/mol
Temperature: 226.66836675691235 K
Total Energy: -2899482.693451723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5084 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899527.337570456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.337570456 kJ/mol
Kinetic Energy: 43.87081402540207 kJ/mol
Temperature: 219.85192168652344 K
Total Energy: -2899483.4667564305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5086 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899522.5946731875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5946731875 kJ/mol
Kinetic Energy: 39.64311417937279 kJ/mol
Temperature: 198.66544598253543 K
Total Energy: -2899482.951559008 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5088 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899519.3902316755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.3902316755 kJ/mol
Kinetic Energy: 35.31905925273895 kJ/mol
Temperature: 176.99610142585405 K
Total Energy: -2899484.0711724227 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5090 / 10000 Time: 2.54 ps
Potential Energy QM region: -2899521.2021022076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2021022076 kJ/mol
Kinetic Energy: 37.221385568380356 kJ/mol
Temperature: 186.52932084426837 K
Total Energy: -2899483.980716639 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5092 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899522.9133087676 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9133087676 kJ/mol
Kinetic Energy: 38.245757445693016 kJ/mol
Temperature: 191.66280493276554 K
Total Energy: -2899484.667551322 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5094 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899520.0704765944 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0704765944 kJ/mol
Kinetic Energy: 36.08907473087311 kJ/mol
Temperature: 180.85491704979344 K
Total Energy: -2899483.9814018635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5096 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899514.7683875957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.7683875957 kJ/mol
Kinetic Energy: 29.922004729509354 kJ/mol
Temperature: 149.9495823507365 K
Total Energy: -2899484.846382866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5098 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899511.941655618 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.941655618 kJ/mol
Kinetic Energy: 25.983886539936066 kJ/mol
Temperature: 130.2143011383792 K
Total Energy: -2899485.957769078 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5100 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899513.7269078963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.7269078963 kJ/mol
Kinetic Energy: 27.674644887447357 kJ/mol
Temperature: 138.68727981601796 K
Total Energy: -2899486.052263009 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5102 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899517.7740126266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.7740126266 kJ/mol
Kinetic Energy: 31.390519201755524 kJ/mol
Temperature: 157.30881960037706 K
Total Energy: -2899486.383493425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5104 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899519.3534708074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.3534708074 kJ/mol
Kinetic Energy: 33.62141966819763 kJ/mol
Temperature: 168.4886384739149 K
Total Energy: -2899485.732051139 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5106 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899517.7502863375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.7502863375 kJ/mol
Kinetic Energy: 31.414071530103683 kJ/mol
Temperature: 157.4268485169259 K
Total Energy: -2899486.3362148074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5108 / 10000 Time: 2.55 ps
Potential Energy QM region: -2899517.971311881 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.971311881 kJ/mol
Kinetic Energy: 30.795204401016235 kJ/mol
Temperature: 154.32548988884767 K
Total Energy: -2899487.17610748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5110 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899524.0008676853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0008676853 kJ/mol
Kinetic Energy: 35.94475054740906 kJ/mol
Temperature: 180.13165832334178 K
Total Energy: -2899488.056117138 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5112 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899530.834256939 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.834256939 kJ/mol
Kinetic Energy: 41.603448539972305 kJ/mol
Temperature: 208.48936390838878 K
Total Energy: -2899489.230808399 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5114 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899532.7682125573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7682125573 kJ/mol
Kinetic Energy: 43.36213976144791 kJ/mol
Temperature: 217.30277786671542 K
Total Energy: -2899489.406072796 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.583061484127686 kJ/mol
Step: 5116 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899530.428173094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.428173094 kJ/mol
Kinetic Energy: 41.343487322330475 kJ/mol
Temperature: 207.18660774732388 K
Total Energy: -2899489.0846857717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5118 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899528.4737599413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4737599413 kJ/mol
Kinetic Energy: 40.10409098863602 kJ/mol
Temperature: 200.97556125212586 K
Total Energy: -2899488.3696689527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5120 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899529.6817358714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6817358714 kJ/mol
Kinetic Energy: 41.94821947813034 kJ/mol
Temperature: 210.21713110349532 K
Total Energy: -2899487.733516393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5122 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899532.2977968105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2977968105 kJ/mol
Kinetic Energy: 44.78014104068279 kJ/mol
Temperature: 224.40887592118116 K
Total Energy: -2899487.51765577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5124 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899531.7351487726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7351487726 kJ/mol
Kinetic Energy: 42.52412039041519 kJ/mol
Temperature: 213.10317106148506 K
Total Energy: -2899489.211028382 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5126 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899526.0778352926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0778352926 kJ/mol
Kinetic Energy: 36.85687532275915 kJ/mol
Temperature: 184.70263310768235 K
Total Energy: -2899489.22095997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5128 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899520.1167137967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.1167137967 kJ/mol
Kinetic Energy: 30.44489960372448 kJ/mol
Temperature: 152.56999059913747 K
Total Energy: -2899489.671814193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5130 / 10000 Time: 2.56 ps
Potential Energy QM region: -2899519.665702173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.665702173 kJ/mol
Kinetic Energy: 29.43805131316185 kJ/mol
Temperature: 147.52432330427456 K
Total Energy: -2899490.22765086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5132 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899542.3585080463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.3585080463 kJ/mol
Kinetic Energy: 58.30310124158859 kJ/mol
Temperature: 292.17713719251435 K
Total Energy: -2899484.0554068047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5134 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899537.6679299227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6679299227 kJ/mol
Kinetic Energy: 52.274725407361984 kJ/mol
Temperature: 261.9668472481355 K
Total Energy: -2899485.3932045153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5136 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899532.169232507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.169232507 kJ/mol
Kinetic Energy: 46.2981895506382 kJ/mol
Temperature: 232.01634547790775 K
Total Energy: -2899485.871042956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5138 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899526.9052722333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9052722333 kJ/mol
Kinetic Energy: 40.90404251217842 kJ/mol
Temperature: 204.98439682114508 K
Total Energy: -2899486.001229721 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5140 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899521.071816947 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.071816947 kJ/mol
Kinetic Energy: 34.70616199076176 kJ/mol
Temperature: 173.9246598801359 K
Total Energy: -2899486.365654956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5142 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899514.712741073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.712741073 kJ/mol
Kinetic Energy: 28.166805908083916 kJ/mol
Temperature: 141.15367002485925 K
Total Energy: -2899486.545935165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5144 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899509.45956127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.45956127 kJ/mol
Kinetic Energy: 22.69783529639244 kJ/mol
Temperature: 113.74675439454293 K
Total Energy: -2899486.761725974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5146 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899507.0508484114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.0508484114 kJ/mol
Kinetic Energy: 20.8304083943367 kJ/mol
Temperature: 104.38842808702684 K
Total Energy: -2899486.220440017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5148 / 10000 Time: 2.57 ps
Potential Energy QM region: -2899507.6000047936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899507.6000047936 kJ/mol
Kinetic Energy: 22.143106877803802 kJ/mol
Temperature: 110.96681717317698 K
Total Energy: -2899485.456897916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5150 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899509.4919466088 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.4919466088 kJ/mol
Kinetic Energy: 24.644503355026245 kJ/mol
Temperature: 123.5021857236404 K
Total Energy: -2899484.8474432537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5152 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899510.8380099307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.8380099307 kJ/mol
Kinetic Energy: 25.784772753715515 kJ/mol
Temperature: 129.2164726387867 K
Total Energy: -2899485.053237177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5154 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899511.6946299192 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.6946299192 kJ/mol
Kinetic Energy: 26.7058524787426 kJ/mol
Temperature: 133.83232379341646 K
Total Energy: -2899484.9887774405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5156 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899513.3850654773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.3850654773 kJ/mol
Kinetic Energy: 28.032918974757195 kJ/mol
Temperature: 140.48271599233203 K
Total Energy: -2899485.3521465026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5158 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899516.5076275948 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.5076275948 kJ/mol
Kinetic Energy: 31.070066422224045 kJ/mol
Temperature: 155.70291916395044 K
Total Energy: -2899485.4375611725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5160 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899519.4189438694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4189438694 kJ/mol
Kinetic Energy: 33.9742277264595 kJ/mol
Temperature: 170.2566824757985 K
Total Energy: -2899485.444716143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5162 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899520.815518593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.815518593 kJ/mol
Kinetic Energy: 35.87688910961151 kJ/mol
Temperature: 179.79158103415443 K
Total Energy: -2899484.9386294833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5164 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899521.0849649278 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0849649278 kJ/mol
Kinetic Energy: 36.19402062892914 kJ/mol
Temperature: 181.3808374794298 K
Total Energy: -2899484.890944299 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5166 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899521.8645462096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8645462096 kJ/mol
Kinetic Energy: 37.78547912836075 kJ/mol
Temperature: 189.35619004940492 K
Total Energy: -2899484.079067081 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5168 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899523.674357133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.674357133 kJ/mol
Kinetic Energy: 39.19363847374916 kJ/mol
Temperature: 196.41296674712524 K
Total Energy: -2899484.4807186592 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5170 / 10000 Time: 2.58 ps
Potential Energy QM region: -2899525.6114982953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6114982953 kJ/mol
Kinetic Energy: 41.830785471946 kJ/mol
Temperature: 209.62862841658313 K
Total Energy: -2899483.7807128234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5172 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899525.7485015416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7485015416 kJ/mol
Kinetic Energy: 42.54515105485916 kJ/mol
Temperature: 213.20856304235127 K
Total Energy: -2899483.2033504867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5174 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899523.567600711 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.567600711 kJ/mol
Kinetic Energy: 40.65681488625705 kJ/mol
Temperature: 203.74545312109572 K
Total Energy: -2899482.9107858245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5176 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899521.258082753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.258082753 kJ/mol
Kinetic Energy: 37.638401344418526 kJ/mol
Temperature: 188.61913207235506 K
Total Energy: -2899483.6196814086 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5178 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899520.544028887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.544028887 kJ/mol
Kinetic Energy: 36.678786151111126 kJ/mol
Temperature: 183.81016627094417 K
Total Energy: -2899483.865242736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5180 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899520.850522022 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.850522022 kJ/mol
Kinetic Energy: 36.623706206679344 kJ/mol
Temperature: 183.5341414945928 K
Total Energy: -2899484.2268158155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5182 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899520.676738009 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.676738009 kJ/mol
Kinetic Energy: 35.95546592772007 kJ/mol
Temperature: 180.1853568243911 K
Total Energy: -2899484.721272081 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5184 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899519.76420993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.76420993 kJ/mol
Kinetic Energy: 35.19891908764839 kJ/mol
Temperature: 176.3940372345764 K
Total Energy: -2899484.565290842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5186 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899519.0898331865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.0898331865 kJ/mol
Kinetic Energy: 34.867812529206276 kJ/mol
Temperature: 174.73474700316285 K
Total Energy: -2899484.2220206573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5188 / 10000 Time: 2.59 ps
Potential Energy QM region: -2899520.2514311518 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2514311518 kJ/mol
Kinetic Energy: 36.84694316238165 kJ/mol
Temperature: 184.65285959437966 K
Total Energy: -2899483.4044879894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5190 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899522.856620168 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.856620168 kJ/mol
Kinetic Energy: 39.519144773483276 kJ/mol
Temperature: 198.04419213255298 K
Total Energy: -2899483.3374753944 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5192 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899524.8054992734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8054992734 kJ/mol
Kinetic Energy: 41.76491115987301 kJ/mol
Temperature: 209.2985093061732 K
Total Energy: -2899483.0405881135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5194 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899524.6278313 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6278313 kJ/mol
Kinetic Energy: 41.775721698999405 kJ/mol
Temperature: 209.35268468117377 K
Total Energy: -2899482.852109601 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5196 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899523.156614161 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.156614161 kJ/mol
Kinetic Energy: 40.86633598804474 kJ/mol
Temperature: 204.79543630206038 K
Total Energy: -2899482.290278173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5198 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899522.439566732 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.439566732 kJ/mol
Kinetic Energy: 40.417501628398895 kJ/mol
Temperature: 202.54617107461456 K
Total Energy: -2899482.0220651035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5200 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899522.6073109866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6073109866 kJ/mol
Kinetic Energy: 40.46806275844574 kJ/mol
Temperature: 202.7995504989627 K
Total Energy: -2899482.139248228 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5202 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899522.2055066684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2055066684 kJ/mol
Kinetic Energy: 39.92098826169968 kJ/mol
Temperature: 200.05796974448506 K
Total Energy: -2899482.2845184067 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5204 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899520.674038587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.674038587 kJ/mol
Kinetic Energy: 38.62533986568451 kJ/mol
Temperature: 193.56502458214862 K
Total Energy: -2899482.0486987215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5206 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899518.4691365296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4691365296 kJ/mol
Kinetic Energy: 36.062434792518616 kJ/mol
Temperature: 180.72141504462311 K
Total Energy: -2899482.406701737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5208 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899516.785808902 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.785808902 kJ/mol
Kinetic Energy: 34.84122510254383 kJ/mol
Temperature: 174.6015081523621 K
Total Energy: -2899481.944583799 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5210 / 10000 Time: 2.6 ps
Potential Energy QM region: -2899516.43500634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.43500634 kJ/mol
Kinetic Energy: 34.43707209825516 kJ/mol
Temperature: 172.57615675138743 K
Total Energy: -2899481.997934242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5212 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899516.585039043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.585039043 kJ/mol
Kinetic Energy: 33.18415650725365 kJ/mol
Temperature: 166.29736055140825 K
Total Energy: -2899483.4008825356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5214 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899515.7260397426 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.7260397426 kJ/mol
Kinetic Energy: 31.60131059959531 kJ/mol
Temperature: 158.36516867708283 K
Total Energy: -2899484.124729143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5216 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899514.2538376777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.2538376777 kJ/mol
Kinetic Energy: 29.988022656179965 kJ/mol
Temperature: 150.2804211638912 K
Total Energy: -2899484.2658150215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5218 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899513.5486816554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.5486816554 kJ/mol
Kinetic Energy: 30.208079017698765 kJ/mol
Temperature: 151.38320019897452 K
Total Energy: -2899483.3406026377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5220 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899514.31398295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.31398295 kJ/mol
Kinetic Energy: 30.709869638085365 kJ/mol
Temperature: 153.89784768448482 K
Total Energy: -2899483.604113312 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5222 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899516.0345860147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.0345860147 kJ/mol
Kinetic Energy: 33.60056222975254 kJ/mol
Temperature: 168.38411458883365 K
Total Energy: -2899482.434023785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5224 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899517.538310841 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.538310841 kJ/mol
Kinetic Energy: 35.47784760594368 kJ/mol
Temperature: 177.79184514224107 K
Total Energy: -2899482.0604632352 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5226 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899518.241631855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.241631855 kJ/mol
Kinetic Energy: 37.20488113164902 kJ/mol
Temperature: 186.44661136617123 K
Total Energy: -2899481.036750723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5228 / 10000 Time: 2.61 ps
Potential Energy QM region: -2899518.3136623986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.3136623986 kJ/mol
Kinetic Energy: 37.22001180797815 kJ/mol
Temperature: 186.52243645265014 K
Total Energy: -2899481.0936505906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5230 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899518.515168254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.515168254 kJ/mol
Kinetic Energy: 38.11752039566636 kJ/mol
Temperature: 191.02016443233063 K
Total Energy: -2899480.397647858 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5232 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899518.6062357347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6062357347 kJ/mol
Kinetic Energy: 36.801506362855434 kJ/mol
Temperature: 184.42515997418707 K
Total Energy: -2899481.804729372 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5234 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899517.618008167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.618008167 kJ/mol
Kinetic Energy: 35.922602877020836 kJ/mol
Temperature: 180.02066863682924 K
Total Energy: -2899481.69540529 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5236 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899514.8175804634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.8175804634 kJ/mol
Kinetic Energy: 32.0180409103632 kJ/mol
Temperature: 160.45354933932205 K
Total Energy: -2899482.799539553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.5880694475572437 kJ/mol
Step: 5238 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899511.360896675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.360896675 kJ/mol
Kinetic Energy: 29.51001639664173 kJ/mol
Temperature: 147.88496539056504 K
Total Energy: -2899481.8508802783 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5240 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899509.212386142 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.212386142 kJ/mol
Kinetic Energy: 27.573474809527397 kJ/mol
Temperature: 138.18028133554756 K
Total Energy: -2899481.6389113325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5242 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899508.8650401765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.8650401765 kJ/mol
Kinetic Energy: 27.11674854159355 kJ/mol
Temperature: 135.89146700828596 K
Total Energy: -2899481.748291635 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5244 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899509.9338854253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.9338854253 kJ/mol
Kinetic Energy: 27.458785846829414 kJ/mol
Temperature: 137.60553501716865 K
Total Energy: -2899482.4750995785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5246 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899511.67232152 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.67232152 kJ/mol
Kinetic Energy: 29.363168120384216 kJ/mol
Temperature: 147.14905755642104 K
Total Energy: -2899482.3091533994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5248 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899513.7901003268 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.7901003268 kJ/mol
Kinetic Energy: 32.30378717184067 kJ/mol
Temperature: 161.88552333151165 K
Total Energy: -2899481.486313155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5250 / 10000 Time: 2.62 ps
Potential Energy QM region: -2899516.827002365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.827002365 kJ/mol
Kinetic Energy: 35.256048411130905 kJ/mol
Temperature: 176.6803321627947 K
Total Energy: -2899481.570953954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5252 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899520.7972773123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7972773123 kJ/mol
Kinetic Energy: 39.06365668773651 kJ/mol
Temperature: 195.7615827672752 K
Total Energy: -2899481.7336206245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5254 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899524.522911046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.522911046 kJ/mol
Kinetic Energy: 42.72739586234093 kJ/mol
Temperature: 214.12185521694047 K
Total Energy: -2899481.795515184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5256 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899526.7435663417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7435663417 kJ/mol
Kinetic Energy: 44.61188566684723 kJ/mol
Temperature: 223.5656896686896 K
Total Energy: -2899482.131680675 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5258 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899527.5884693693 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5884693693 kJ/mol
Kinetic Energy: 46.03653085231781 kJ/mol
Temperature: 230.70508265022409 K
Total Energy: -2899481.551938517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5260 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899527.9204157284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9204157284 kJ/mol
Kinetic Energy: 45.68371021747589 kJ/mol
Temperature: 228.93697562271964 K
Total Energy: -2899482.236705511 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5262 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899528.207970187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.207970187 kJ/mol
Kinetic Energy: 46.805271089076996 kJ/mol
Temperature: 234.55750759568784 K
Total Energy: -2899481.402699098 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5264 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899527.9585894793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9585894793 kJ/mol
Kinetic Energy: 47.4085508286953 kJ/mol
Temperature: 237.5807523887485 K
Total Energy: -2899480.5500386506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5266 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899526.9882552526 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9882552526 kJ/mol
Kinetic Energy: 47.36798185110092 kJ/mol
Temperature: 237.37744711887555 K
Total Energy: -2899479.6202734015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5268 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899525.20814703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.20814703 kJ/mol
Kinetic Energy: 44.859149158000946 kJ/mol
Temperature: 224.80481310190393 K
Total Energy: -2899480.348997872 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5270 / 10000 Time: 2.63 ps
Potential Energy QM region: -2899523.2528116335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.2528116335 kJ/mol
Kinetic Energy: 42.82357509434223 kJ/mol
Temperature: 214.60384283106535 K
Total Energy: -2899480.429236539 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5272 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899521.5789732495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5789732495 kJ/mol
Kinetic Energy: 42.38568130135536 kJ/mol
Temperature: 212.4094045918519 K
Total Energy: -2899479.193291948 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5274 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899519.967461235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.967461235 kJ/mol
Kinetic Energy: 41.59628129005432 kJ/mol
Temperature: 208.45344632393812 K
Total Energy: -2899478.371179945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 1.3036004099027942 kJ/mol
Step: 5276 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899517.6394593823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6394593823 kJ/mol
Kinetic Energy: 38.74675604701042 kJ/mol
Temperature: 194.17348333499706 K
Total Energy: -2899478.8927033353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5278 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899514.5980638927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.5980638927 kJ/mol
Kinetic Energy: 35.253965482115746 kJ/mol
Temperature: 176.66989388037638 K
Total Energy: -2899479.3440984106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5280 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899512.0372417183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.0372417183 kJ/mol
Kinetic Energy: 32.58150255680084 kJ/mol
Temperature: 163.27725180570985 K
Total Energy: -2899479.4557391615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5282 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899510.915046215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.915046215 kJ/mol
Kinetic Energy: 31.23228206112981 kJ/mol
Temperature: 156.5158382021153 K
Total Energy: -2899479.682764154 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5284 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899511.3472785116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.3472785116 kJ/mol
Kinetic Energy: 31.345904015004635 kJ/mol
Temperature: 157.08523736782703 K
Total Energy: -2899480.0013744966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5286 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899512.9454071675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.9454071675 kJ/mol
Kinetic Energy: 32.0058559179306 kJ/mol
Temperature: 160.39248610032016 K
Total Energy: -2899480.9395512496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5288 / 10000 Time: 2.64 ps
Potential Energy QM region: -2899514.802179447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.802179447 kJ/mol
Kinetic Energy: 34.01679374277592 kJ/mol
Temperature: 170.46999560193026 K
Total Energy: -2899480.785385704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5290 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899516.126460261 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.126460261 kJ/mol
Kinetic Energy: 35.06815504282713 kJ/mol
Temperature: 175.73873308351116 K
Total Energy: -2899481.0583052184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5292 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899517.197390707 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.197390707 kJ/mol
Kinetic Energy: 36.14690447039902 kJ/mol
Temperature: 181.14472200663883 K
Total Energy: -2899481.050486237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5294 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899518.5493143303 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.5493143303 kJ/mol
Kinetic Energy: 37.75934688746929 kJ/mol
Temperature: 189.22523229296493 K
Total Energy: -2899480.789967443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5296 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899519.2599048675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2599048675 kJ/mol
Kinetic Energy: 38.767721965909004 kJ/mol
Temperature: 194.27855085339567 K
Total Energy: -2899480.4921829016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5298 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899518.7589717703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.7589717703 kJ/mol
Kinetic Energy: 38.15586280822754 kJ/mol
Temperature: 191.21231160969532 K
Total Energy: -2899480.603108962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 1.3459370530518717 kJ/mol
Step: 5300 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899517.420999746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.420999746 kJ/mol
Kinetic Energy: 37.40710753202438 kJ/mol
Temperature: 187.46003825887783 K
Total Energy: -2899480.013892214 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5302 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899516.0837228848 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.0837228848 kJ/mol
Kinetic Energy: 36.37615728378296 kJ/mol
Temperature: 182.29358766354952 K
Total Energy: -2899479.707565601 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5304 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899515.794175397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.794175397 kJ/mol
Kinetic Energy: 35.85926640033722 kJ/mol
Temperature: 179.70326750304392 K
Total Energy: -2899479.934908997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5306 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899516.799429268 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.799429268 kJ/mol
Kinetic Energy: 36.66827130317688 kJ/mol
Temperature: 183.7574727074455 K
Total Energy: -2899480.131157965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5308 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899518.4113620445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4113620445 kJ/mol
Kinetic Energy: 37.9139387011528 kJ/mol
Temperature: 189.99994568888337 K
Total Energy: -2899480.4974233434 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5310 / 10000 Time: 2.65 ps
Potential Energy QM region: -2899520.2230094983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2230094983 kJ/mol
Kinetic Energy: 39.41005861759186 kJ/mol
Temperature: 197.49752342956884 K
Total Energy: -2899480.8129508807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5312 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899522.3237735885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3237735885 kJ/mol
Kinetic Energy: 41.922806799411774 kJ/mol
Temperature: 210.08977932360256 K
Total Energy: -2899480.400966789 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5314 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899525.1315218294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1315218294 kJ/mol
Kinetic Energy: 44.3528756685555 kJ/mol
Temperature: 222.267700398933 K
Total Energy: -2899480.778646161 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5316 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899527.823036584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.823036584 kJ/mol
Kinetic Energy: 47.51995828747749 kJ/mol
Temperature: 238.139053948626 K
Total Energy: -2899480.3030782966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5318 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899528.573565825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.573565825 kJ/mol
Kinetic Energy: 47.94039338827133 kJ/mol
Temperature: 240.2460006034219 K
Total Energy: -2899480.6331724366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5320 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899526.97310565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.97310565 kJ/mol
Kinetic Energy: 46.90377390384674 kJ/mol
Temperature: 235.0511394919668 K
Total Energy: -2899480.069331746 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5322 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899524.5826199935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5826199935 kJ/mol
Kinetic Energy: 44.95145109295845 kJ/mol
Temperature: 225.2673702307514 K
Total Energy: -2899479.6311689005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5324 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899522.85247749 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.85247749 kJ/mol
Kinetic Energy: 42.83673952519894 kJ/mol
Temperature: 214.66981437697925 K
Total Energy: -2899480.015737965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5326 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899521.393395985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.393395985 kJ/mol
Kinetic Energy: 41.94482985138893 kJ/mol
Temperature: 210.20014450387427 K
Total Energy: -2899479.4485661336 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5328 / 10000 Time: 2.66 ps
Potential Energy QM region: -2899519.51033986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.51033986 kJ/mol
Kinetic Energy: 39.45910167694092 kJ/mol
Temperature: 197.74329527316934 K
Total Energy: -2899480.051238183 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5330 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899516.8417340517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.8417340517 kJ/mol
Kinetic Energy: 37.52916759252548 kJ/mol
Temperature: 188.07172371442468 K
Total Energy: -2899479.312566459 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5332 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899514.535457695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.535457695 kJ/mol
Kinetic Energy: 34.03670136630535 kJ/mol
Temperature: 170.56975963381313 K
Total Energy: -2899480.4987563286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5334 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899514.0239644866 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.0239644866 kJ/mol
Kinetic Energy: 31.823142267763615 kJ/mol
Temperature: 159.47684439181862 K
Total Energy: -2899482.200822219 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5336 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899515.1599109066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.1599109066 kJ/mol
Kinetic Energy: 32.81952925026417 kJ/mol
Temperature: 164.470086430121 K
Total Energy: -2899482.3403816563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5338 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899516.1435784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.1435784 kJ/mol
Kinetic Energy: 34.683422937989235 kJ/mol
Temperature: 173.81070657061954 K
Total Energy: -2899481.460155462 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5340 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899516.260268693 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.260268693 kJ/mol
Kinetic Energy: 34.56716649979353 kJ/mol
Temperature: 173.22810508684137 K
Total Energy: -2899481.693102193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5342 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899516.450515116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.450515116 kJ/mol
Kinetic Energy: 34.194044306874275 kJ/mol
Temperature: 171.3582598842953 K
Total Energy: -2899482.256470809 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5344 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899518.0540041123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.0540041123 kJ/mol
Kinetic Energy: 34.83186723291874 kJ/mol
Temperature: 174.55461260994574 K
Total Energy: -2899483.2221368793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5346 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899520.8498070827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8498070827 kJ/mol
Kinetic Energy: 38.08119735121727 kJ/mol
Temperature: 190.83813701157172 K
Total Energy: -2899482.7686097315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5348 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899523.0235623615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0235623615 kJ/mol
Kinetic Energy: 39.79900422692299 kJ/mol
Temperature: 199.44666528030982 K
Total Energy: -2899483.2245581346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5350 / 10000 Time: 2.67 ps
Potential Energy QM region: -2899523.844401556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.844401556 kJ/mol
Kinetic Energy: 40.516959831118584 kJ/mol
Temperature: 203.0445907525068 K
Total Energy: -2899483.327441725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5352 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899523.4597448823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4597448823 kJ/mol
Kinetic Energy: 40.71324945986271 kJ/mol
Temperature: 204.02826641582007 K
Total Energy: -2899482.7464954224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5354 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899522.607132116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.607132116 kJ/mol
Kinetic Energy: 39.96568551659584 kJ/mol
Temperature: 200.28196324908117 K
Total Energy: -2899482.6414465993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5356 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899521.3651535073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3651535073 kJ/mol
Kinetic Energy: 38.85225689411163 kJ/mol
Temperature: 194.70218480749142 K
Total Energy: -2899482.512896613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5358 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899518.905320237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.905320237 kJ/mol
Kinetic Energy: 37.220446318387985 kJ/mol
Temperature: 186.52461393557851 K
Total Energy: -2899481.6848739185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5360 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899514.8590610577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.8590610577 kJ/mol
Kinetic Energy: 33.61673456057906 kJ/mol
Temperature: 168.46515976862682 K
Total Energy: -2899481.242326497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5362 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899510.56649432 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.56649432 kJ/mol
Kinetic Energy: 29.862358279526234 kJ/mol
Temperature: 149.65067322534452 K
Total Energy: -2899480.7041360405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5364 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899508.3559363517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.3559363517 kJ/mol
Kinetic Energy: 28.169617637991905 kJ/mol
Temperature: 141.16776058226665 K
Total Energy: -2899480.1863187137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5366 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899509.0271737813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899509.0271737813 kJ/mol
Kinetic Energy: 28.968442626297474 kJ/mol
Temperature: 145.17095069103704 K
Total Energy: -2899480.058731155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5368 / 10000 Time: 2.68 ps
Potential Energy QM region: -2899511.655423787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.655423787 kJ/mol
Kinetic Energy: 31.963396102190018 kJ/mol
Temperature: 160.17970518224513 K
Total Energy: -2899479.6920276848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5370 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899515.165596016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.165596016 kJ/mol
Kinetic Energy: 35.7567737698555 kJ/mol
Temperature: 179.1896412512706 K
Total Energy: -2899479.4088222464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5372 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899518.862724806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.862724806 kJ/mol
Kinetic Energy: 39.44999982230365 kJ/mol
Temperature: 197.69768271098266 K
Total Energy: -2899479.412724984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.09747930713206818 kJ/mol
Step: 5374 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899523.0764414645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0764414645 kJ/mol
Kinetic Energy: 42.94969951361418 kJ/mol
Temperature: 215.23589620332507 K
Total Energy: -2899480.126741951 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5376 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899527.6429883065 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6429883065 kJ/mol
Kinetic Energy: 47.47190107405186 kJ/mol
Temperature: 237.89822252214717 K
Total Energy: -2899480.1710872324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5378 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899531.0234011984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0234011984 kJ/mol
Kinetic Energy: 51.13339425623417 kJ/mol
Temperature: 256.24723952189515 K
Total Energy: -2899479.890006942 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5380 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899531.5310412506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5310412506 kJ/mol
Kinetic Energy: 52.032489478588104 kJ/mol
Temperature: 260.7529186802356 K
Total Energy: -2899479.498551772 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5382 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899529.5436191787 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5436191787 kJ/mol
Kinetic Energy: 50.075321301817894 kJ/mol
Temperature: 250.9448676037843 K
Total Energy: -2899479.468297877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5384 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899526.9994501965 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9994501965 kJ/mol
Kinetic Energy: 45.38286720216274 kJ/mol
Temperature: 227.42934654147516 K
Total Energy: -2899481.6165829943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5386 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899525.1214317046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1214317046 kJ/mol
Kinetic Energy: 43.88645999133587 kJ/mol
Temperature: 219.93032906859744 K
Total Energy: -2899481.2349717133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5388 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899523.778275596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.778275596 kJ/mol
Kinetic Energy: 42.129119977355 kJ/mol
Temperature: 211.12368648141845 K
Total Energy: -2899481.6491556186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5390 / 10000 Time: 2.69 ps
Potential Energy QM region: -2899522.577631758 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.577631758 kJ/mol
Kinetic Energy: 40.49942220747471 kJ/mol
Temperature: 202.95670361511088 K
Total Energy: -2899482.0782095506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5392 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899521.166436674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.166436674 kJ/mol
Kinetic Energy: 39.71287947893143 kJ/mol
Temperature: 199.01506418579288 K
Total Energy: -2899481.453557195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5394 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899520.214628783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.214628783 kJ/mol
Kinetic Energy: 39.147069811820984 kJ/mol
Temperature: 196.17959497040482 K
Total Energy: -2899481.0675589712 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5396 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899520.379037256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.379037256 kJ/mol
Kinetic Energy: 39.96500772237778 kJ/mol
Temperature: 200.27856658629614 K
Total Energy: -2899480.4140295335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5398 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899521.3770955084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3770955084 kJ/mol
Kinetic Energy: 41.5956834256649 kJ/mol
Temperature: 208.45045021735015 K
Total Energy: -2899479.7814120827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5400 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899521.568377396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.568377396 kJ/mol
Kinetic Energy: 42.084010910242796 kJ/mol
Temperature: 210.89762924244488 K
Total Energy: -2899479.484366486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5402 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899520.3808743623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.3808743623 kJ/mol
Kinetic Energy: 40.603924848139286 kJ/mol
Temperature: 203.4804027276489 K
Total Energy: -2899479.776949514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5404 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899518.788454431 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.788454431 kJ/mol
Kinetic Energy: 38.57985711097717 kJ/mol
Temperature: 193.33709466454522 K
Total Energy: -2899480.20859732 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5406 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899518.281956905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.281956905 kJ/mol
Kinetic Energy: 38.04021629691124 kJ/mol
Temperature: 190.63276668184173 K
Total Energy: -2899480.241740608 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5408 / 10000 Time: 2.7 ps
Potential Energy QM region: -2899519.4298103927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4298103927 kJ/mol
Kinetic Energy: 40.601533591747284 kJ/mol
Temperature: 203.4684193094082 K
Total Energy: -2899478.828276801 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5410 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899521.245493045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.245493045 kJ/mol
Kinetic Energy: 42.17429372668266 kJ/mol
Temperature: 211.35006786549127 K
Total Energy: -2899479.0711993184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5412 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899522.7404500134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.7404500134 kJ/mol
Kinetic Energy: 42.990970715880394 kJ/mol
Temperature: 215.44272056549184 K
Total Energy: -2899479.7494792975 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5414 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899523.894661228 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.894661228 kJ/mol
Kinetic Energy: 42.63710890710354 kJ/mol
Temperature: 213.6693958529389 K
Total Energy: -2899481.257552321 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5416 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899525.545893774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.545893774 kJ/mol
Kinetic Energy: 44.81086580455303 kJ/mol
Temperature: 224.56284840904806 K
Total Energy: -2899480.7350279693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5418 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899527.727984473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.727984473 kJ/mol
Kinetic Energy: 48.230764627456665 kJ/mol
Temperature: 241.70115196898416 K
Total Energy: -2899479.4972198457 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5420 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899528.634988067 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.634988067 kJ/mol
Kinetic Energy: 49.317353546619415 kJ/mol
Temperature: 247.1464273136106 K
Total Energy: -2899479.3176345206 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5422 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899527.000531183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.000531183 kJ/mol
Kinetic Energy: 47.84828054904938 kJ/mol
Temperature: 239.78439109913452 K
Total Energy: -2899479.152250634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5424 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899523.519703305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.519703305 kJ/mol
Kinetic Energy: 44.15747579932213 kJ/mol
Temperature: 221.28848363027723 K
Total Energy: -2899479.3622275055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5426 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899519.929129572 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.929129572 kJ/mol
Kinetic Energy: 40.500076562166214 kJ/mol
Temperature: 202.95998281426841 K
Total Energy: -2899479.42905301 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5428 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899517.247399537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.247399537 kJ/mol
Kinetic Energy: 37.53320437669754 kJ/mol
Temperature: 188.09195344522354 K
Total Energy: -2899479.71419516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5430 / 10000 Time: 2.71 ps
Potential Energy QM region: -2899515.177622522 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.177622522 kJ/mol
Kinetic Energy: 35.1798769980669 kJ/mol
Temperature: 176.29861069462223 K
Total Energy: -2899479.997745524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5432 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899513.481091335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.481091335 kJ/mol
Kinetic Energy: 33.66149218380451 kJ/mol
Temperature: 168.6894557999368 K
Total Energy: -2899479.819599151 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5434 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899513.1081927475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.1081927475 kJ/mol
Kinetic Energy: 33.523300141096115 kJ/mol
Temperature: 167.99692736557415 K
Total Energy: -2899479.5848926064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5436 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899515.218955301 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.218955301 kJ/mol
Kinetic Energy: 36.24968531355262 kJ/mol
Temperature: 181.65979259244548 K
Total Energy: -2899478.9692699877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5438 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899519.8877082206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8877082206 kJ/mol
Kinetic Energy: 40.8376721739769 kJ/mol
Temperature: 204.65179195112512 K
Total Energy: -2899479.0500360467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5440 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899524.7917890633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7917890633 kJ/mol
Kinetic Energy: 45.29346814751625 kJ/mol
Temperature: 226.98133675643655 K
Total Energy: -2899479.4983209157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5442 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899527.712572547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.712572547 kJ/mol
Kinetic Energy: 47.4140699505806 kJ/mol
Temperature: 237.60841062986987 K
Total Energy: -2899480.2985025966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5444 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899528.425259916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.425259916 kJ/mol
Kinetic Energy: 47.302826315164566 kJ/mol
Temperature: 237.0509300459115 K
Total Energy: -2899481.122433601 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5446 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899528.3595009223 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3595009223 kJ/mol
Kinetic Energy: 47.06355673074722 kJ/mol
Temperature: 235.85186686224617 K
Total Energy: -2899481.2959441915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5448 / 10000 Time: 2.72 ps
Potential Energy QM region: -2899528.073069675 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.073069675 kJ/mol
Kinetic Energy: 46.89620715379715 kJ/mol
Temperature: 235.01321987327995 K
Total Energy: -2899481.176862521 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5450 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899526.979440911 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.979440911 kJ/mol
Kinetic Energy: 45.286463499069214 kJ/mol
Temperature: 226.94623402456273 K
Total Energy: -2899481.692977412 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5452 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899524.9365152246 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9365152246 kJ/mol
Kinetic Energy: 43.5252560377121 kJ/mol
Temperature: 218.12021031221934 K
Total Energy: -2899481.411259187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5454 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899522.4621499735 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4621499735 kJ/mol
Kinetic Energy: 40.80576995015144 kJ/mol
Temperature: 204.4919188015173 K
Total Energy: -2899481.6563800233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5456 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899520.595292652 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.595292652 kJ/mol
Kinetic Energy: 38.080685406923294 kJ/mol
Temperature: 190.8355714804931 K
Total Energy: -2899482.514607245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5458 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899519.820476412 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.820476412 kJ/mol
Kinetic Energy: 38.33079269528389 kJ/mol
Temperature: 192.08894617151304 K
Total Energy: -2899481.4896837166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5460 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899520.056205665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.056205665 kJ/mol
Kinetic Energy: 38.18527564406395 kJ/mol
Temperature: 191.3597095694674 K
Total Energy: -2899481.870930021 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5462 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899520.54877433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.54877433 kJ/mol
Kinetic Energy: 38.32226490974426 kJ/mol
Temperature: 192.04621046942347 K
Total Energy: -2899482.22650942 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5464 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899520.7805667003 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7805667003 kJ/mol
Kinetic Energy: 38.89242058992386 kJ/mol
Temperature: 194.9034590692646 K
Total Energy: -2899481.8881461103 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5466 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899542.8976192605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.8976192605 kJ/mol
Kinetic Energy: 43.08051308989525 kJ/mol
Temperature: 215.89144857377863 K
Total Energy: -2899499.8171061706 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5468 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899536.8475711998 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8475711998 kJ/mol
Kinetic Energy: 36.2710961997509 kJ/mol
Temperature: 181.76708999688796 K
Total Energy: -2899500.576475 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5470 / 10000 Time: 2.73 ps
Potential Energy QM region: -2899531.141411179 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.141411179 kJ/mol
Kinetic Energy: 29.973154842853546 kJ/mol
Temperature: 150.20591337542854 K
Total Energy: -2899501.1682563364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5472 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899529.9106238824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9106238824 kJ/mol
Kinetic Energy: 28.611525028944016 kJ/mol
Temperature: 143.38231235812486 K
Total Energy: -2899501.2990988535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5474 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899529.9534126064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9534126064 kJ/mol
Kinetic Energy: 29.030327260494232 kJ/mol
Temperature: 145.48107613669544 K
Total Energy: -2899500.923085346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5476 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899526.740915349 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.740915349 kJ/mol
Kinetic Energy: 26.94094455242157 kJ/mol
Temperature: 135.01045201646843 K
Total Energy: -2899499.799970797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5478 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899520.0700762095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0700762095 kJ/mol
Kinetic Energy: 21.541631519794464 kJ/mol
Temperature: 107.9526147645124 K
Total Energy: -2899498.5284446897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5480 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899514.91412659 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.91412659 kJ/mol
Kinetic Energy: 17.17806924879551 kJ/mol
Temperature: 86.08528515165281 K
Total Energy: -2899497.736057341 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5482 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899517.572229177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.572229177 kJ/mol
Kinetic Energy: 19.69157350063324 kJ/mol
Temperature: 98.68132997575402 K
Total Energy: -2899497.8806556766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5484 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899525.0679731555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0679731555 kJ/mol
Kinetic Energy: 26.90706604719162 kJ/mol
Temperature: 134.84067503274622 K
Total Energy: -2899498.1609071083 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5486 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899528.3449336784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3449336784 kJ/mol
Kinetic Energy: 30.75881165266037 kJ/mol
Temperature: 154.1431131575461 K
Total Energy: -2899497.5861220257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5488 / 10000 Time: 2.74 ps
Potential Energy QM region: -2899525.1643519504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1643519504 kJ/mol
Kinetic Energy: 27.58425724506378 kJ/mol
Temperature: 138.23431587367494 K
Total Energy: -2899497.5800947053 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5490 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899521.5222762646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5222762646 kJ/mol
Kinetic Energy: 23.760981649160385 kJ/mol
Temperature: 119.07455087797982 K
Total Energy: -2899497.7612946155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5492 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899522.150176376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.150176376 kJ/mol
Kinetic Energy: 24.418525636196136 kJ/mol
Temperature: 122.36973270568706 K
Total Energy: -2899497.73165074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5494 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899525.1549708312 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1549708312 kJ/mol
Kinetic Energy: 27.414935141801834 kJ/mol
Temperature: 137.3857838686707 K
Total Energy: -2899497.7400356894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5496 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899525.862507155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.862507155 kJ/mol
Kinetic Energy: 27.844783663749695 kJ/mol
Temperature: 139.53990445393336 K
Total Energy: -2899498.0177234914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5498 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899522.808710545 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.808710545 kJ/mol
Kinetic Energy: 24.915545344352722 kJ/mol
Temperature: 124.86047148913042 K
Total Energy: -2899497.8931652005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5500 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899519.00451027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.00451027 kJ/mol
Kinetic Energy: 22.446192532777786 kJ/mol
Temperature: 112.48568490248482 K
Total Energy: -2899496.558317737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5502 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899519.7811221103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7811221103 kJ/mol
Kinetic Energy: 23.57441508769989 kJ/mol
Temperature: 118.13960088968494 K
Total Energy: -2899496.2067070226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5504 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899526.10177179 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.10177179 kJ/mol
Kinetic Energy: 30.208149760961533 kJ/mol
Temperature: 151.38355471809186 K
Total Energy: -2899495.893622029 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5506 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899531.046126371 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.046126371 kJ/mol
Kinetic Energy: 34.79498526453972 kJ/mol
Temperature: 174.36978422679755 K
Total Energy: -2899496.2511411062 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5508 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899529.5613769037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5613769037 kJ/mol
Kinetic Energy: 33.99557191133499 kJ/mol
Temperature: 170.36364561669194 K
Total Energy: -2899495.5658049923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5510 / 10000 Time: 2.75 ps
Potential Energy QM region: -2899524.8881517784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8881517784 kJ/mol
Kinetic Energy: 30.09851971268654 kJ/mol
Temperature: 150.83416038103016 K
Total Energy: -2899494.7896320657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5512 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899523.3373573693 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3373573693 kJ/mol
Kinetic Energy: 29.223794251680374 kJ/mol
Temperature: 146.4506065805699 K
Total Energy: -2899494.1135631176 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5514 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899525.4581883377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4581883377 kJ/mol
Kinetic Energy: 30.944246858358383 kJ/mol
Temperature: 155.07239352825997 K
Total Energy: -2899494.5139414794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5516 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899527.4109577253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4109577253 kJ/mol
Kinetic Energy: 33.35737904906273 kJ/mol
Temperature: 167.1654390118193 K
Total Energy: -2899494.053578676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5518 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899525.7086941493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7086941493 kJ/mol
Kinetic Energy: 31.153953701257706 kJ/mol
Temperature: 156.1233075225965 K
Total Energy: -2899494.554740448 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5520 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899520.683718767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.683718767 kJ/mol
Kinetic Energy: 26.178417697548866 kJ/mol
Temperature: 131.1891644906825 K
Total Energy: -2899494.5053010695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5522 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899517.8626324516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.8626324516 kJ/mol
Kinetic Energy: 24.10855672508478 kJ/mol
Temperature: 120.81637058362905 K
Total Energy: -2899493.7540757265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5524 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899521.2128703655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2128703655 kJ/mol
Kinetic Energy: 28.43144647963345 kJ/mol
Temperature: 142.47987605736407 K
Total Energy: -2899492.781423886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5526 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899526.236699361 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.236699361 kJ/mol
Kinetic Energy: 32.802455216646194 kJ/mol
Temperature: 164.384522503733 K
Total Energy: -2899493.4342441442 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5528 / 10000 Time: 2.76 ps
Potential Energy QM region: -2899525.6010388457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6010388457 kJ/mol
Kinetic Energy: 31.452347457408905 kJ/mol
Temperature: 157.6186625135277 K
Total Energy: -2899494.1486913883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5530 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899520.095863171 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.095863171 kJ/mol
Kinetic Energy: 26.060591250658035 kJ/mol
Temperature: 130.59869514677095 K
Total Energy: -2899494.0352719203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5532 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899516.596002571 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.596002571 kJ/mol
Kinetic Energy: 22.20302826166153 kJ/mol
Temperature: 111.26710408792648 K
Total Energy: -2899494.392974309 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5534 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899518.307152118 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.307152118 kJ/mol
Kinetic Energy: 23.405191868543625 kJ/mol
Temperature: 117.29156442735847 K
Total Energy: -2899494.9019602495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5536 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899522.0741346306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0741346306 kJ/mol
Kinetic Energy: 26.704815596342087 kJ/mol
Temperature: 133.82712761474096 K
Total Energy: -2899495.3693190343 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5538 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899523.792067076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.792067076 kJ/mol
Kinetic Energy: 28.404142051935196 kJ/mol
Temperature: 142.3430440647656 K
Total Energy: -2899495.387925024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5540 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899521.5414060955 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5414060955 kJ/mol
Kinetic Energy: 26.259179145097733 kJ/mol
Temperature: 131.59388821957256 K
Total Energy: -2899495.2822269504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5542 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899518.726262136 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.726262136 kJ/mol
Kinetic Energy: 24.06219619512558 kJ/mol
Temperature: 120.58404182866147 K
Total Energy: -2899494.664065941 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5544 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899521.2145395298 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2145395298 kJ/mol
Kinetic Energy: 26.46861207485199 kJ/mol
Temperature: 132.64342953978266 K
Total Energy: -2899494.745927455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5546 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899527.847328845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.847328845 kJ/mol
Kinetic Energy: 32.566654562950134 kJ/mol
Temperature: 163.20284333953967 K
Total Energy: -2899495.280674282 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5548 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899530.3760834914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3760834914 kJ/mol
Kinetic Energy: 34.61658251285553 kJ/mol
Temperature: 173.47574593133257 K
Total Energy: -2899495.7595009785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5550 / 10000 Time: 2.77 ps
Potential Energy QM region: -2899526.2129981034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2129981034 kJ/mol
Kinetic Energy: 32.11888003349304 kJ/mol
Temperature: 160.95888929012497 K
Total Energy: -2899494.09411807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5552 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899520.890453182 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.890453182 kJ/mol
Kinetic Energy: 27.41925209760666 kJ/mol
Temperature: 137.4074176370566 K
Total Energy: -2899493.4712010846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5554 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899519.9052002 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9052002 kJ/mol
Kinetic Energy: 26.75186012685299 kJ/mol
Temperature: 134.06288413459203 K
Total Energy: -2899493.1533400733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5556 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899523.0589572224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0589572224 kJ/mol
Kinetic Energy: 29.75615021586418 kJ/mol
Temperature: 149.11842764446274 K
Total Energy: -2899493.3028070065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5558 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899526.4292272427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4292272427 kJ/mol
Kinetic Energy: 32.722708731889725 kJ/mol
Temperature: 163.98488510673135 K
Total Energy: -2899493.706518511 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5560 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899526.689732692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.689732692 kJ/mol
Kinetic Energy: 31.98374130576849 kJ/mol
Temperature: 160.28166208008707 K
Total Energy: -2899494.7059913864 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5562 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899524.322321185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.322321185 kJ/mol
Kinetic Energy: 29.827575728297234 kJ/mol
Temperature: 149.47636575239844 K
Total Energy: -2899494.4947454566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5564 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899524.1253837133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1253837133 kJ/mol
Kinetic Energy: 29.835412368178368 kJ/mol
Temperature: 149.515637882987 K
Total Energy: -2899494.289971345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5566 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899529.0067939395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0067939395 kJ/mol
Kinetic Energy: 34.257738798856735 kJ/mol
Temperature: 171.67745515737784 K
Total Energy: -2899494.7490551407 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5568 / 10000 Time: 2.78 ps
Potential Energy QM region: -2899533.1623333455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1623333455 kJ/mol
Kinetic Energy: 37.78184422850609 kJ/mol
Temperature: 189.33797430082723 K
Total Energy: -2899495.380489117 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5570 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899530.6799928555 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6799928555 kJ/mol
Kinetic Energy: 35.77900486253202 kJ/mol
Temperature: 179.30104899591134 K
Total Energy: -2899494.900987993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5572 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899524.432918505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.432918505 kJ/mol
Kinetic Energy: 29.653473801910877 kJ/mol
Temperature: 148.60388038973332 K
Total Energy: -2899494.779444703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5574 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899520.9089066256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.9089066256 kJ/mol
Kinetic Energy: 25.447835952043533 kJ/mol
Temperature: 127.5279650288845 K
Total Energy: -2899495.4610706735 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5576 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899522.420993749 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.420993749 kJ/mol
Kinetic Energy: 26.894595205783844 kJ/mol
Temperature: 134.778179305018 K
Total Energy: -2899495.5263985433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5578 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899525.822153796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.822153796 kJ/mol
Kinetic Energy: 29.98910580575466 kJ/mol
Temperature: 150.28584920348337 K
Total Energy: -2899495.83304799 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5580 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899527.3354547033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3354547033 kJ/mol
Kinetic Energy: 31.7441718429327 kJ/mol
Temperature: 159.08109610127119 K
Total Energy: -2899495.5912828604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5582 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899525.532418134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.532418134 kJ/mol
Kinetic Energy: 30.569837108254433 kJ/mol
Temperature: 153.19609592842826 K
Total Energy: -2899494.962581026 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5584 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899524.146889816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.146889816 kJ/mol
Kinetic Energy: 29.412475630640984 kJ/mol
Temperature: 147.39615465558248 K
Total Energy: -2899494.7344141854 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5586 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899527.8751538997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8751538997 kJ/mol
Kinetic Energy: 33.19824104011059 kJ/mol
Temperature: 166.36794304875747 K
Total Energy: -2899494.6769128595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5588 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899533.4537774073 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4537774073 kJ/mol
Kinetic Energy: 37.906605146825314 kJ/mol
Temperature: 189.96319469514165 K
Total Energy: -2899495.5471722605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5590 / 10000 Time: 2.79 ps
Potential Energy QM region: -2899533.7385923746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7385923746 kJ/mol
Kinetic Energy: 38.45429454743862 kJ/mol
Temperature: 192.70785694696255 K
Total Energy: -2899495.284297827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5592 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899528.3978169286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3978169286 kJ/mol
Kinetic Energy: 32.65408968552947 kJ/mol
Temperature: 163.64101117729243 K
Total Energy: -2899495.743727243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5594 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899523.5567903244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5567903244 kJ/mol
Kinetic Energy: 27.75060412287712 kJ/mol
Temperature: 139.06793798820058 K
Total Energy: -2899495.8061862015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5596 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899523.1982324007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1982324007 kJ/mol
Kinetic Energy: 27.47831854224205 kJ/mol
Temperature: 137.70342015373575 K
Total Energy: -2899495.7199138585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5598 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899525.525773832 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.525773832 kJ/mol
Kinetic Energy: 29.360992029309273 kJ/mol
Temperature: 147.1381524064889 K
Total Energy: -2899496.164781803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5600 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899526.44683793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.44683793 kJ/mol
Kinetic Energy: 30.23092533648014 kJ/mol
Temperature: 151.4976910558034 K
Total Energy: -2899496.2159125935 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5602 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899523.6352171856 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6352171856 kJ/mol
Kinetic Energy: 27.667295962572098 kJ/mol
Temperature: 138.65045179511048 K
Total Energy: -2899495.967921223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5604 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899520.001371408 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.001371408 kJ/mol
Kinetic Energy: 24.010956197977066 kJ/mol
Temperature: 120.32726036493503 K
Total Energy: -2899495.99041521 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5606 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899521.5675433213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5675433213 kJ/mol
Kinetic Energy: 25.073015570640564 kJ/mol
Temperature: 125.64960961266166 K
Total Energy: -2899496.4945277506 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5608 / 10000 Time: 2.8 ps
Potential Energy QM region: -2899527.629990461 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.629990461 kJ/mol
Kinetic Energy: 30.916836380958557 kJ/mol
Temperature: 154.9350300836882 K
Total Energy: -2899496.71315408 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5610 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899530.042643898 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.042643898 kJ/mol
Kinetic Energy: 34.129435174167156 kJ/mol
Temperature: 171.03448102813059 K
Total Energy: -2899495.913208724 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5612 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899525.6520464537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6520464537 kJ/mol
Kinetic Energy: 30.99882248789072 kJ/mol
Temperature: 155.34589100708467 K
Total Energy: -2899494.653223966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5614 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899520.44662922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.44662922 kJ/mol
Kinetic Energy: 25.514352716505527 kJ/mol
Temperature: 127.86130369187059 K
Total Energy: -2899494.9322765036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5616 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899520.5429822505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5429822505 kJ/mol
Kinetic Energy: 25.132579624652863 kJ/mol
Temperature: 125.94810582315964 K
Total Energy: -2899495.410402626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5618 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899525.122557212 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.122557212 kJ/mol
Kinetic Energy: 30.0253783762455 kJ/mol
Temperature: 150.46762368166614 K
Total Energy: -2899495.097178836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5620 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899528.692644725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.692644725 kJ/mol
Kinetic Energy: 33.2857104241848 kJ/mol
Temperature: 166.80628258278838 K
Total Energy: -2899495.406934301 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5622 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899527.5015953383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5015953383 kJ/mol
Kinetic Energy: 32.354986786842346 kJ/mol
Temperature: 162.14210242624216 K
Total Energy: -2899495.1466085515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5624 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899523.568770625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.568770625 kJ/mol
Kinetic Energy: 29.429661840200424 kJ/mol
Temperature: 147.48228073466464 K
Total Energy: -2899494.139108785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5626 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899523.4063911457 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4063911457 kJ/mol
Kinetic Energy: 29.241331070661545 kJ/mol
Temperature: 146.5384896855209 K
Total Energy: -2899494.165060075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5628 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899529.2029288514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2029288514 kJ/mol
Kinetic Energy: 35.389083087444305 kJ/mol
Temperature: 177.34701523873468 K
Total Energy: -2899493.813845764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5630 / 10000 Time: 2.81 ps
Potential Energy QM region: -2899533.1647048076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1647048076 kJ/mol
Kinetic Energy: 39.30527687072754 kJ/mol
Temperature: 196.9724256186996 K
Total Energy: -2899493.859427937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5632 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899529.7842374723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7842374723 kJ/mol
Kinetic Energy: 35.30681322515011 kJ/mol
Temperature: 176.9347323184362 K
Total Energy: -2899494.477424247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5634 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899523.0049459813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0049459813 kJ/mol
Kinetic Energy: 29.226078122854233 kJ/mol
Temperature: 146.46205185409883 K
Total Energy: -2899493.7788678585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5636 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899519.4179615895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4179615895 kJ/mol
Kinetic Energy: 25.193783342838287 kJ/mol
Temperature: 126.25481896164014 K
Total Energy: -2899494.2241782467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5638 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899520.950206213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.950206213 kJ/mol
Kinetic Energy: 26.95689507573843 kJ/mol
Temperature: 135.09038564161355 K
Total Energy: -2899493.9933111374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5640 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899523.842652194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.842652194 kJ/mol
Kinetic Energy: 30.097368774935603 kJ/mol
Temperature: 150.82839263128795 K
Total Energy: -2899493.7452834193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5642 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899523.1110527907 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1110527907 kJ/mol
Kinetic Energy: 29.40452668070793 kJ/mol
Temperature: 147.3563197002256 K
Total Energy: -2899493.70652611 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5644 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899518.5906345043 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.5906345043 kJ/mol
Kinetic Energy: 24.786769449710846 kJ/mol
Temperature: 124.21513065074241 K
Total Energy: -2899493.8038650546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5646 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899516.3710179157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3710179157 kJ/mol
Kinetic Energy: 22.418260380625725 kJ/mol
Temperature: 112.34570716412065 K
Total Energy: -2899493.952757535 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5648 / 10000 Time: 2.82 ps
Potential Energy QM region: -2899521.190224459 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.190224459 kJ/mol
Kinetic Energy: 26.927546709775925 kJ/mol
Temperature: 134.9433107628233 K
Total Energy: -2899494.262677749 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5650 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899527.8778384067 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8778384067 kJ/mol
Kinetic Energy: 33.45661821961403 kJ/mol
Temperature: 167.6627610432648 K
Total Energy: -2899494.421220187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5652 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899528.5125657227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5125657227 kJ/mol
Kinetic Energy: 33.92620766162872 kJ/mol
Temperature: 170.0160372138609 K
Total Energy: -2899494.586358061 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5654 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899523.290506229 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.290506229 kJ/mol
Kinetic Energy: 28.96121436357498 kJ/mol
Temperature: 145.1347273501828 K
Total Energy: -2899494.329291865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5656 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899519.190968485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.190968485 kJ/mol
Kinetic Energy: 24.142291516065598 kJ/mol
Temperature: 120.98542736521809 K
Total Energy: -2899495.048676969 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5658 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899520.626077254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.626077254 kJ/mol
Kinetic Energy: 25.53356996923685 kJ/mol
Temperature: 127.95760803534756 K
Total Energy: -2899495.0925072846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5660 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899524.918334508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.918334508 kJ/mol
Kinetic Energy: 29.41698169708252 kJ/mol
Temperature: 147.41873612320342 K
Total Energy: -2899495.5013528108 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5662 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899526.894435582 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.894435582 kJ/mol
Kinetic Energy: 31.020883705466986 kJ/mol
Temperature: 155.45644744845998 K
Total Energy: -2899495.8735518767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5664 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899524.445655271 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.445655271 kJ/mol
Kinetic Energy: 28.233449538238347 kJ/mol
Temperature: 141.48764445599548 K
Total Energy: -2899496.2122057327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5666 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899521.667631567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.667631567 kJ/mol
Kinetic Energy: 25.575920440256596 kJ/mol
Temperature: 128.16984098896063 K
Total Energy: -2899496.0917111267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5668 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899524.2388780694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2388780694 kJ/mol
Kinetic Energy: 28.229871839284897 kJ/mol
Temperature: 141.46971536104692 K
Total Energy: -2899496.00900623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5670 / 10000 Time: 2.83 ps
Potential Energy QM region: -2899530.321631332 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.321631332 kJ/mol
Kinetic Energy: 34.273154497146606 kJ/mol
Temperature: 171.7547085881258 K
Total Energy: -2899496.048476835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5672 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899532.4460101593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4460101593 kJ/mol
Kinetic Energy: 36.21348816156387 kJ/mol
Temperature: 181.47839606263193 K
Total Energy: -2899496.2325219978 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5674 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899528.4642885495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4642885495 kJ/mol
Kinetic Energy: 32.138929933309555 kJ/mol
Temperature: 161.0593663180126 K
Total Energy: -2899496.325358616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5676 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899523.4008826544 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4008826544 kJ/mol
Kinetic Energy: 27.241878509521484 kJ/mol
Temperature: 136.51853683866568 K
Total Energy: -2899496.159004145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5678 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899522.596826649 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.596826649 kJ/mol
Kinetic Energy: 26.44139640033245 kJ/mol
Temperature: 132.5070423202601 K
Total Energy: -2899496.1554302485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5680 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899525.3523828746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3523828746 kJ/mol
Kinetic Energy: 30.364945210516453 kJ/mol
Temperature: 152.1693113005066 K
Total Energy: -2899494.987437664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5682 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899527.1338251308 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1338251308 kJ/mol
Kinetic Energy: 32.262575536966324 kJ/mol
Temperature: 161.67899748228254 K
Total Energy: -2899494.871249594 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5684 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899525.0187308174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.0187308174 kJ/mol
Kinetic Energy: 30.217501312494278 kJ/mol
Temperature: 151.43041859834798 K
Total Energy: -2899494.801229505 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5686 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899521.3259630776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3259630776 kJ/mol
Kinetic Energy: 26.68344896286726 kJ/mol
Temperature: 133.72005197610127 K
Total Energy: -2899494.6425141147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5688 / 10000 Time: 2.84 ps
Potential Energy QM region: -2899521.851329101 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.851329101 kJ/mol
Kinetic Energy: 26.949767291545868 kJ/mol
Temperature: 135.05466583365208 K
Total Energy: -2899494.9015618092 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5690 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899527.2176534752 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.2176534752 kJ/mol
Kinetic Energy: 31.89273339509964 kJ/mol
Temperature: 159.82558975743453 K
Total Energy: -2899495.32492008 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5692 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899530.8662381433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8662381433 kJ/mol
Kinetic Energy: 34.58539117127657 kJ/mol
Temperature: 173.31943526013907 K
Total Energy: -2899496.280846972 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5694 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899528.444367475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.444367475 kJ/mol
Kinetic Energy: 32.150274217128754 kJ/mol
Temperature: 161.1162164734796 K
Total Energy: -2899496.2940932577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5696 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899523.4669159153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4669159153 kJ/mol
Kinetic Energy: 27.824959866702557 kJ/mol
Temperature: 139.44056050573553 K
Total Energy: -2899495.6419560486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5698 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899521.5390345557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5390345557 kJ/mol
Kinetic Energy: 26.06396732479334 kJ/mol
Temperature: 130.61561382956478 K
Total Energy: -2899495.475067231 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5700 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899524.282761841 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.282761841 kJ/mol
Kinetic Energy: 29.23463724553585 kJ/mol
Temperature: 146.50494459751624 K
Total Energy: -2899495.0481245955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5702 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899527.9692895166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9692895166 kJ/mol
Kinetic Energy: 32.26177446171641 kJ/mol
Temperature: 161.6749830153295 K
Total Energy: -2899495.707515055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5704 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899528.3806935563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.3806935563 kJ/mol
Kinetic Energy: 32.220050632953644 kJ/mol
Temperature: 161.4658903842171 K
Total Energy: -2899496.1606429233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5706 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899525.872328564 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.872328564 kJ/mol
Kinetic Energy: 28.83027473092079 kJ/mol
Temperature: 144.47854326735992 K
Total Energy: -2899497.042053833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5708 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899525.8819190473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8819190473 kJ/mol
Kinetic Energy: 29.45360417664051 kJ/mol
Temperature: 147.60226411753442 K
Total Energy: -2899496.4283148707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5710 / 10000 Time: 2.85 ps
Potential Energy QM region: -2899530.9486506074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.9486506074 kJ/mol
Kinetic Energy: 33.76588901877403 kJ/mol
Temperature: 169.2126246833031 K
Total Energy: -2899497.1827615886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5712 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899536.4522821717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4522821717 kJ/mol
Kinetic Energy: 39.37608802318573 kJ/mol
Temperature: 197.32728495492609 K
Total Energy: -2899497.0761941485 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5714 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899536.408624453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.408624453 kJ/mol
Kinetic Energy: 39.75158193707466 kJ/mol
Temperature: 199.20901567691078 K
Total Energy: -2899496.657042516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5716 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899531.3999257903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3999257903 kJ/mol
Kinetic Energy: 35.147964656353 kJ/mol
Temperature: 176.13868684075305 K
Total Energy: -2899496.251961134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5718 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899526.945051906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.945051906 kJ/mol
Kinetic Energy: 30.78352165222168 kJ/mol
Temperature: 154.26694356756042 K
Total Energy: -2899496.161530254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5720 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899526.4021371016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4021371016 kJ/mol
Kinetic Energy: 30.274384036660194 kJ/mol
Temperature: 151.71547773154302 K
Total Energy: -2899496.127753065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5722 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899528.187528121 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.187528121 kJ/mol
Kinetic Energy: 31.516993403434753 kJ/mol
Temperature: 157.9426258540483 K
Total Energy: -2899496.6705347174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5724 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899528.644210677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.644210677 kJ/mol
Kinetic Energy: 30.873659998178482 kJ/mol
Temperature: 154.7186581987221 K
Total Energy: -2899497.770550679 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5726 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899526.6268814523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6268814523 kJ/mol
Kinetic Energy: 28.378415189683437 kJ/mol
Temperature: 142.2141178018123 K
Total Energy: -2899498.2484662626 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5728 / 10000 Time: 2.86 ps
Potential Energy QM region: -2899524.957622758 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.957622758 kJ/mol
Kinetic Energy: 25.802011927589774 kJ/mol
Temperature: 129.3028641404887 K
Total Energy: -2899499.1556108305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5730 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899528.189612206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.189612206 kJ/mol
Kinetic Energy: 29.728447660803795 kJ/mol
Temperature: 148.97960049705384 K
Total Energy: -2899498.4611645453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5732 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899534.7948814197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7948814197 kJ/mol
Kinetic Energy: 37.05400365591049 kJ/mol
Temperature: 185.69051181075562 K
Total Energy: -2899497.740877764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5734 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899537.4123179256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4123179256 kJ/mol
Kinetic Energy: 38.94187179207802 kJ/mol
Temperature: 195.1512762585469 K
Total Energy: -2899498.4704461335 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5736 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899533.925515597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.925515597 kJ/mol
Kinetic Energy: 35.64995723962784 kJ/mol
Temperature: 178.65434643260502 K
Total Energy: -2899498.2755583576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5738 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899528.633958074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.633958074 kJ/mol
Kinetic Energy: 30.05608856678009 kJ/mol
Temperature: 150.62152313747472 K
Total Energy: -2899498.577869507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5740 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899526.1917264154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1917264154 kJ/mol
Kinetic Energy: 27.257502779364586 kJ/mol
Temperature: 136.5968354940762 K
Total Energy: -2899498.934223636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5742 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899526.4913735283 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4913735283 kJ/mol
Kinetic Energy: 28.200969699770212 kJ/mol
Temperature: 141.32487667833007 K
Total Energy: -2899498.2904038285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5744 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899526.4794114903 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4794114903 kJ/mol
Kinetic Energy: 27.98589862883091 kJ/mol
Temperature: 140.24708066985377 K
Total Energy: -2899498.4935128614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5746 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899523.6872015744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6872015744 kJ/mol
Kinetic Energy: 25.463304787874222 kJ/mol
Temperature: 127.60548475034808 K
Total Energy: -2899498.2238967866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5748 / 10000 Time: 2.87 ps
Potential Energy QM region: -2899519.895262988 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.895262988 kJ/mol
Kinetic Energy: 22.314558118581772 kJ/mol
Temperature: 111.82601902748381 K
Total Energy: -2899497.5807048692 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5750 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899520.50305102 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.50305102 kJ/mol
Kinetic Energy: 23.159543983638287 kJ/mol
Temperature: 116.06053735949057 K
Total Energy: -2899497.3435070366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5752 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899526.554203334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.554203334 kJ/mol
Kinetic Energy: 29.468665599822998 kJ/mol
Temperature: 147.6777421523866 K
Total Energy: -2899497.085537734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5754 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899531.1247317498 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1247317498 kJ/mol
Kinetic Energy: 34.352147936820984 kJ/mol
Temperature: 172.1505722140659 K
Total Energy: -2899496.772583813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.15431260665636642 kJ/mol
Step: 5756 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899530.0924362508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0924362508 kJ/mol
Kinetic Energy: 32.852326571941376 kJ/mol
Temperature: 164.6344452266715 K
Total Energy: -2899497.240109679 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5758 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899526.2387171932 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2387171932 kJ/mol
Kinetic Energy: 28.692295998334885 kJ/mol
Temperature: 143.78708380428003 K
Total Energy: -2899497.546421195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5760 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899524.4952983335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4952983335 kJ/mol
Kinetic Energy: 27.143447034060955 kJ/mol
Temperature: 136.02526244850034 K
Total Energy: -2899497.3518512994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5762 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899525.7855978343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7855978343 kJ/mol
Kinetic Energy: 27.631058156490326 kJ/mol
Temperature: 138.46885153348398 K
Total Energy: -2899498.154539678 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5764 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899527.8439175338 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8439175338 kJ/mol
Kinetic Energy: 29.713621973991394 kJ/mol
Temperature: 148.9053038192183 K
Total Energy: -2899498.1302955598 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5766 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899527.445708091 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.445708091 kJ/mol
Kinetic Energy: 29.459394961595535 kJ/mol
Temperature: 147.63128375687137 K
Total Energy: -2899497.9863131293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5768 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899524.6816590773 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6816590773 kJ/mol
Kinetic Energy: 26.845511466264725 kJ/mol
Temperature: 134.53220359892347 K
Total Energy: -2899497.836147611 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5770 / 10000 Time: 2.88 ps
Potential Energy QM region: -2899524.509974062 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.509974062 kJ/mol
Kinetic Energy: 27.16363589465618 kJ/mol
Temperature: 136.12643585722606 K
Total Energy: -2899497.3463381673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5772 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899530.376418163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.376418163 kJ/mol
Kinetic Energy: 33.12618690729141 kJ/mol
Temperature: 166.0068547052273 K
Total Energy: -2899497.250231256 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5774 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899537.460246753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.460246753 kJ/mol
Kinetic Energy: 38.82237419113517 kJ/mol
Temperature: 194.55243217990719 K
Total Energy: -2899498.637872562 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5776 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899539.301272233 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.301272233 kJ/mol
Kinetic Energy: 39.60704469680786 kJ/mol
Temperature: 198.48468924864977 K
Total Energy: -2899499.694227536 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5778 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899535.990019541 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.990019541 kJ/mol
Kinetic Energy: 36.673745691776276 kJ/mol
Temperature: 183.78490677449835 K
Total Energy: -2899499.316273849 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5780 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899542.609304598 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.609304598 kJ/mol
Kinetic Energy: 42.465998470783234 kJ/mol
Temperature: 212.81190188841256 K
Total Energy: -2899500.1433061273 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5782 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899538.2388407546 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2388407546 kJ/mol
Kinetic Energy: 38.960674464702606 kJ/mol
Temperature: 195.24550299678256 K
Total Energy: -2899499.27816629 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5784 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899534.6808289215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6808289215 kJ/mol
Kinetic Energy: 36.02489969134331 kJ/mol
Temperature: 180.53331358565973 K
Total Energy: -2899498.65592923 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5786 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899534.018220769 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.018220769 kJ/mol
Kinetic Energy: 34.90094601362944 kJ/mol
Temperature: 174.90079042826056 K
Total Energy: -2899499.117274755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5788 / 10000 Time: 2.89 ps
Potential Energy QM region: -2899532.5197308236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5197308236 kJ/mol
Kinetic Energy: 33.43993026018143 kJ/mol
Temperature: 167.57913186902243 K
Total Energy: -2899499.0798005634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5790 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899528.0056657307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0056657307 kJ/mol
Kinetic Energy: 28.726485431194305 kJ/mol
Temperature: 143.95841895459577 K
Total Energy: -2899499.2791802995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5792 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899522.008412152 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.008412152 kJ/mol
Kinetic Energy: 22.670513942837715 kJ/mol
Temperature: 113.60983758058535 K
Total Energy: -2899499.337898209 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5794 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899517.728448638 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.728448638 kJ/mol
Kinetic Energy: 18.604688078165054 kJ/mol
Temperature: 93.23456874984332 K
Total Energy: -2899499.12376056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5796 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899516.814339587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.814339587 kJ/mol
Kinetic Energy: 17.988004066050053 kJ/mol
Temperature: 90.14415048091547 K
Total Energy: -2899498.826335521 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5798 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899517.6191690066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6191690066 kJ/mol
Kinetic Energy: 19.167003953829408 kJ/mol
Temperature: 96.05252936001267 K
Total Energy: -2899498.4521650528 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5800 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899517.4774922137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.4774922137 kJ/mol
Kinetic Energy: 19.063159324228764 kJ/mol
Temperature: 95.5321277699873 K
Total Energy: -2899498.4143328895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5802 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899515.432257131 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.432257131 kJ/mol
Kinetic Energy: 17.374929383397102 kJ/mol
Temperature: 87.07181981842622 K
Total Energy: -2899498.057327748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5804 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899514.385979044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.385979044 kJ/mol
Kinetic Energy: 16.2269244492054 kJ/mol
Temperature: 81.31876744193013 K
Total Energy: -2899498.1590545946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5806 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899517.125125045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.125125045 kJ/mol
Kinetic Energy: 19.102251030504704 kJ/mol
Temperature: 95.72802991900586 K
Total Energy: -2899498.0228740145 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5808 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899521.1315752016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1315752016 kJ/mol
Kinetic Energy: 22.878316935151815 kJ/mol
Temperature: 114.65121071685795 K
Total Energy: -2899498.2532582665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5810 / 10000 Time: 2.9 ps
Potential Energy QM region: -2899522.8803768265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8803768265 kJ/mol
Kinetic Energy: 24.52998559176922 kJ/mol
Temperature: 122.92829734525922 K
Total Energy: -2899498.3503912347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5812 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899522.2688851645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2688851645 kJ/mol
Kinetic Energy: 23.28116199374199 kJ/mol
Temperature: 116.6700075466065 K
Total Energy: -2899498.987723171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5814 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899521.8422658844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.8422658844 kJ/mol
Kinetic Energy: 23.40107622742653 kJ/mol
Temperature: 117.2709395169558 K
Total Energy: -2899498.441189657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5816 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899523.3259987393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.3259987393 kJ/mol
Kinetic Energy: 25.263892889022827 kJ/mol
Temperature: 126.60616230458146 K
Total Energy: -2899498.0621058503 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5818 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899526.098766512 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.098766512 kJ/mol
Kinetic Energy: 27.71432963013649 kJ/mol
Temperature: 138.88615387695492 K
Total Energy: -2899498.3844368816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5820 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899527.364726101 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.364726101 kJ/mol
Kinetic Energy: 28.50780627131462 kJ/mol
Temperature: 142.86254155636684 K
Total Energy: -2899498.8569198297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5822 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899525.4640851715 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4640851715 kJ/mol
Kinetic Energy: 26.785456955432892 kJ/mol
Temperature: 134.23124953856168 K
Total Energy: -2899498.678628216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5824 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899522.6379815075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6379815075 kJ/mol
Kinetic Energy: 24.324450463056564 kJ/mol
Temperature: 121.89828926299752 K
Total Energy: -2899498.3135310444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5826 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899522.990266253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.990266253 kJ/mol
Kinetic Energy: 24.577571839094162 kJ/mol
Temperature: 123.16676859665158 K
Total Energy: -2899498.4126944137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5828 / 10000 Time: 2.91 ps
Potential Energy QM region: -2899525.6549535748 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6549535748 kJ/mol
Kinetic Energy: 27.684964559972286 kJ/mol
Temperature: 138.73899528759475 K
Total Energy: -2899497.969989015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5830 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899526.9270967445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9270967445 kJ/mol
Kinetic Energy: 29.243856817483902 kJ/mol
Temperature: 146.55114708212784 K
Total Energy: -2899497.683239927 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5832 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899525.716666649 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.716666649 kJ/mol
Kinetic Energy: 28.03971415758133 kJ/mol
Temperature: 140.5167690190489 K
Total Energy: -2899497.6769524915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5834 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899524.1666061366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1666061366 kJ/mol
Kinetic Energy: 26.664205074310303 kJ/mol
Temperature: 133.62361415122942 K
Total Energy: -2899497.5024010623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5836 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899524.6186088542 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6186088542 kJ/mol
Kinetic Energy: 27.856875151395798 kJ/mol
Temperature: 139.60049910789866 K
Total Energy: -2899496.761733703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5838 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899527.5595595017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5595595017 kJ/mol
Kinetic Energy: 30.32123699784279 kJ/mol
Temperature: 151.9502742307995 K
Total Energy: -2899497.238322504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5840 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899530.702729107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.702729107 kJ/mol
Kinetic Energy: 33.75847017765045 kJ/mol
Temperature: 169.17544628773555 K
Total Energy: -2899496.944258929 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5842 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899530.834422506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.834422506 kJ/mol
Kinetic Energy: 34.019598722457886 kJ/mol
Temperature: 170.48405233160514 K
Total Energy: -2899496.8148237835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5844 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899528.2865030444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2865030444 kJ/mol
Kinetic Energy: 32.00265997648239 kJ/mol
Temperature: 160.37647012513034 K
Total Energy: -2899496.283843068 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5846 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899527.37391157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.37391157 kJ/mol
Kinetic Energy: 31.38566792011261 kJ/mol
Temperature: 157.28450813920335 K
Total Energy: -2899495.9882436497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5848 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899529.567718591 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.567718591 kJ/mol
Kinetic Energy: 33.687047481536865 kJ/mol
Temperature: 168.81752229335714 K
Total Energy: -2899495.8806711095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5850 / 10000 Time: 2.92 ps
Potential Energy QM region: -2899530.626455147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.626455147 kJ/mol
Kinetic Energy: 34.20237880945206 kJ/mol
Temperature: 171.40002697817613 K
Total Energy: -2899496.4240763374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5852 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899528.2252447256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2252447256 kJ/mol
Kinetic Energy: 32.3954801261425 kJ/mol
Temperature: 162.34502864629107 K
Total Energy: -2899495.8297645994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5854 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899524.26237357 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.26237357 kJ/mol
Kinetic Energy: 28.953130051493645 kJ/mol
Temperature: 145.0942140479777 K
Total Energy: -2899495.3092435184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5856 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899521.5339430813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5339430813 kJ/mol
Kinetic Energy: 26.791044196113944 kJ/mol
Temperature: 134.25924914668252 K
Total Energy: -2899494.742898885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5858 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899521.132822809 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.132822809 kJ/mol
Kinetic Energy: 26.541082844138145 kJ/mol
Temperature: 133.00660579369116 K
Total Energy: -2899494.5917399647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5860 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899522.184702418 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.184702418 kJ/mol
Kinetic Energy: 27.40819375216961 kJ/mol
Temperature: 137.35200041836535 K
Total Energy: -2899494.7765086656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5862 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899522.2351190653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2351190653 kJ/mol
Kinetic Energy: 27.938234269618988 kJ/mol
Temperature: 140.00821797260295 K
Total Energy: -2899494.2968847957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5864 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899519.525621067 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.525621067 kJ/mol
Kinetic Energy: 25.231149315834045 kJ/mol
Temperature: 126.44207286041777 K
Total Energy: -2899494.294471751 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5866 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899517.1957914135 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.1957914135 kJ/mol
Kinetic Energy: 22.70610135793686 kJ/mol
Temperature: 113.7881785065794 K
Total Energy: -2899494.4896900556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5868 / 10000 Time: 2.93 ps
Potential Energy QM region: -2899519.2046132395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2046132395 kJ/mol
Kinetic Energy: 24.91529780626297 kJ/mol
Temperature: 124.85923098958804 K
Total Energy: -2899494.2893154332 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5870 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899523.0651523652 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0651523652 kJ/mol
Kinetic Energy: 28.21342298388481 kJ/mol
Temperature: 141.38728442035003 K
Total Energy: -2899494.8517293814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5872 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899523.9239856508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9239856508 kJ/mol
Kinetic Energy: 29.723455548286438 kJ/mol
Temperature: 148.9545832833413 K
Total Energy: -2899494.2005301025 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5874 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899521.5919277878 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5919277878 kJ/mol
Kinetic Energy: 27.651807874441147 kJ/mol
Temperature: 138.57283559366803 K
Total Energy: -2899493.9401199133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5876 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899519.7082706587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7082706587 kJ/mol
Kinetic Energy: 25.71963945031166 kJ/mol
Temperature: 128.8900669807828 K
Total Energy: -2899493.9886312084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5878 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899520.7497892305 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7497892305 kJ/mol
Kinetic Energy: 27.299053341150284 kJ/mol
Temperature: 136.80505982404765 K
Total Energy: -2899493.4507358894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5880 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899523.8416144033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8416144033 kJ/mol
Kinetic Energy: 29.841020196676254 kJ/mol
Temperature: 149.5437406638252 K
Total Energy: -2899494.0005942066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5882 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899525.836109025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.836109025 kJ/mol
Kinetic Energy: 31.434411823749542 kJ/mol
Temperature: 157.52878080938626 K
Total Energy: -2899494.401697201 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5884 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899524.143493331 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.143493331 kJ/mol
Kinetic Energy: 30.155377954244614 kJ/mol
Temperature: 151.11909682335423 K
Total Energy: -2899493.988115377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5886 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899520.270720317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.270720317 kJ/mol
Kinetic Energy: 26.535551995038986 kJ/mol
Temperature: 132.97888878341857 K
Total Energy: -2899493.735168322 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5888 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899519.8773603975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8773603975 kJ/mol
Kinetic Energy: 25.822204798460007 kJ/mol
Temperature: 129.40405764609858 K
Total Energy: -2899494.055155599 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5890 / 10000 Time: 2.94 ps
Potential Energy QM region: -2899523.0424143025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0424143025 kJ/mol
Kinetic Energy: 29.32307669520378 kJ/mol
Temperature: 146.9481454679431 K
Total Energy: -2899493.7193376073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5892 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899524.136886762 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.136886762 kJ/mol
Kinetic Energy: 30.340713880956173 kJ/mol
Temperature: 152.04787967250527 K
Total Energy: -2899493.796172881 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5894 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899521.3683530306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3683530306 kJ/mol
Kinetic Energy: 27.010487188585103 kJ/mol
Temperature: 135.35895437593794 K
Total Energy: -2899494.357865842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5896 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899517.585493768 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.585493768 kJ/mol
Kinetic Energy: 23.62791508436203 kJ/mol
Temperature: 118.4077079977405 K
Total Energy: -2899493.9575786837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5898 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899515.7849304774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.7849304774 kJ/mol
Kinetic Energy: 22.912513598799706 kJ/mol
Temperature: 114.82258210317194 K
Total Energy: -2899492.8724168786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5900 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899516.6259485115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6259485115 kJ/mol
Kinetic Energy: 23.918399423360825 kJ/mol
Temperature: 119.8634261458411 K
Total Energy: -2899492.707549088 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5902 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899518.30736251 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.30736251 kJ/mol
Kinetic Energy: 26.88831466436386 kJ/mol
Temperature: 134.7467053255378 K
Total Energy: -2899491.4190478455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5904 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899517.3043451556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.3043451556 kJ/mol
Kinetic Energy: 25.801003083586693 kJ/mol
Temperature: 129.29780847198367 K
Total Energy: -2899491.503342072 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5906 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899513.2503054445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.2503054445 kJ/mol
Kinetic Energy: 22.120672039687634 kJ/mol
Temperature: 110.8543883892089 K
Total Energy: -2899491.129633405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5908 / 10000 Time: 2.95 ps
Potential Energy QM region: -2899511.228458215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.228458215 kJ/mol
Kinetic Energy: 20.55606023594737 kJ/mol
Temperature: 103.01357395739686 K
Total Energy: -2899490.672397979 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5910 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899514.4013424376 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.4013424376 kJ/mol
Kinetic Energy: 23.712203428149223 kJ/mol
Temperature: 118.83010623148786 K
Total Energy: -2899490.6891390095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5912 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899518.1482571736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.1482571736 kJ/mol
Kinetic Energy: 27.969184428453445 kJ/mol
Temperature: 140.16331999310154 K
Total Energy: -2899490.179072745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5914 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899518.501671083 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.501671083 kJ/mol
Kinetic Energy: 28.459431886672974 kJ/mol
Temperature: 142.62012067450877 K
Total Energy: -2899490.042239196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5916 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899516.8581222687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.8581222687 kJ/mol
Kinetic Energy: 26.696560382843018 kJ/mol
Temperature: 133.78575786603622 K
Total Energy: -2899490.161561886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5918 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899516.124456875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.124456875 kJ/mol
Kinetic Energy: 25.597878962755203 kJ/mol
Temperature: 128.2798827895509 K
Total Energy: -2899490.5265779123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5920 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899518.2310176706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.2310176706 kJ/mol
Kinetic Energy: 27.283393628895283 kJ/mol
Temperature: 136.7265835543726 K
Total Energy: -2899490.9476240417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5922 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899521.592237827 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.592237827 kJ/mol
Kinetic Energy: 31.403834253549576 kJ/mol
Temperature: 157.37554596024316 K
Total Energy: -2899490.1884035734 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5924 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899522.5935293487 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5935293487 kJ/mol
Kinetic Energy: 33.18288826942444 kJ/mol
Temperature: 166.29100497013854 K
Total Energy: -2899489.4106410793 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5926 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899519.433420412 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.433420412 kJ/mol
Kinetic Energy: 28.959862858057022 kJ/mol
Temperature: 145.12795448553703 K
Total Energy: -2899490.4735575537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5928 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899515.620905411 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.620905411 kJ/mol
Kinetic Energy: 25.4339000582695 kJ/mol
Temperature: 127.45812741372498 K
Total Energy: -2899490.1870053527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5930 / 10000 Time: 2.96 ps
Potential Energy QM region: -2899516.322498403 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.322498403 kJ/mol
Kinetic Energy: 26.43895724415779 kJ/mol
Temperature: 132.4948188595333 K
Total Energy: -2899489.883541159 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5932 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899519.8109140657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8109140657 kJ/mol
Kinetic Energy: 30.38347625732422 kJ/mol
Temperature: 152.26217682721395 K
Total Energy: -2899489.4274378084 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5934 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899521.1418119976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.1418119976 kJ/mol
Kinetic Energy: 30.82061877846718 kJ/mol
Temperature: 154.45285018167974 K
Total Energy: -2899490.321193219 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5936 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899519.7145388103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7145388103 kJ/mol
Kinetic Energy: 29.867685973644257 kJ/mol
Temperature: 149.67737215528294 K
Total Energy: -2899489.8468528367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5938 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899518.0464947037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.0464947037 kJ/mol
Kinetic Energy: 29.05801746249199 kJ/mol
Temperature: 145.61984137860705 K
Total Energy: -2899488.9884772412 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5940 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899518.397327567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.397327567 kJ/mol
Kinetic Energy: 29.46406787633896 kJ/mol
Temperature: 147.6547013594174 K
Total Energy: -2899488.9332596906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5942 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899520.751542187 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.751542187 kJ/mol
Kinetic Energy: 32.31948095560074 kJ/mol
Temperature: 161.96417034535978 K
Total Energy: -2899488.432061231 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5944 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899522.3125535296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.3125535296 kJ/mol
Kinetic Energy: 34.32340982556343 kJ/mol
Temperature: 172.00655553404818 K
Total Energy: -2899487.989143704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5946 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899520.396603577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.396603577 kJ/mol
Kinetic Energy: 32.01721802353859 kJ/mol
Temperature: 160.449425566975 K
Total Energy: -2899488.3793855533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5948 / 10000 Time: 2.97 ps
Potential Energy QM region: -2899515.654368845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.654368845 kJ/mol
Kinetic Energy: 27.246842473745346 kJ/mol
Temperature: 136.54341299148032 K
Total Energy: -2899488.407526371 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5950 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899513.16400024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.16400024 kJ/mol
Kinetic Energy: 24.42091593146324 kJ/mol
Temperature: 122.38171130739632 K
Total Energy: -2899488.7430843087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5952 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899515.3274305915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.3274305915 kJ/mol
Kinetic Energy: 26.46493561565876 kJ/mol
Temperature: 132.62500552289148 K
Total Energy: -2899488.862494976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5954 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899517.816154536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.816154536 kJ/mol
Kinetic Energy: 28.76770108938217 kJ/mol
Temperature: 144.16496496604952 K
Total Energy: -2899489.0484534465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5956 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899517.9075570623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.9075570623 kJ/mol
Kinetic Energy: 29.343639314174652 kJ/mol
Temperature: 147.0511919100045 K
Total Energy: -2899488.563917748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5958 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899516.5465438687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.5465438687 kJ/mol
Kinetic Energy: 28.10754244029522 kJ/mol
Temperature: 140.85668015656987 K
Total Energy: -2899488.4390014284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5960 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899516.6822780976 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.6822780976 kJ/mol
Kinetic Energy: 27.027438580989838 kJ/mol
Temperature: 135.4439037045117 K
Total Energy: -2899489.6548395166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5962 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899520.2008590205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2008590205 kJ/mol
Kinetic Energy: 30.10165113210678 kJ/mol
Temperature: 150.84985301387596 K
Total Energy: -2899490.0992078884 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5964 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899524.9753869334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.9753869334 kJ/mol
Kinetic Energy: 34.19676914811134 kJ/mol
Temperature: 171.37191501232448 K
Total Energy: -2899490.7786177853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5966 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899526.9147562105 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9147562105 kJ/mol
Kinetic Energy: 36.41291342675686 kJ/mol
Temperature: 182.47778549178943 K
Total Energy: -2899490.5018427838 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5968 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899524.0114316214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0114316214 kJ/mol
Kinetic Energy: 33.641686253249645 kJ/mol
Temperature: 168.59020138695155 K
Total Energy: -2899490.369745368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5970 / 10000 Time: 2.98 ps
Potential Energy QM region: -2899520.1998936213 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.1998936213 kJ/mol
Kinetic Energy: 29.959506668150425 kJ/mol
Temperature: 150.1375176206961 K
Total Energy: -2899490.240386953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5972 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899520.7481400785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7481400785 kJ/mol
Kinetic Energy: 30.87460507452488 kJ/mol
Temperature: 154.7233943053003 K
Total Energy: -2899489.873535004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5974 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899523.381607081 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.381607081 kJ/mol
Kinetic Energy: 33.1612861007452 kJ/mol
Temperature: 166.18274898259344 K
Total Energy: -2899490.22032098 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5976 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899523.295807931 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.295807931 kJ/mol
Kinetic Energy: 33.275577910244465 kJ/mol
Temperature: 166.7555050280339 K
Total Energy: -2899490.020230021 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5978 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899520.459718896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.459718896 kJ/mol
Kinetic Energy: 30.041394971311092 kJ/mol
Temperature: 150.5478884153455 K
Total Energy: -2899490.4183239248 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5980 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899517.9904843196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.9904843196 kJ/mol
Kinetic Energy: 27.272397257387638 kJ/mol
Temperature: 136.6714769086164 K
Total Energy: -2899490.7180870622 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5982 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899518.3257285366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.3257285366 kJ/mol
Kinetic Energy: 28.026442125439644 kJ/mol
Temperature: 140.4502582456371 K
Total Energy: -2899490.299286411 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5984 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899521.3075449336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.3075449336 kJ/mol
Kinetic Energy: 31.890126183629036 kJ/mol
Temperature: 159.81252411311522 K
Total Energy: -2899489.41741875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5986 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899523.5218705637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5218705637 kJ/mol
Kinetic Energy: 34.17160056531429 kJ/mol
Temperature: 171.24578648207074 K
Total Energy: -2899489.3502699984 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5988 / 10000 Time: 2.99 ps
Potential Energy QM region: -2899521.5566784563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.5566784563 kJ/mol
Kinetic Energy: 32.060799181461334 kJ/mol
Temperature: 160.66782592109408 K
Total Energy: -2899489.495879275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
############# QM calculation ############
Delta E 0.6499082515937171 kJ/mol
Step: 5990 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899516.3469011756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3469011756 kJ/mol
Kinetic Energy: 27.836935862898827 kJ/mol
Temperature: 139.50057639184004 K
Total Energy: -2899488.5099653127 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5992 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899514.101363539 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.101363539 kJ/mol
Kinetic Energy: 25.180868059396744 kJ/mol
Temperature: 126.19009598015853 K
Total Energy: -2899488.92049548 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5994 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899516.384237826 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.384237826 kJ/mol
Kinetic Energy: 27.276546835899353 kJ/mol
Temperature: 136.692271891118 K
Total Energy: -2899489.10769099 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5996 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899517.5469798343 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.5469798343 kJ/mol
Kinetic Energy: 27.945372581481934 kJ/mol
Temperature: 140.04399053838569 K
Total Energy: -2899489.601607253 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 5998 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899515.0494259456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.0494259456 kJ/mol
Kinetic Energy: 25.383847065269947 kJ/mol
Temperature: 127.20729444101693 K
Total Energy: -2899489.6655788803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6000 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899511.5680310177 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.5680310177 kJ/mol
Kinetic Energy: 21.695253252983093 kJ/mol
Temperature: 108.72246674935998 K
Total Energy: -2899489.8727777647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6002 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899510.1355795274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.1355795274 kJ/mol
Kinetic Energy: 19.94635210186243 kJ/mol
Temperature: 99.95811424176762 K
Total Energy: -2899490.1892274255 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6004 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899512.1652413583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.1652413583 kJ/mol
Kinetic Energy: 21.71649578434881 kJ/mol
Temperature: 108.82892046912762 K
Total Energy: -2899490.448745574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6006 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899516.0438467315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.0438467315 kJ/mol
Kinetic Energy: 25.538610465824604 kJ/mol
Temperature: 127.98286771848065 K
Total Energy: -2899490.5052362657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6008 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899518.067150229 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.067150229 kJ/mol
Kinetic Energy: 27.65071578323841 kJ/mol
Temperature: 138.56736274446493 K
Total Energy: -2899490.416434446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6010 / 10000 Time: 3.0 ps
Potential Energy QM region: -2899516.337731215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.337731215 kJ/mol
Kinetic Energy: 26.242906033992767 kJ/mol
Temperature: 131.51233799471981 K
Total Energy: -2899490.094825181 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6012 / 10000 Time: 3.01 ps
Potential Energy QM region: -2899514.991581434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.991581434 kJ/mol
Kinetic Energy: 25.35543441772461 kJ/mol
Temperature: 127.06490877296373 K
Total Energy: -2899489.636147016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6014 / 10000 Time: 3.01 ps
Potential Energy QM region: -2899518.2822965276 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.2822965276 kJ/mol
Kinetic Energy: 29.083248764276505 kJ/mol
Temperature: 145.74628421554112 K
Total Energy: -2899489.1990477634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 1
Step: 6016 / 10000 Time: 3.01 ps
Potential Energy QM region: -2899522.9938189033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9938189033 kJ/mol
Kinetic Energy: 34.011794567108154 kJ/mol
Temperature: 170.44494299231218 K
Total Energy: -2899488.9820243362 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 0
QM/MM simulation completed!
Number of steps: 10000
Trajectory saved as trajectory_0_3.pdb
============================================================
Simulation Averages:
============================================================
QM Potential Energy: -2899526.1859777127 ± 5.99953460469656 kJ/mol
QM/MM Interaction Energy: 0.0 ± 0.0 kJ/mol
MM Potential Energy: 0.0 ± 0.0 kJ/mol
Total Potential Energy: -2899526.1859777127 ± 5.99953460469656 kJ/mol
Kinetic Energy: 30.419952883424408 ± 6.453264590561088 kJ/mol
Temperature: 152.44497389909242 ± 32.33955541752563 K
Total Energy: -2899495.7660248294 ± 7.467856074114925 kJ/mol
============================================================
Elapsed time: 9 minutes, 43 seconds
Performance: 0.74 ns/day
Trajectory saved as trajectory_0_3.pdb
* Info * Using 6-31G* basis set for RESP charges...                                                                       
* Info * Using GAFF (v2.11) parameters.                                                                                   
         Reference: J. Wang, R. M. Wolf, J. W. Caldwell, P. A. Kollman, D. A. Case, J. Comput. Chem. 2004,
         25, 1157-1174.
                                                                                                                          
* Info * Updated bond angle 4-6-7 (cd-cd-cc) to 126.500 deg                                                               
* Info * Updated bond angle 5-4-6 (cc-cd-cd) to 126.544 deg                                                               
* Info * Full molecule as QM region                                                                                       
QM region parameters written to qm_region.xml
No external MM atoms found in the system
* Info * System parameters written to qm_region_system.xml                                                                
* Info * System coordinates written to qm_region_system.pdb                                                               
QM/MM Simulation Parameters
============================================================
QM Driver: None
Ensemble: NVT
Integration method: LangevinIntegrator
Temperature: 250 K K
Friction: 1.0 /ps 1/ps
Timestep: 0.5 fs fs
Total simulation time in ns: 0.005
============================================================
current datapoints around the given starting structure 10 1 (2, 3, 5, 9) 
 allowed derivation from the given structure (126.0, 162.0) 
 ---------------------------------------
Step: 0 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899552.7813777146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899552.7813777146 kJ/mol
Kinetic Energy: 33.36830624938011 kJ/mol
Temperature: 167.22019901666079 K
Total Energy: -2899519.413071465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899552.617118106 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899552.617118106 kJ/mol
Kinetic Energy: 31.793210595846176 kJ/mol
Temperature: 159.32684636382376 K
Total Energy: -2899520.8239075104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 4 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899550.1857448104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899550.1857448104 kJ/mol
Kinetic Energy: 30.107754796743393 kJ/mol
Temperature: 150.88044060221912 K
Total Energy: -2899520.0779900136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 6 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899547.753837527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.753837527 kJ/mol
Kinetic Energy: 27.808071076869965 kJ/mol
Temperature: 139.3559249004444 K
Total Energy: -2899519.94576645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 8 / 10000 Time: 0.0 ps
Potential Energy QM region: -2899546.244793131 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.244793131 kJ/mol
Kinetic Energy: 25.521668419241905 kJ/mol
Temperature: 127.89796522507461 K
Total Energy: -2899520.723124712 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 10 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899544.692811532 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.692811532 kJ/mol
Kinetic Energy: 23.84786482900381 kJ/mol
Temperature: 119.50995273853688 K
Total Energy: -2899520.844946703 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 12 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899541.8992050104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.8992050104 kJ/mol
Kinetic Energy: 21.10579640418291 kJ/mol
Temperature: 105.76849327430739 K
Total Energy: -2899520.793408606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 14 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899538.309096257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.309096257 kJ/mol
Kinetic Energy: 17.700225293636322 kJ/mol
Temperature: 88.7019908688528 K
Total Energy: -2899520.6088709636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 16 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899536.4552392703 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.4552392703 kJ/mol
Kinetic Energy: 15.974534332752228 kJ/mol
Temperature: 80.05395270462469 K
Total Energy: -2899520.4807049376 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 18 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899537.519169006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.519169006 kJ/mol
Kinetic Energy: 17.082425236701965 kJ/mol
Temperature: 85.60597971081009 K
Total Energy: -2899520.4367437693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 20 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899539.7848511576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.7848511576 kJ/mol
Kinetic Energy: 19.503552749753 kJ/mol
Temperature: 97.73909253803451 K
Total Energy: -2899520.281298408 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 22 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899540.4857306513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4857306513 kJ/mol
Kinetic Energy: 20.03762537240982 kJ/mol
Temperature: 100.41551637515039 K
Total Energy: -2899520.448105279 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 24 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899539.731713308 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.731713308 kJ/mol
Kinetic Energy: 19.189147099852562 kJ/mol
Temperature: 96.16349637335682 K
Total Energy: -2899520.542566208 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 26 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899539.57770122 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.57770122 kJ/mol
Kinetic Energy: 19.370852291584015 kJ/mol
Temperature: 97.07408434556649 K
Total Energy: -2899520.2068489282 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 28 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899541.089543124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.089543124 kJ/mol
Kinetic Energy: 20.64278483390808 kJ/mol
Temperature: 103.44818110893304 K
Total Energy: -2899520.4467582903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 30 / 10000 Time: 0.01 ps
Potential Energy QM region: -2899542.887871278 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.887871278 kJ/mol
Kinetic Energy: 23.21502062678337 kJ/mol
Temperature: 116.33855013119575 K
Total Energy: -2899519.672850651 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 32 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899543.0529000987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.0529000987 kJ/mol
Kinetic Energy: 22.904245480895042 kJ/mol
Temperature: 114.7811476859984 K
Total Energy: -2899520.148654618 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 34 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899541.591208152 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.591208152 kJ/mol
Kinetic Energy: 20.788792818784714 kJ/mol
Temperature: 104.17987795043952 K
Total Energy: -2899520.802415333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 36 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899540.2338086115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.2338086115 kJ/mol
Kinetic Energy: 19.09096348285675 kJ/mol
Temperature: 95.67146408824436 K
Total Energy: -2899521.1428451287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 38 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899540.8235896532 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.8235896532 kJ/mol
Kinetic Energy: 19.794444009661674 kJ/mol
Temperature: 99.19684990847459 K
Total Energy: -2899521.0291456436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 40 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899542.837038842 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.837038842 kJ/mol
Kinetic Energy: 21.300685063004494 kJ/mol
Temperature: 106.74514818962365 K
Total Energy: -2899521.536353779 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 42 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899544.061597796 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.061597796 kJ/mol
Kinetic Energy: 21.8004037886858 kJ/mol
Temperature: 109.24941268948366 K
Total Energy: -2899522.2611940075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 44 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899543.7050288795 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.7050288795 kJ/mol
Kinetic Energy: 21.64887822419405 kJ/mol
Temperature: 108.49006533570862 K
Total Energy: -2899522.0561506553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 46 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899543.1334221037 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.1334221037 kJ/mol
Kinetic Energy: 20.55267982184887 kJ/mol
Temperature: 102.9966335255366 K
Total Energy: -2899522.580742282 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 48 / 10000 Time: 0.02 ps
Potential Energy QM region: -2899543.811974999 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.811974999 kJ/mol
Kinetic Energy: 21.68406906723976 kJ/mol
Temperature: 108.66641890108556 K
Total Energy: -2899522.127905932 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 50 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899545.181093755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.181093755 kJ/mol
Kinetic Energy: 22.801817387342453 kJ/mol
Temperature: 114.26784485124396 K
Total Energy: -2899522.379276368 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 52 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899545.8606152274 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.8606152274 kJ/mol
Kinetic Energy: 23.925607085227966 kJ/mol
Temperature: 119.89954624863748 K
Total Energy: -2899521.935008142 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 54 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899544.5757022686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.5757022686 kJ/mol
Kinetic Energy: 23.359773844480515 kJ/mol
Temperature: 117.06395889754774 K
Total Energy: -2899521.215928424 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 56 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899542.2691223924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.2691223924 kJ/mol
Kinetic Energy: 21.533666342496872 kJ/mol
Temperature: 107.91269848818264 K
Total Energy: -2899520.73545605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 58 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899540.9394686506 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.9394686506 kJ/mol
Kinetic Energy: 20.041773557662964 kJ/mol
Temperature: 100.43630437554826 K
Total Energy: -2899520.897695093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 60 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899541.579642802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.579642802 kJ/mol
Kinetic Energy: 20.524974435567856 kJ/mol
Temperature: 102.85779218989552 K
Total Energy: -2899521.0546683664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 62 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899542.544066744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.544066744 kJ/mol
Kinetic Energy: 21.371805608272552 kJ/mol
Temperature: 107.10155800092832 K
Total Energy: -2899521.1722611357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 64 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899542.3260754202 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.3260754202 kJ/mol
Kinetic Energy: 21.52405858039856 kJ/mol
Temperature: 107.86455064758871 K
Total Energy: -2899520.80201684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 66 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899541.7737607183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.7737607183 kJ/mol
Kinetic Energy: 21.27885904163122 kJ/mol
Temperature: 106.63577039829964 K
Total Energy: -2899520.4949016767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 68 / 10000 Time: 0.03 ps
Potential Energy QM region: -2899542.7515513496 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.7515513496 kJ/mol
Kinetic Energy: 22.156315863132477 kJ/mol
Temperature: 111.0330119970605 K
Total Energy: -2899520.5952354865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 70 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899545.2409728062 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.2409728062 kJ/mol
Kinetic Energy: 24.998490624129772 kJ/mol
Temperature: 125.2761391615664 K
Total Energy: -2899520.242482182 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 72 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899547.4289352335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.4289352335 kJ/mol
Kinetic Energy: 27.03484104759991 kJ/mol
Temperature: 135.48100004169166 K
Total Energy: -2899520.394094186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 74 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899547.655264435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.655264435 kJ/mol
Kinetic Energy: 27.738089859485626 kJ/mol
Temperature: 139.00522465779557 K
Total Energy: -2899519.9171745754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 76 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899546.271763109 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.271763109 kJ/mol
Kinetic Energy: 26.48478015512228 kJ/mol
Temperature: 132.7244534185588 K
Total Energy: -2899519.786982954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 78 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899545.1982634817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.1982634817 kJ/mol
Kinetic Energy: 25.312637116760015 kJ/mol
Temperature: 126.85043659894356 K
Total Energy: -2899519.885626365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 80 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899545.2359307157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.2359307157 kJ/mol
Kinetic Energy: 25.84326470643282 kJ/mol
Temperature: 129.50959617646828 K
Total Energy: -2899519.3926660093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 82 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899545.119237424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.119237424 kJ/mol
Kinetic Energy: 25.311185732483864 kJ/mol
Temperature: 126.84316320707003 K
Total Energy: -2899519.8080516914 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 84 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899543.5784354806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.5784354806 kJ/mol
Kinetic Energy: 23.918841421604156 kJ/mol
Temperature: 119.86564115290987 K
Total Energy: -2899519.659594059 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 86 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899541.2867824007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.2867824007 kJ/mol
Kinetic Energy: 20.89536216855049 kJ/mol
Temperature: 104.71393406176043 K
Total Energy: -2899520.391420232 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 88 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899540.131161761 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.131161761 kJ/mol
Kinetic Energy: 20.549351717345417 kJ/mol
Temperature: 102.9799552352675 K
Total Energy: -2899519.5818100437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 90 / 10000 Time: 0.04 ps
Potential Energy QM region: -2899540.796220717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.796220717 kJ/mol
Kinetic Energy: 20.929616130888462 kJ/mol
Temperature: 104.88559259175763 K
Total Energy: -2899519.866604586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 92 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899542.2647698126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.2647698126 kJ/mol
Kinetic Energy: 21.902199655771255 kJ/mol
Temperature: 109.75954721731634 K
Total Energy: -2899520.362570157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 94 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899542.694575603 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.694575603 kJ/mol
Kinetic Energy: 22.919525667093694 kJ/mol
Temperature: 114.85772201848187 K
Total Energy: -2899519.775049936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 96 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899541.579789157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.579789157 kJ/mol
Kinetic Energy: 21.98415344953537 kJ/mol
Temperature: 110.17024620817867 K
Total Energy: -2899519.5956357075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 98 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899540.1894480684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.1894480684 kJ/mol
Kinetic Energy: 21.033254116773605 kJ/mol
Temperature: 105.40495861818641 K
Total Energy: -2899519.1561939516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 100 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899540.250919207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.250919207 kJ/mol
Kinetic Energy: 21.97232561931014 kJ/mol
Temperature: 110.1109728333356 K
Total Energy: -2899518.2785935877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 102 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899541.351622788 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.351622788 kJ/mol
Kinetic Energy: 23.082143381237984 kJ/mol
Temperature: 115.67265599564014 K
Total Energy: -2899518.2694794065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 104 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899541.321190316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.321190316 kJ/mol
Kinetic Energy: 22.408923536539078 kJ/mol
Temperature: 112.29891698799699 K
Total Energy: -2899518.9122667797 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 106 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899539.049408347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.049408347 kJ/mol
Kinetic Energy: 20.33884532749653 kJ/mol
Temperature: 101.925034432823 K
Total Energy: -2899518.7105630194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 108 / 10000 Time: 0.05 ps
Potential Energy QM region: -2899536.3272616775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3272616775 kJ/mol
Kinetic Energy: 18.4365643709898 kJ/mol
Temperature: 92.39204232482325 K
Total Energy: -2899517.8906973065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.6856382595208211 kJ/mol
Step: 110 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899535.95688928 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.95688928 kJ/mol
Kinetic Energy: 17.74886082112789 kJ/mol
Temperature: 88.94572042844266 K
Total Energy: -2899518.208028459 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 112 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899538.114000041 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.114000041 kJ/mol
Kinetic Energy: 20.64611256122589 kJ/mol
Temperature: 103.46485750899359 K
Total Energy: -2899517.46788748 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 114 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899540.4270657236 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4270657236 kJ/mol
Kinetic Energy: 22.666471272706985 kJ/mol
Temperature: 113.58957835319853 K
Total Energy: -2899517.760594451 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 116 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899541.1967098764 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.1967098764 kJ/mol
Kinetic Energy: 23.355575427412987 kJ/mol
Temperature: 117.04291916804094 K
Total Energy: -2899517.841134449 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 118 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899541.455067118 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.455067118 kJ/mol
Kinetic Energy: 23.31895899772644 kJ/mol
Temperature: 116.85942149172187 K
Total Energy: -2899518.1361081204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 120 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899543.0841678865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.0841678865 kJ/mol
Kinetic Energy: 24.808815479278564 kJ/mol
Temperature: 124.32561097971953 K
Total Energy: -2899518.2753524072 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 122 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899546.2231873632 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.2231873632 kJ/mol
Kinetic Energy: 28.206834584474564 kJ/mol
Temperature: 141.35426765730702 K
Total Energy: -2899518.0163527788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 124 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899547.9527149056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.9527149056 kJ/mol
Kinetic Energy: 29.049814641475677 kJ/mol
Temperature: 145.57873418687265 K
Total Energy: -2899518.902900264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 126 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899546.59599662 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899546.59599662 kJ/mol
Kinetic Energy: 27.24011132121086 kJ/mol
Temperature: 136.50968084283556 K
Total Energy: -2899519.355885299 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 128 / 10000 Time: 0.06 ps
Potential Energy QM region: -2899543.7624919843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.7624919843 kJ/mol
Kinetic Energy: 25.472213327884674 kJ/mol
Temperature: 127.6501285456418 K
Total Energy: -2899518.2902786564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 130 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899541.7394705857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.7394705857 kJ/mol
Kinetic Energy: 23.062291860580444 kJ/mol
Temperature: 115.57317311477924 K
Total Energy: -2899518.677178725 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 132 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899541.3010829585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.3010829585 kJ/mol
Kinetic Energy: 23.01293959468603 kJ/mol
Temperature: 115.32585172953692 K
Total Energy: -2899518.288143364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 134 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899540.9617504687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.9617504687 kJ/mol
Kinetic Energy: 23.237699899822474 kJ/mol
Temperature: 116.45220386365699 K
Total Energy: -2899517.724050569 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 136 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899539.6223215098 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.6223215098 kJ/mol
Kinetic Energy: 21.831272669136524 kJ/mol
Temperature: 109.40410739570622 K
Total Energy: -2899517.7910488406 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 138 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899538.0708611687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0708611687 kJ/mol
Kinetic Energy: 20.81762531399727 kJ/mol
Temperature: 104.32436762131336 K
Total Energy: -2899517.2532358547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 140 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899538.2779269447 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2779269447 kJ/mol
Kinetic Energy: 20.153325602412224 kJ/mol
Temperature: 100.99533050604097 K
Total Energy: -2899518.1246013422 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 142 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899541.0235448717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.0235448717 kJ/mol
Kinetic Energy: 22.846336215734482 kJ/mol
Temperature: 114.4909441985128 K
Total Energy: -2899518.177208656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 144 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899544.4111992484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.4111992484 kJ/mol
Kinetic Energy: 25.64451277256012 kJ/mol
Temperature: 128.51358104496137 K
Total Energy: -2899518.766686476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 146 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899545.7439361643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.7439361643 kJ/mol
Kinetic Energy: 27.570910334587097 kJ/mol
Temperature: 138.16742985885932 K
Total Energy: -2899518.1730258297 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 148 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899544.992450485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.992450485 kJ/mol
Kinetic Energy: 27.13886520266533 kJ/mol
Temperature: 136.00230129631865 K
Total Energy: -2899517.8535852823 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.6183187059387891 kJ/mol
Step: 150 / 10000 Time: 0.07 ps
Potential Energy QM region: -2899544.703978947 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.703978947 kJ/mol
Kinetic Energy: 26.69910452514887 kJ/mol
Temperature: 133.79850744881492 K
Total Energy: -2899518.0048744217 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 152 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899545.5518028946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.5518028946 kJ/mol
Kinetic Energy: 28.45507373660803 kJ/mol
Temperature: 142.59828046734458 K
Total Energy: -2899517.096729158 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 154 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899545.9985982957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.9985982957 kJ/mol
Kinetic Energy: 28.877541013062 kJ/mol
Temperature: 144.71541106182812 K
Total Energy: -2899517.1210572827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 156 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899544.658320556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.658320556 kJ/mol
Kinetic Energy: 27.16669002175331 kJ/mol
Temperature: 136.1417411513332 K
Total Energy: -2899517.491630534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 158 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899541.92920139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.92920139 kJ/mol
Kinetic Energy: 25.594285175204277 kJ/mol
Temperature: 128.2618730690395 K
Total Energy: -2899516.334916215 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 160 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899539.6888232455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.6888232455 kJ/mol
Kinetic Energy: 23.365576177835464 kJ/mol
Temperature: 117.09303640993701 K
Total Energy: -2899516.3232470676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 162 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899539.5315653435 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5315653435 kJ/mol
Kinetic Energy: 22.833322586491704 kJ/mol
Temperature: 114.4257283719844 K
Total Energy: -2899516.698242757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 164 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899540.632890581 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.632890581 kJ/mol
Kinetic Energy: 23.888312340714037 kJ/mol
Temperature: 119.71264930057885 K
Total Energy: -2899516.7445782404 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 166 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899540.975352092 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.975352092 kJ/mol
Kinetic Energy: 23.822847690433264 kJ/mol
Temperature: 119.38458314802396 K
Total Energy: -2899517.1525044017 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 168 / 10000 Time: 0.08 ps
Potential Energy QM region: -2899539.7656083372 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.7656083372 kJ/mol
Kinetic Energy: 23.050675329752266 kJ/mol
Temperature: 115.51495863477376 K
Total Energy: -2899516.7149330075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 170 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899538.673845132 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.673845132 kJ/mol
Kinetic Energy: 22.283912293612957 kJ/mol
Temperature: 111.6724421299327 K
Total Energy: -2899516.3899328383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 172 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899539.3165306775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.3165306775 kJ/mol
Kinetic Energy: 23.08751691877842 kJ/mol
Temperature: 115.69958466292759 K
Total Energy: -2899516.2290137587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 174 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899540.724141115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.724141115 kJ/mol
Kinetic Energy: 24.859156472608447 kJ/mol
Temperature: 124.57788722234349 K
Total Energy: -2899515.8649846422 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 176 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899541.109631269 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.109631269 kJ/mol
Kinetic Energy: 25.28423936665058 kJ/mol
Temperature: 126.70812558712788 K
Total Energy: -2899515.825391902 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 178 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899539.8155465876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.8155465876 kJ/mol
Kinetic Energy: 23.938533067703247 kJ/mol
Temperature: 119.96432284670176 K
Total Energy: -2899515.87701352 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 180 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899538.1437718044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1437718044 kJ/mol
Kinetic Energy: 22.693790942430496 kJ/mol
Temperature: 113.7264867288917 K
Total Energy: -2899515.449980862 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 182 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899537.901324556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.901324556 kJ/mol
Kinetic Energy: 22.315811954438686 kJ/mol
Temperature: 111.83230243545665 K
Total Energy: -2899515.585512602 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 184 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899539.5291029797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5291029797 kJ/mol
Kinetic Energy: 23.886354602873325 kJ/mol
Temperature: 119.70283839471807 K
Total Energy: -2899515.642748377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 186 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899541.177209231 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.177209231 kJ/mol
Kinetic Energy: 25.447184704244137 kJ/mol
Temperature: 127.52470139944492 K
Total Energy: -2899515.730024527 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 188 / 10000 Time: 0.09 ps
Potential Energy QM region: -2899541.2358361008 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.2358361008 kJ/mol
Kinetic Energy: 25.70503018796444 kJ/mol
Temperature: 128.8168548812854 K
Total Energy: -2899515.530805913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 190 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899540.4021351933 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.4021351933 kJ/mol
Kinetic Energy: 24.565462738275528 kJ/mol
Temperature: 123.10608567694713 K
Total Energy: -2899515.836672455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 192 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899540.7368329633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.7368329633 kJ/mol
Kinetic Energy: 25.34813243150711 kJ/mol
Temperature: 127.0283159780109 K
Total Energy: -2899515.388700532 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 194 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899542.2264051572 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.2264051572 kJ/mol
Kinetic Energy: 26.29914489388466 kJ/mol
Temperature: 131.7941704998913 K
Total Energy: -2899515.9272602634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 196 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899543.4191729994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.4191729994 kJ/mol
Kinetic Energy: 27.349547505378723 kJ/mol
Temperature: 137.05810365936716 K
Total Energy: -2899516.069625494 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 198 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899542.671593066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.671593066 kJ/mol
Kinetic Energy: 26.805625781416893 kJ/mol
Temperature: 134.33232254687596 K
Total Energy: -2899515.8659672844 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 200 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899540.0866204025 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.0866204025 kJ/mol
Kinetic Energy: 24.459407672286034 kJ/mol
Temperature: 122.57460682066512 K
Total Energy: -2899515.6272127302 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 202 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899537.8980884287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8980884287 kJ/mol
Kinetic Energy: 21.644336968660355 kJ/mol
Temperature: 108.46730752329661 K
Total Energy: -2899516.25375146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 204 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899537.732091294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.732091294 kJ/mol
Kinetic Energy: 21.528977140784264 kJ/mol
Temperature: 107.88919926596407 K
Total Energy: -2899516.2031141534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 206 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899538.697256006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.697256006 kJ/mol
Kinetic Energy: 22.38635917007923 kJ/mol
Temperature: 112.18583909240645 K
Total Energy: -2899516.3108968358 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 208 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899538.9439546927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9439546927 kJ/mol
Kinetic Energy: 22.112059757113457 kJ/mol
Temperature: 110.8112292430635 K
Total Energy: -2899516.8318949356 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 210 / 10000 Time: 0.1 ps
Potential Energy QM region: -2899538.5078135883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5078135883 kJ/mol
Kinetic Energy: 21.318086683750153 kJ/mol
Temperature: 106.83235376915034 K
Total Energy: -2899517.1897269045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 212 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899539.4574913587 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.4574913587 kJ/mol
Kinetic Energy: 22.995250672101974 kJ/mol
Temperature: 115.23720638048054 K
Total Energy: -2899516.4622406866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 214 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899542.4615902016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.4615902016 kJ/mol
Kinetic Energy: 25.662478893995285 kJ/mol
Temperature: 128.603615533961 K
Total Energy: -2899516.7991113076 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 216 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899545.860802843 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.860802843 kJ/mol
Kinetic Energy: 29.888560384511948 kJ/mol
Temperature: 149.7819810950824 K
Total Energy: -2899515.9722424583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 218 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899547.726737504 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.726737504 kJ/mol
Kinetic Energy: 32.59860599040985 kJ/mol
Temperature: 163.3629630656879 K
Total Energy: -2899515.1281315135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 220 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899547.3497811295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.3497811295 kJ/mol
Kinetic Energy: 32.33679401874542 kJ/mol
Temperature: 162.0509321319187 K
Total Energy: -2899515.0129871108 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 222 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899545.9092329256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.9092329256 kJ/mol
Kinetic Energy: 31.31132209300995 kJ/mol
Temperature: 156.9119353178185 K
Total Energy: -2899514.5979108326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 224 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899545.383881252 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.383881252 kJ/mol
Kinetic Energy: 30.934223771095276 kJ/mol
Temperature: 155.02216434867944 K
Total Energy: -2899514.4496574807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 226 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899545.401126731 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.401126731 kJ/mol
Kinetic Energy: 30.586414337158203 kJ/mol
Temperature: 153.27917019344238 K
Total Energy: -2899514.814712394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 228 / 10000 Time: 0.11 ps
Potential Energy QM region: -2899544.0809313464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.0809313464 kJ/mol
Kinetic Energy: 28.999391555786133 kJ/mol
Temperature: 145.32604655085586 K
Total Energy: -2899515.0815397906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 230 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899540.884653766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.884653766 kJ/mol
Kinetic Energy: 25.492400139570236 kJ/mol
Temperature: 127.75129168656792 K
Total Energy: -2899515.3922536266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 232 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899538.001055061 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.001055061 kJ/mol
Kinetic Energy: 22.24483849108219 kJ/mol
Temperature: 111.47662970281397 K
Total Energy: -2899515.75621657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 234 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899537.651885656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.651885656 kJ/mol
Kinetic Energy: 21.82397081889212 kJ/mol
Temperature: 109.3675152821619 K
Total Energy: -2899515.8279148373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 236 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899539.1610180372 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1610180372 kJ/mol
Kinetic Energy: 23.88000789284706 kJ/mol
Temperature: 119.67103282131673 K
Total Energy: -2899515.2810101444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 238 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899540.2457165197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.2457165197 kJ/mol
Kinetic Energy: 23.987408401444554 kJ/mol
Temperature: 120.20925415889202 K
Total Energy: -2899516.258308118 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 240 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899539.748892745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.748892745 kJ/mol
Kinetic Energy: 24.264788817614317 kJ/mol
Temperature: 121.59930398786989 K
Total Energy: -2899515.4841039274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 242 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899538.742146602 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.742146602 kJ/mol
Kinetic Energy: 22.905308021232486 kJ/mol
Temperature: 114.78647244552808 K
Total Energy: -2899515.8368385807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 244 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899538.7993702656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7993702656 kJ/mol
Kinetic Energy: 22.97780082374811 kJ/mol
Temperature: 115.14975911561982 K
Total Energy: -2899515.821569442 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 246 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899540.034682088 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.034682088 kJ/mol
Kinetic Energy: 23.91630332171917 kJ/mol
Temperature: 119.85292185080566 K
Total Energy: -2899516.1183787663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 248 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899540.5352078397 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.5352078397 kJ/mol
Kinetic Energy: 24.703456044197083 kJ/mol
Temperature: 123.79761817208532 K
Total Energy: -2899515.8317517955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 250 / 10000 Time: 0.12 ps
Potential Energy QM region: -2899538.852038854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.852038854 kJ/mol
Kinetic Energy: 22.971166282892227 kJ/mol
Temperature: 115.11651112172963 K
Total Energy: -2899515.880872571 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 252 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899535.9449447766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9449447766 kJ/mol
Kinetic Energy: 19.84932877123356 kJ/mol
Temperature: 99.47189655556664 K
Total Energy: -2899516.0956160054 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 254 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899534.702467125 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.702467125 kJ/mol
Kinetic Energy: 19.119359895586967 kJ/mol
Temperature: 95.8137683979872 K
Total Energy: -2899515.5831072293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 256 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899536.306121378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.306121378 kJ/mol
Kinetic Energy: 20.44782143831253 kJ/mol
Temperature: 102.47115166162456 K
Total Energy: -2899515.85829994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 258 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899539.066082648 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.066082648 kJ/mol
Kinetic Energy: 23.00691856443882 kJ/mol
Temperature: 115.29567825088627 K
Total Energy: -2899516.0591640836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 260 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899540.7729350594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.7729350594 kJ/mol
Kinetic Energy: 25.23163613677025 kJ/mol
Temperature: 126.44451248960448 K
Total Energy: -2899515.5412989226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 262 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899541.1534016714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.1534016714 kJ/mol
Kinetic Energy: 25.193593710660934 kJ/mol
Temperature: 126.2538686487834 K
Total Energy: -2899515.959807961 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 264 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899542.048587166 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.048587166 kJ/mol
Kinetic Energy: 25.656267270445824 kJ/mol
Temperature: 128.57248692592214 K
Total Energy: -2899516.3923198953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 266 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899544.9675218803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.9675218803 kJ/mol
Kinetic Energy: 27.919197984039783 kJ/mol
Temperature: 139.91282051852474 K
Total Energy: -2899517.0483238962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 268 / 10000 Time: 0.13 ps
Potential Energy QM region: -2899548.0286074956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899548.0286074956 kJ/mol
Kinetic Energy: 31.104147225618362 kJ/mol
Temperature: 155.87370993419972 K
Total Energy: -2899516.92446027 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 270 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899548.46297393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899548.46297393 kJ/mol
Kinetic Energy: 31.69918704032898 kJ/mol
Temperature: 158.85566159500945 K
Total Energy: -2899516.7637868896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.0034515123052348976 kJ/mol
Step: 272 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899545.6721422193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.6721422193 kJ/mol
Kinetic Energy: 28.925520315766335 kJ/mol
Temperature: 144.9558520505597 K
Total Energy: -2899516.7466219035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 274 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899542.351700651 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.351700651 kJ/mol
Kinetic Energy: 25.208315450698137 kJ/mol
Temperature: 126.32764441314177 K
Total Energy: -2899517.1433852003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 276 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899541.1806450193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.1806450193 kJ/mol
Kinetic Energy: 24.7650698274374 kJ/mol
Temperature: 124.10638628931054 K
Total Energy: -2899516.415575192 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 278 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899541.735857256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.735857256 kJ/mol
Kinetic Energy: 25.681599617004395 kJ/mol
Temperature: 128.69943613339538 K
Total Energy: -2899516.054257639 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 280 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899542.0458295876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.0458295876 kJ/mol
Kinetic Energy: 25.11523889005184 kJ/mol
Temperature: 125.86120536529981 K
Total Energy: -2899516.9305906976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 282 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899541.1359561887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.1359561887 kJ/mol
Kinetic Energy: 24.70112096518278 kJ/mol
Temperature: 123.78591627824112 K
Total Energy: -2899516.4348352235 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 284 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899540.143577044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.143577044 kJ/mol
Kinetic Energy: 23.73133508488536 kJ/mol
Temperature: 118.9259816236347 K
Total Energy: -2899516.412241959 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 286 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899540.934087946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.934087946 kJ/mol
Kinetic Energy: 24.79526307154447 kJ/mol
Temperature: 124.25769514660792 K
Total Energy: -2899516.1388248745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 288 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899543.646826089 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.646826089 kJ/mol
Kinetic Energy: 27.845344616798684 kJ/mol
Temperature: 139.54271558494463 K
Total Energy: -2899515.8014814723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 290 / 10000 Time: 0.14 ps
Potential Energy QM region: -2899545.721878009 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.721878009 kJ/mol
Kinetic Energy: 30.51999067887664 kJ/mol
Temperature: 152.94629811793916 K
Total Energy: -2899515.20188733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 292 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899544.853642235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.853642235 kJ/mol
Kinetic Energy: 29.124092184007168 kJ/mol
Temperature: 145.95096481049967 K
Total Energy: -2899515.729550051 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 294 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899542.041987335 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.041987335 kJ/mol
Kinetic Energy: 25.48911076411605 kJ/mol
Temperature: 127.7348074810473 K
Total Energy: -2899516.5528765707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 296 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899539.584335749 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.584335749 kJ/mol
Kinetic Energy: 23.5577078780625 kJ/mol
Temperature: 118.05587524596488 K
Total Energy: -2899516.026627871 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 298 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899538.5494436384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5494436384 kJ/mol
Kinetic Energy: 22.348603576421738 kJ/mol
Temperature: 111.9966326688555 K
Total Energy: -2899516.200840062 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 300 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899538.2033046074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2033046074 kJ/mol
Kinetic Energy: 22.38799485564232 kJ/mol
Temperature: 112.19403608218903 K
Total Energy: -2899515.815309752 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 302 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899536.9584555854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.9584555854 kJ/mol
Kinetic Energy: 21.00745192170143 kJ/mol
Temperature: 105.27565483624466 K
Total Energy: -2899515.9510036637 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 304 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899535.058621706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.058621706 kJ/mol
Kinetic Energy: 19.17542077600956 kJ/mol
Temperature: 96.09470898607861 K
Total Energy: -2899515.88320093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 306 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899534.422852928 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.422852928 kJ/mol
Kinetic Energy: 18.314376082271338 kJ/mol
Temperature: 91.7797142730395 K
Total Energy: -2899516.1084768455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 308 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899536.451981463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.451981463 kJ/mol
Kinetic Energy: 20.442457258701324 kJ/mol
Temperature: 102.44426989017823 K
Total Energy: -2899516.0095242043 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 310 / 10000 Time: 0.15 ps
Potential Energy QM region: -2899540.240659445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.240659445 kJ/mol
Kinetic Energy: 23.531653493642807 kJ/mol
Temperature: 117.92530765540883 K
Total Energy: -2899516.7090059514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.6734189218083066 kJ/mol
Step: 312 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899543.1890991717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.1890991717 kJ/mol
Kinetic Energy: 26.53687274456024 kJ/mol
Temperature: 132.98550751905788 K
Total Energy: -2899516.652226427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 314 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899544.245459714 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.245459714 kJ/mol
Kinetic Energy: 27.624854028224945 kJ/mol
Temperature: 138.43776048692297 K
Total Energy: -2899516.6206056857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 316 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899544.751548076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.751548076 kJ/mol
Kinetic Energy: 27.1084985435009 kJ/mol
Temperature: 135.8501233957984 K
Total Energy: -2899517.6430495325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 318 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899545.7914074394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.7914074394 kJ/mol
Kinetic Energy: 28.042244017124176 kJ/mol
Temperature: 140.52944702592995 K
Total Energy: -2899517.7491634223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 320 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899552.7813777146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899552.7813777146 kJ/mol
Kinetic Energy: 59.56912446022034 kJ/mol
Temperature: 298.52162027766485 K
Total Energy: -2899493.2122532544 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 322 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899548.507102295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899548.507102295 kJ/mol
Kinetic Energy: 52.94143092632294 kJ/mol
Temperature: 265.3079407016945 K
Total Energy: -2899495.5656713685 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 324 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899540.513125362 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.513125362 kJ/mol
Kinetic Energy: 46.18920785188675 kJ/mol
Temperature: 231.47020024601633 K
Total Energy: -2899494.32391751 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 326 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899533.3424648973 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3424648973 kJ/mol
Kinetic Energy: 39.18213364481926 kJ/mol
Temperature: 196.35531204421846 K
Total Energy: -2899494.1603312525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 328 / 10000 Time: 0.16 ps
Potential Energy QM region: -2899528.1429929584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1429929584 kJ/mol
Kinetic Energy: 33.746734481304884 kJ/mol
Temperature: 169.11663462783775 K
Total Energy: -2899494.396258477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 330 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899523.6290221806 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6290221806 kJ/mol
Kinetic Energy: 28.98723780363798 kJ/mol
Temperature: 145.2651398677949 K
Total Energy: -2899494.641784377 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 332 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899518.9646696495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.9646696495 kJ/mol
Kinetic Energy: 24.96885086596012 kJ/mol
Temperature: 125.12760401498471 K
Total Energy: -2899493.9958187835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 334 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899515.016201723 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.016201723 kJ/mol
Kinetic Energy: 21.00152026116848 kJ/mol
Temperature: 105.24592922034415 K
Total Energy: -2899494.0146814617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 336 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899514.7872812594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.7872812594 kJ/mol
Kinetic Energy: 21.24274604022503 kJ/mol
Temperature: 106.45479557635029 K
Total Energy: -2899493.544535219 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 338 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899520.137020059 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.137020059 kJ/mol
Kinetic Energy: 26.919513553380966 kJ/mol
Temperature: 134.90305381957128 K
Total Energy: -2899493.2175065055 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 340 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899526.7432688735 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7432688735 kJ/mol
Kinetic Energy: 33.327127397060394 kJ/mol
Temperature: 167.0138374522254 K
Total Energy: -2899493.4161414765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 342 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899529.6573848883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6573848883 kJ/mol
Kinetic Energy: 35.91358633339405 kJ/mol
Temperature: 179.9754835978151 K
Total Energy: -2899493.743798555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 344 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899529.5330633633 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5330633633 kJ/mol
Kinetic Energy: 36.029984682798386 kJ/mol
Temperature: 180.55879624806283 K
Total Energy: -2899493.5030786805 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 346 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899530.2966093337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2966093337 kJ/mol
Kinetic Energy: 37.01367397606373 kJ/mol
Temperature: 185.4884057452019 K
Total Energy: -2899493.2829353577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 348 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899533.3495880608 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3495880608 kJ/mol
Kinetic Energy: 38.84652489423752 kJ/mol
Temperature: 194.6734597606596 K
Total Energy: -2899494.5030631665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 350 / 10000 Time: 0.17 ps
Potential Energy QM region: -2899536.8019671384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8019671384 kJ/mol
Kinetic Energy: 42.4411418735981 kJ/mol
Temperature: 212.6873368266707 K
Total Energy: -2899494.360825265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 352 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899538.342953306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.342953306 kJ/mol
Kinetic Energy: 44.425003349781036 kJ/mol
Temperature: 222.6291573191316 K
Total Energy: -2899493.9179499564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 354 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899537.2923694956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2923694956 kJ/mol
Kinetic Energy: 43.774426221847534 kJ/mol
Temperature: 219.36888884773595 K
Total Energy: -2899493.5179432738 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 356 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899535.404975176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.404975176 kJ/mol
Kinetic Energy: 40.6649968624115 kJ/mol
Temperature: 203.78645585197066 K
Total Energy: -2899494.7399783134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 358 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899535.7870956752 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7870956752 kJ/mol
Kinetic Energy: 40.91734665632248 kJ/mol
Temperature: 205.05106851897983 K
Total Energy: -2899494.869749019 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 360 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899537.720684156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.720684156 kJ/mol
Kinetic Energy: 44.289672911167145 kJ/mol
Temperature: 221.9509693790875 K
Total Energy: -2899493.4310112447 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.9793638518953918 kJ/mol
Step: 362 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899536.5427234946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5427234946 kJ/mol
Kinetic Energy: 44.195057183504105 kJ/mol
Temperature: 221.4768170294994 K
Total Energy: -2899492.347666311 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 364 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899531.4203854036 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4203854036 kJ/mol
Kinetic Energy: 39.64801740646362 kJ/mol
Temperature: 198.69001776043228 K
Total Energy: -2899491.772367997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 366 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899526.489183252 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.489183252 kJ/mol
Kinetic Energy: 35.37315967679024 kJ/mol
Temperature: 177.26721748458147 K
Total Energy: -2899491.1160235754 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 368 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899524.324970812 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.324970812 kJ/mol
Kinetic Energy: 33.37608876824379 kJ/mol
Temperature: 167.2591999279899 K
Total Energy: -2899490.948882044 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 370 / 10000 Time: 0.18 ps
Potential Energy QM region: -2899524.219753172 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.219753172 kJ/mol
Kinetic Energy: 33.13489148020744 kJ/mol
Temperature: 166.05047635040447 K
Total Energy: -2899491.0848616916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 372 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899524.4248560844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4248560844 kJ/mol
Kinetic Energy: 33.76869413256645 kJ/mol
Temperature: 169.22668208505215 K
Total Energy: -2899490.656161952 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 374 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899524.242184849 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.242184849 kJ/mol
Kinetic Energy: 33.91254508495331 kJ/mol
Temperature: 169.94756928583158 K
Total Energy: -2899490.329639764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 376 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899524.428324371 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.428324371 kJ/mol
Kinetic Energy: 34.654003739356995 kJ/mol
Temperature: 173.6632767246625 K
Total Energy: -2899489.7743206318 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 378 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899526.7340984815 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7340984815 kJ/mol
Kinetic Energy: 37.17132741212845 kJ/mol
Temperature: 186.2784619967053 K
Total Energy: -2899489.5627710694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 380 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899531.32225686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.32225686 kJ/mol
Kinetic Energy: 41.793064296245575 kJ/mol
Temperature: 209.43959447339685 K
Total Energy: -2899489.5291925636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 382 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899534.5547985383 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5547985383 kJ/mol
Kinetic Energy: 45.71240195631981 kJ/mol
Temperature: 229.08075991442917 K
Total Energy: -2899488.842396582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 384 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899533.634932719 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.634932719 kJ/mol
Kinetic Energy: 44.982378363609314 kJ/mol
Temperature: 225.42235755059403 K
Total Energy: -2899488.6525543556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 386 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899531.0436364547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0436364547 kJ/mol
Kinetic Energy: 41.47629852592945 kJ/mol
Temperature: 207.85217092369504 K
Total Energy: -2899489.567337929 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 388 / 10000 Time: 0.19 ps
Potential Energy QM region: -2899529.659049915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.659049915 kJ/mol
Kinetic Energy: 40.716420114040375 kJ/mol
Temperature: 204.04415566769399 K
Total Energy: -2899488.942629801 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 390 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899528.791742342 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.791742342 kJ/mol
Kinetic Energy: 38.5738625228405 kJ/mol
Temperature: 193.30705369651568 K
Total Energy: -2899490.217879819 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 392 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899526.9350128425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9350128425 kJ/mol
Kinetic Energy: 37.042273834347725 kJ/mol
Temperature: 185.63172959143958 K
Total Energy: -2899489.892739008 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 394 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899524.2259245845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2259245845 kJ/mol
Kinetic Energy: 35.02950622141361 kJ/mol
Temperature: 175.54505038471825 K
Total Energy: -2899489.196418363 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 396 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899521.6456950316 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6456950316 kJ/mol
Kinetic Energy: 32.32258319109678 kJ/mol
Temperature: 161.9797167274017 K
Total Energy: -2899489.3231118405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 398 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899520.762436012 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.762436012 kJ/mol
Kinetic Energy: 31.829335123300552 kJ/mol
Temperature: 159.50787894681307 K
Total Energy: -2899488.9331008885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 400 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899522.4707987984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4707987984 kJ/mol
Kinetic Energy: 33.05957002192736 kJ/mol
Temperature: 165.6730143015462 K
Total Energy: -2899489.4112287764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 402 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899525.2711128485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.2711128485 kJ/mol
Kinetic Energy: 36.436344020068645 kJ/mol
Temperature: 182.59520435169182 K
Total Energy: -2899488.8347688285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 404 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899525.974664074 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.974664074 kJ/mol
Kinetic Energy: 37.39209037274122 kJ/mol
Temperature: 187.38478204583458 K
Total Energy: -2899488.582573701 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 406 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899525.1828087093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1828087093 kJ/mol
Kinetic Energy: 36.326744481921196 kJ/mol
Temperature: 182.04596291150062 K
Total Energy: -2899488.8560642274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 408 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899525.352743362 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.352743362 kJ/mol
Kinetic Energy: 35.877269357442856 kJ/mol
Temperature: 179.79348658841175 K
Total Energy: -2899489.4754740046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 410 / 10000 Time: 0.2 ps
Potential Energy QM region: -2899527.1036805147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1036805147 kJ/mol
Kinetic Energy: 37.289177253842354 kJ/mol
Temperature: 186.86904858021964 K
Total Energy: -2899489.814503261 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 412 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899528.7560339835 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7560339835 kJ/mol
Kinetic Energy: 37.94188749790192 kJ/mol
Temperature: 190.1400068391178 K
Total Energy: -2899490.8141464856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 414 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899529.1832147697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1832147697 kJ/mol
Kinetic Energy: 38.98619544506073 kJ/mol
Temperature: 195.37339751389385 K
Total Energy: -2899490.1970193246 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 416 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899552.7813777146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899552.7813777146 kJ/mol
Kinetic Energy: 48.479293167591095 kJ/mol
Temperature: 242.94661500303826 K
Total Energy: -2899504.302084547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 418 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899551.3458579276 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899551.3458579276 kJ/mol
Kinetic Energy: 44.59093461558223 kJ/mol
Temperature: 223.46069665717866 K
Total Energy: -2899506.754923312 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 420 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899545.137097626 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.137097626 kJ/mol
Kinetic Energy: 38.99846759438515 kJ/mol
Temperature: 195.43489752642233 K
Total Energy: -2899506.1386300316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 422 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899539.5104200216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.5104200216 kJ/mol
Kinetic Energy: 34.143026009202 kJ/mol
Temperature: 171.10258943382385 K
Total Energy: -2899505.3673940124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 424 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899537.0632537077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0632537077 kJ/mol
Kinetic Energy: 31.2094104886055 kJ/mol
Temperature: 156.40122078998908 K
Total Energy: -2899505.853843219 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 426 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899535.7868235465 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7868235465 kJ/mol
Kinetic Energy: 29.49584060907364 kJ/mol
Temperature: 147.81392558409004 K
Total Energy: -2899506.2909829374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 428 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899531.8212492075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8212492075 kJ/mol
Kinetic Energy: 25.711512096226215 kJ/mol
Temperature: 128.84933798011102 K
Total Energy: -2899506.1097371113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 430 / 10000 Time: 0.21 ps
Potential Energy QM region: -2899524.932582753 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.932582753 kJ/mol
Kinetic Energy: 18.9270139336586 kJ/mol
Temperature: 94.84985582198374 K
Total Energy: -2899506.005568819 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 432 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899520.2038061363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2038061363 kJ/mol
Kinetic Energy: 14.42153013497591 kJ/mol
Temperature: 72.27130802721648 K
Total Energy: -2899505.7822760013 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 434 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899522.0988482116 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.0988482116 kJ/mol
Kinetic Energy: 16.19231579452753 kJ/mol
Temperature: 81.14533142513982 K
Total Energy: -2899505.906532417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 436 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899527.6100014253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6100014253 kJ/mol
Kinetic Energy: 20.87511621415615 kJ/mol
Temperature: 104.61247453613147 K
Total Energy: -2899506.734885211 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 438 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899530.4597427454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4597427454 kJ/mol
Kinetic Energy: 22.91911843046546 kJ/mol
Temperature: 114.85568121396781 K
Total Energy: -2899507.540624315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 440 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899529.837304926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.837304926 kJ/mol
Kinetic Energy: 22.542287349700928 kJ/mol
Temperature: 112.9672494832659 K
Total Energy: -2899507.2950175763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 442 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899529.4320203373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4320203373 kJ/mol
Kinetic Energy: 21.832632551901042 kJ/mol
Temperature: 109.41092224165082 K
Total Energy: -2899507.5993877854 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 444 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899532.4474292155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4474292155 kJ/mol
Kinetic Energy: 24.757103875279427 kJ/mol
Temperature: 124.06646612988565 K
Total Energy: -2899507.6903253403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 446 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899537.2087644665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2087644665 kJ/mol
Kinetic Energy: 29.41563281789422 kJ/mol
Temperature: 147.4119764200099 K
Total Energy: -2899507.7931316486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 448 / 10000 Time: 0.22 ps
Potential Energy QM region: -2899539.517104832 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.517104832 kJ/mol
Kinetic Energy: 32.57861204445362 kJ/mol
Temperature: 163.26276644207317 K
Total Energy: -2899506.9384927875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 450 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899536.793488194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.793488194 kJ/mol
Kinetic Energy: 29.05456993728876 kJ/mol
Temperature: 145.60256462963784 K
Total Energy: -2899507.7389182565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 452 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899531.9355457877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9355457877 kJ/mol
Kinetic Energy: 25.420966036617756 kJ/mol
Temperature: 127.39331052854878 K
Total Energy: -2899506.514579751 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 454 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899530.1333632194 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1333632194 kJ/mol
Kinetic Energy: 23.939668148756027 kJ/mol
Temperature: 119.97001113300936 K
Total Energy: -2899506.1936950707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 456 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899531.5448958525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5448958525 kJ/mol
Kinetic Energy: 24.658946633338928 kJ/mol
Temperature: 123.57456601935722 K
Total Energy: -2899506.885949219 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 458 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899531.7478211895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7478211895 kJ/mol
Kinetic Energy: 25.251207694411278 kJ/mol
Temperature: 126.54259237832703 K
Total Energy: -2899506.496613495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 460 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899529.258400517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.258400517 kJ/mol
Kinetic Energy: 23.28739071637392 kJ/mol
Temperature: 116.70122184410026 K
Total Energy: -2899505.9710098007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 462 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899527.0160019393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0160019393 kJ/mol
Kinetic Energy: 21.03483594954014 kJ/mol
Temperature: 105.41288573285786 K
Total Energy: -2899505.98116599 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 464 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899528.24848372 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.24848372 kJ/mol
Kinetic Energy: 22.820110976696014 kJ/mol
Temperature: 114.35952039598303 K
Total Energy: -2899505.428372743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 466 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899532.608472302 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.608472302 kJ/mol
Kinetic Energy: 27.099612072110176 kJ/mol
Temperature: 135.8055901940408 K
Total Energy: -2899505.50886023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 468 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899536.92105013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.92105013 kJ/mol
Kinetic Energy: 31.340390518307686 kJ/mol
Temperature: 157.05760731648277 K
Total Energy: -2899505.5806596116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 470 / 10000 Time: 0.23 ps
Potential Energy QM region: -2899537.869651922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.869651922 kJ/mol
Kinetic Energy: 31.902988255023956 kJ/mol
Temperature: 159.87698043050665 K
Total Energy: -2899505.966663667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 472 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899536.130430726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.130430726 kJ/mol
Kinetic Energy: 30.490832149982452 kJ/mol
Temperature: 152.80017457878563 K
Total Energy: -2899505.639598576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 474 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899535.8203531746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8203531746 kJ/mol
Kinetic Energy: 30.282832264900208 kJ/mol
Temperature: 151.7578147443082 K
Total Energy: -2899505.5375209097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 476 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899537.9736518436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.9736518436 kJ/mol
Kinetic Energy: 32.44020879268646 kJ/mol
Temperature: 162.56917956558954 K
Total Energy: -2899505.533443051 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 478 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899538.7708083345 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7708083345 kJ/mol
Kinetic Energy: 32.86319828033447 kJ/mol
Temperature: 164.68892714216213 K
Total Energy: -2899505.907610054 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 480 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899535.5460855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5460855 kJ/mol
Kinetic Energy: 29.98508358001709 kJ/mol
Temperature: 150.2656924300679 K
Total Energy: -2899505.56100192 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 482 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899530.8090387373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8090387373 kJ/mol
Kinetic Energy: 25.277909874916077 kJ/mol
Temperature: 126.6764063005807 K
Total Energy: -2899505.5311288624 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 484 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899528.2330903853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2330903853 kJ/mol
Kinetic Energy: 22.111354887485504 kJ/mol
Temperature: 110.80769689597383 K
Total Energy: -2899506.121735498 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 486 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899529.213454337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.213454337 kJ/mol
Kinetic Energy: 22.61212131381035 kJ/mol
Temperature: 113.31721178849128 K
Total Energy: -2899506.601333023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 488 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899531.552344852 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.552344852 kJ/mol
Kinetic Energy: 25.031733006238937 kJ/mol
Temperature: 125.44272831087889 K
Total Energy: -2899506.520611846 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 490 / 10000 Time: 0.24 ps
Potential Energy QM region: -2899531.7596884337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7596884337 kJ/mol
Kinetic Energy: 24.858376801013947 kJ/mol
Temperature: 124.57398001655889 K
Total Energy: -2899506.9013116327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 492 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899529.2561243963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2561243963 kJ/mol
Kinetic Energy: 22.72880917787552 kJ/mol
Temperature: 113.90197529749226 K
Total Energy: -2899506.5273152185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 494 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899528.4065237413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4065237413 kJ/mol
Kinetic Energy: 22.292025476694107 kJ/mol
Temperature: 111.71310011476865 K
Total Energy: -2899506.1144982646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 496 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899531.9245997565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9245997565 kJ/mol
Kinetic Energy: 25.814888402819633 kJ/mol
Temperature: 129.3673926405114 K
Total Energy: -2899506.1097113537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.0026147658227038888 kJ/mol
Step: 498 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899536.216223446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.216223446 kJ/mol
Kinetic Energy: 30.072900399565697 kJ/mol
Temperature: 150.7057730842126 K
Total Energy: -2899506.1433230466 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 500 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899536.3020476433 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3020476433 kJ/mol
Kinetic Energy: 30.290637239813805 kJ/mol
Temperature: 151.79692819072102 K
Total Energy: -2899506.0114104035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 502 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899532.7912166165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7912166165 kJ/mol
Kinetic Energy: 26.378001779317856 kJ/mol
Temperature: 132.18934980499068 K
Total Energy: -2899506.413214837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 504 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899530.537642197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.537642197 kJ/mol
Kinetic Energy: 24.117287561297417 kJ/mol
Temperature: 120.86012384332847 K
Total Energy: -2899506.420354636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 506 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899531.626790205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.626790205 kJ/mol
Kinetic Energy: 25.179354429244995 kJ/mol
Temperature: 126.18251065253293 K
Total Energy: -2899506.447435776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 508 / 10000 Time: 0.25 ps
Potential Energy QM region: -2899534.5160924993 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5160924993 kJ/mol
Kinetic Energy: 27.44636122509837 kJ/mol
Temperature: 137.54327091233085 K
Total Energy: -2899507.069731274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 510 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899535.2798196543 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2798196543 kJ/mol
Kinetic Energy: 27.67066654190421 kJ/mol
Temperature: 138.66734294153264 K
Total Energy: -2899507.6091531124 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 512 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899531.9836083534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9836083534 kJ/mol
Kinetic Energy: 24.047376204282045 kJ/mol
Temperature: 120.50977369530881 K
Total Energy: -2899507.936232149 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 514 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899527.985387302 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.985387302 kJ/mol
Kinetic Energy: 20.426681630313396 kJ/mol
Temperature: 102.36521272440761 K
Total Energy: -2899507.5587056717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 516 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899528.0725900712 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0725900712 kJ/mol
Kinetic Energy: 20.360410273075104 kJ/mol
Temperature: 102.03310388245231 K
Total Energy: -2899507.712179798 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 518 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899531.319655775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.319655775 kJ/mol
Kinetic Energy: 23.458863779902458 kJ/mol
Temperature: 117.56053305980727 K
Total Energy: -2899507.860791995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 520 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899532.7659669574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7659669574 kJ/mol
Kinetic Energy: 24.56695246696472 kJ/mol
Temperature: 123.11355122602313 K
Total Energy: -2899508.1990144905 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 522 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899531.165597224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.165597224 kJ/mol
Kinetic Energy: 22.963442623615265 kJ/mol
Temperature: 115.07780517628014 K
Total Energy: -2899508.2021546005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 524 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899529.30796948 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.30796948 kJ/mol
Kinetic Energy: 21.354857712984085 kJ/mol
Temperature: 107.01662619762159 K
Total Energy: -2899507.953111767 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 526 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899530.4677633834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4677633834 kJ/mol
Kinetic Energy: 22.35113826394081 kJ/mol
Temperature: 112.00933487040618 K
Total Energy: -2899508.1166251195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 528 / 10000 Time: 0.26 ps
Potential Energy QM region: -2899534.8493641443 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8493641443 kJ/mol
Kinetic Energy: 26.852145299315453 kJ/mol
Temperature: 134.56544804575563 K
Total Energy: -2899507.997218845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 530 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899539.015984344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.015984344 kJ/mol
Kinetic Energy: 30.94140762090683 kJ/mol
Temperature: 155.05816512097564 K
Total Energy: -2899508.074576723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 532 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899539.6594856265 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.6594856265 kJ/mol
Kinetic Energy: 31.313764333724976 kJ/mol
Temperature: 156.9241742362509 K
Total Energy: -2899508.345721293 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 534 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899537.7225770643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.7225770643 kJ/mol
Kinetic Energy: 29.234670758247375 kJ/mol
Temperature: 146.50511254138038 K
Total Energy: -2899508.487906306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 536 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899537.601415416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.601415416 kJ/mol
Kinetic Energy: 29.503696858882904 kJ/mol
Temperature: 147.85329598685522 K
Total Energy: -2899508.0977185573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 538 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899540.441401271 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.441401271 kJ/mol
Kinetic Energy: 32.056177005171776 kJ/mol
Temperature: 160.64466258660374 K
Total Energy: -2899508.385224266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 540 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899542.299846308 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.299846308 kJ/mol
Kinetic Energy: 34.76457826793194 kJ/mol
Temperature: 174.21740418130614 K
Total Energy: -2899507.53526804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 542 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899540.211793836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.211793836 kJ/mol
Kinetic Energy: 32.00921716913581 kJ/mol
Temperature: 160.409330500251 K
Total Energy: -2899508.202576667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 544 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899536.3245552094 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3245552094 kJ/mol
Kinetic Energy: 27.786817118525505 kJ/mol
Temperature: 139.2494139161082 K
Total Energy: -2899508.537738091 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 546 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899534.350434033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.350434033 kJ/mol
Kinetic Energy: 25.886483132839203 kJ/mol
Temperature: 129.72617875668232 K
Total Energy: -2899508.4639509004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 548 / 10000 Time: 0.27 ps
Potential Energy QM region: -2899535.1942750686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1942750686 kJ/mol
Kinetic Energy: 27.026118338108063 kJ/mol
Temperature: 135.43728750781924 K
Total Energy: -2899508.1681567305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 550 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899536.2150995946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2150995946 kJ/mol
Kinetic Energy: 28.06221443414688 kJ/mol
Temperature: 140.6295257378677 K
Total Energy: -2899508.1528851604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 552 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899533.836880364 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.836880364 kJ/mol
Kinetic Energy: 27.059163093566895 kJ/mol
Temperature: 135.60288628118775 K
Total Energy: -2899506.7777172704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 554 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899528.126149258 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.126149258 kJ/mol
Kinetic Energy: 21.86858183145523 kJ/mol
Temperature: 109.59107659640381 K
Total Energy: -2899506.2575674267 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 556 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899524.0086939884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0086939884 kJ/mol
Kinetic Energy: 17.460547380149364 kJ/mol
Temperature: 87.50088140606934 K
Total Energy: -2899506.5481466083 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 558 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899524.4684055336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4684055336 kJ/mol
Kinetic Energy: 18.235322386026382 kJ/mol
Temperature: 91.38354868044729 K
Total Energy: -2899506.2330831476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 560 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899526.206600418 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.206600418 kJ/mol
Kinetic Energy: 19.070460110902786 kJ/mol
Temperature: 95.56871455361018 K
Total Energy: -2899507.136140307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 562 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899525.3554325793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3554325793 kJ/mol
Kinetic Energy: 18.234207406640053 kJ/mol
Temperature: 91.3779611305882 K
Total Energy: -2899507.1212251727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 564 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899523.03426491 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.03426491 kJ/mol
Kinetic Energy: 16.04400859773159 kJ/mol
Temperature: 80.40211243228845 K
Total Energy: -2899506.9902563123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 566 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899523.1857992634 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1857992634 kJ/mol
Kinetic Energy: 15.765335351228714 kJ/mol
Temperature: 79.00558378044249 K
Total Energy: -2899507.420463912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 568 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899527.521203542 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.521203542 kJ/mol
Kinetic Energy: 19.635508701205254 kJ/mol
Temperature: 98.40036974816228 K
Total Energy: -2899507.885694841 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 570 / 10000 Time: 0.28 ps
Potential Energy QM region: -2899533.964708639 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.964708639 kJ/mol
Kinetic Energy: 26.30554673075676 kJ/mol
Temperature: 131.82625233310824 K
Total Energy: -2899507.659161908 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 572 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899537.8096382488 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8096382488 kJ/mol
Kinetic Energy: 30.210395574569702 kJ/mol
Temperature: 151.39480927191028 K
Total Energy: -2899507.599242674 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 574 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899537.5784451915 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5784451915 kJ/mol
Kinetic Energy: 29.958587311208248 kJ/mol
Temperature: 150.13291040300606 K
Total Energy: -2899507.6198578803 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 576 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899536.758376763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.758376763 kJ/mol
Kinetic Energy: 29.432635456323624 kJ/mol
Temperature: 147.4971825602534 K
Total Energy: -2899507.325741307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 578 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899538.102352454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.102352454 kJ/mol
Kinetic Energy: 29.955927312374115 kJ/mol
Temperature: 150.1195802228314 K
Total Energy: -2899508.1464251415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 580 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899539.6126762605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.6126762605 kJ/mol
Kinetic Energy: 31.767822593450546 kJ/mol
Temperature: 159.19961824557575 K
Total Energy: -2899507.844853667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 582 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899537.8029918657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8029918657 kJ/mol
Kinetic Energy: 29.44515037536621 kJ/mol
Temperature: 147.55989917635426 K
Total Energy: -2899508.3578414903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 584 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899532.7578316513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7578316513 kJ/mol
Kinetic Energy: 24.411104515194893 kJ/mol
Temperature: 122.33254288485885 K
Total Energy: -2899508.346727136 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 586 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899527.9959869655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9959869655 kJ/mol
Kinetic Energy: 20.882732629776 kJ/mol
Temperature: 104.65064304628079 K
Total Energy: -2899507.1132543357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 588 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899526.976541168 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.976541168 kJ/mol
Kinetic Energy: 20.404268011450768 kJ/mol
Temperature: 102.25289027750601 K
Total Energy: -2899506.5722731566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 590 / 10000 Time: 0.29 ps
Potential Energy QM region: -2899529.4578666566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4578666566 kJ/mol
Kinetic Energy: 22.763010278344154 kJ/mol
Temperature: 114.07336891825958 K
Total Energy: -2899506.6948563782 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 592 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899532.303490439 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.303490439 kJ/mol
Kinetic Energy: 25.57579628378153 kJ/mol
Temperature: 128.16921879764186 K
Total Energy: -2899506.727694155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 594 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899532.929814152 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.929814152 kJ/mol
Kinetic Energy: 26.69257091730833 kJ/mol
Temperature: 133.7657652654021 K
Total Energy: -2899506.2372432346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 596 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899532.7444925117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7444925117 kJ/mol
Kinetic Energy: 26.01150243729353 kJ/mol
Temperature: 130.35269401387086 K
Total Energy: -2899506.7329900744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 598 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899535.5038477792 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5038477792 kJ/mol
Kinetic Energy: 28.78533574193716 kJ/mol
Temperature: 144.2533383490974 K
Total Energy: -2899506.7185120373 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 600 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899540.379734809 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.379734809 kJ/mol
Kinetic Energy: 33.39445186406374 kJ/mol
Temperature: 167.3512237938291 K
Total Energy: -2899506.985282945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 602 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899542.9574706275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.9574706275 kJ/mol
Kinetic Energy: 36.25568242371082 kJ/mol
Temperature: 181.68984619920292 K
Total Energy: -2899506.701788204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 604 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899540.902781878 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.902781878 kJ/mol
Kinetic Energy: 35.02868726849556 kJ/mol
Temperature: 175.54094632654645 K
Total Energy: -2899505.8740946096 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 606 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899536.147851322 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.147851322 kJ/mol
Kinetic Energy: 31.15126347541809 kJ/mol
Temperature: 156.1098258643745 K
Total Energy: -2899504.9965878464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 608 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899532.514431895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.514431895 kJ/mol
Kinetic Energy: 26.930201679468155 kJ/mol
Temperature: 134.9566157402171 K
Total Energy: -2899505.5842302158 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 610 / 10000 Time: 0.3 ps
Potential Energy QM region: -2899531.2392847114 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2392847114 kJ/mol
Kinetic Energy: 25.876762874424458 kJ/mol
Temperature: 129.67746715788374 K
Total Energy: -2899505.362521837 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 612 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899530.176703985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.176703985 kJ/mol
Kinetic Energy: 25.498511224985123 kJ/mol
Temperature: 127.7819164630144 K
Total Energy: -2899504.67819276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 614 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899526.470251181 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.470251181 kJ/mol
Kinetic Energy: 22.257435590028763 kJ/mol
Temperature: 111.53975815102274 K
Total Energy: -2899504.212815591 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 616 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899521.2499470725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.2499470725 kJ/mol
Kinetic Energy: 17.025524884462357 kJ/mol
Temperature: 85.32083223720099 K
Total Energy: -2899504.224422188 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 618 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899519.800170398 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.800170398 kJ/mol
Kinetic Energy: 15.820105761289597 kJ/mol
Temperature: 79.28005737230409 K
Total Energy: -2899503.9800646366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 620 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899523.656571121 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.656571121 kJ/mol
Kinetic Energy: 19.646238282322884 kJ/mol
Temperature: 98.45413941439725 K
Total Energy: -2899504.0103328386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 622 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899527.819490069 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.819490069 kJ/mol
Kinetic Energy: 23.910142481327057 kJ/mol
Temperature: 119.82204773484726 K
Total Energy: -2899503.9093475877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 624 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899528.5355626056 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5355626056 kJ/mol
Kinetic Energy: 24.329854547977448 kJ/mol
Temperature: 121.92537101384276 K
Total Energy: -2899504.2057080576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 626 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899527.8101150985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8101150985 kJ/mol
Kinetic Energy: 23.208965688943863 kJ/mol
Temperature: 116.30820672979596 K
Total Energy: -2899504.6011494095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 628 / 10000 Time: 0.31 ps
Potential Energy QM region: -2899529.3065321757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3065321757 kJ/mol
Kinetic Energy: 24.69765678048134 kJ/mol
Temperature: 123.76855604272673 K
Total Energy: -2899504.6088753953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 630 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899533.8405641126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8405641126 kJ/mol
Kinetic Energy: 29.83719837665558 kJ/mol
Temperature: 149.52458819322368 K
Total Energy: -2899504.003365736 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 632 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899538.1477959063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1477959063 kJ/mol
Kinetic Energy: 34.83266615867615 kJ/mol
Temperature: 174.55861630504356 K
Total Energy: -2899503.3151297476 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 634 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899538.4972174033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.4972174033 kJ/mol
Kinetic Energy: 34.96985685825348 kJ/mol
Temperature: 175.2461266603821 K
Total Energy: -2899503.527360545 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 636 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899535.2148422445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.2148422445 kJ/mol
Kinetic Energy: 31.540990620851517 kJ/mol
Temperature: 158.06288426459773 K
Total Energy: -2899503.6738516237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 638 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899533.27565293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.27565293 kJ/mol
Kinetic Energy: 29.550880014896393 kJ/mol
Temperature: 148.089747207359 K
Total Energy: -2899503.7247729152 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 640 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899534.856802068 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.856802068 kJ/mol
Kinetic Energy: 31.046344727277756 kJ/mol
Temperature: 155.5840414924173 K
Total Energy: -2899503.810457341 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 642 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899536.407859763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.407859763 kJ/mol
Kinetic Energy: 32.00493411719799 kJ/mol
Temperature: 160.3878666359455 K
Total Energy: -2899504.402925646 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 644 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899534.7870538286 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7870538286 kJ/mol
Kinetic Energy: 30.128643959760666 kJ/mol
Temperature: 150.98512347017575 K
Total Energy: -2899504.658409869 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 646 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899531.8830040093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8830040093 kJ/mol
Kinetic Energy: 27.60702720284462 kJ/mol
Temperature: 138.34842405894682 K
Total Energy: -2899504.2759768064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 648 / 10000 Time: 0.32 ps
Potential Energy QM region: -2899530.840951717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.840951717 kJ/mol
Kinetic Energy: 26.647128224372864 kJ/mol
Temperature: 133.5380361112841 K
Total Energy: -2899504.1938234926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 650 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899533.1020697146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1020697146 kJ/mol
Kinetic Energy: 28.219114005565643 kJ/mol
Temperature: 141.41580411118974 K
Total Energy: -2899504.882955709 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 652 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899536.434874154 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.434874154 kJ/mol
Kinetic Energy: 31.951171815395355 kJ/mol
Temperature: 160.11844502551548 K
Total Energy: -2899504.4837023388 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 654 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899536.7976535284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7976535284 kJ/mol
Kinetic Energy: 33.02741050720215 kJ/mol
Temperature: 165.51185177766988 K
Total Energy: -2899503.770243021 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 656 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899533.4227987127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4227987127 kJ/mol
Kinetic Energy: 30.953195676207542 kJ/mol
Temperature: 155.11723916982524 K
Total Energy: -2899502.4696030365 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 658 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899530.7116211616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7116211616 kJ/mol
Kinetic Energy: 27.45688286423683 kJ/mol
Temperature: 137.59599850891803 K
Total Energy: -2899503.2547382973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 660 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899531.462471464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.462471464 kJ/mol
Kinetic Energy: 27.63347052782774 kJ/mol
Temperature: 138.48094076606682 K
Total Energy: -2899503.8290009364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 662 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899532.3253159085 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3253159085 kJ/mol
Kinetic Energy: 28.634391747415066 kJ/mol
Temperature: 143.49690544490036 K
Total Energy: -2899503.690924161 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 664 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899529.1650586324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1650586324 kJ/mol
Kinetic Energy: 25.11073971912265 kJ/mol
Temperature: 125.83865845349173 K
Total Energy: -2899504.0543189133 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 666 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899523.4756112224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.4756112224 kJ/mol
Kinetic Energy: 19.26527500152588 kJ/mol
Temperature: 96.54499979080312 K
Total Energy: -2899504.210336221 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 668 / 10000 Time: 0.33 ps
Potential Energy QM region: -2899519.8436044008 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8436044008 kJ/mol
Kinetic Energy: 15.421780042350292 kJ/mol
Temperature: 77.2839085268492 K
Total Energy: -2899504.4218243584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 670 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899520.8734862558 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8734862558 kJ/mol
Kinetic Energy: 15.913167260587215 kJ/mol
Temperature: 79.74642094248456 K
Total Energy: -2899504.960318995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 672 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899524.5522822947 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5522822947 kJ/mol
Kinetic Energy: 19.62477347999811 kJ/mol
Temperature: 98.3465718174753 K
Total Energy: -2899504.9275088147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 674 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899527.055749867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.055749867 kJ/mol
Kinetic Energy: 22.046526342630386 kJ/mol
Temperature: 110.48281848915225 K
Total Energy: -2899505.0092235245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 676 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899526.9548922507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9548922507 kJ/mol
Kinetic Energy: 22.60082085430622 kJ/mol
Temperature: 113.26058125192351 K
Total Energy: -2899504.3540713964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 678 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899526.681474694 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.681474694 kJ/mol
Kinetic Energy: 23.583909824490547 kJ/mol
Temperature: 118.18718232111506 K
Total Energy: -2899503.0975648696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 680 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899530.360681498 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.360681498 kJ/mol
Kinetic Energy: 27.450184300541878 kJ/mol
Temperature: 137.5624296742932 K
Total Energy: -2899502.9104971974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 682 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899536.250035739 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.250035739 kJ/mol
Kinetic Energy: 33.35289002209902 kJ/mol
Temperature: 167.14294293495365 K
Total Energy: -2899502.897145717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 684 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899538.3980486877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.3980486877 kJ/mol
Kinetic Energy: 34.8666867017746 kJ/mol
Temperature: 174.72910508997202 K
Total Energy: -2899503.531361986 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 686 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899535.7220846964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.7220846964 kJ/mol
Kinetic Energy: 32.195107847452164 kJ/mol
Temperature: 161.34089340281756 K
Total Energy: -2899503.526976849 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 688 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899532.288813867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.288813867 kJ/mol
Kinetic Energy: 28.751449048519135 kJ/mol
Temperature: 144.0835203315142 K
Total Energy: -2899503.5373648186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 690 / 10000 Time: 0.34 ps
Potential Energy QM region: -2899531.3521036115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3521036115 kJ/mol
Kinetic Energy: 27.765415772795677 kJ/mol
Temperature: 139.14216432227445 K
Total Energy: -2899503.5866878387 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 692 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899532.774979994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.774979994 kJ/mol
Kinetic Energy: 29.357164956629276 kJ/mol
Temperature: 147.11897361298296 K
Total Energy: -2899503.4178150375 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 694 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899533.413334967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.413334967 kJ/mol
Kinetic Energy: 29.912284806370735 kJ/mol
Temperature: 149.90087243212335 K
Total Energy: -2899503.5010501607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 696 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899530.783080307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.783080307 kJ/mol
Kinetic Energy: 27.353186160326004 kJ/mol
Temperature: 137.07633822602122 K
Total Energy: -2899503.4298941465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 698 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899526.991526278 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.991526278 kJ/mol
Kinetic Energy: 23.12067100405693 kJ/mol
Temperature: 115.86573132608316 K
Total Energy: -2899503.870855274 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 700 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899527.041371732 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.041371732 kJ/mol
Kinetic Energy: 23.308602049946785 kJ/mol
Temperature: 116.80751922086715 K
Total Energy: -2899503.732769682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 702 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899530.998524124 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.998524124 kJ/mol
Kinetic Energy: 27.723065227270126 kJ/mol
Temperature: 138.92993099528687 K
Total Energy: -2899503.2754588965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 704 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899533.644053557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.644053557 kJ/mol
Kinetic Energy: 29.5394406914711 kJ/mol
Temperature: 148.03242077534003 K
Total Energy: -2899504.1046128655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 706 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899532.4087872454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4087872454 kJ/mol
Kinetic Energy: 29.55222687125206 kJ/mol
Temperature: 148.096496773434 K
Total Energy: -2899502.856560374 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 708 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899529.6732879635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6732879635 kJ/mol
Kinetic Energy: 26.414970755577087 kJ/mol
Temperature: 132.37461421491636 K
Total Energy: -2899503.258317208 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 710 / 10000 Time: 0.35 ps
Potential Energy QM region: -2899529.1258310108 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1258310108 kJ/mol
Kinetic Energy: 26.43342959880829 kJ/mol
Temperature: 132.46711790436555 K
Total Energy: -2899502.692401412 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 712 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899531.5206507393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5206507393 kJ/mol
Kinetic Energy: 28.637431100010872 kJ/mol
Temperature: 143.512136698838 K
Total Energy: -2899502.8832196393 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 714 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899533.7073084656 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.7073084656 kJ/mol
Kinetic Energy: 30.415385700762272 kJ/mol
Temperature: 152.42208615681386 K
Total Energy: -2899503.291922765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 716 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899532.1036167378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1036167378 kJ/mol
Kinetic Energy: 28.36057935655117 kJ/mol
Temperature: 142.12473623285538 K
Total Energy: -2899503.743037381 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 718 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899527.649336692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.649336692 kJ/mol
Kinetic Energy: 23.841294288635254 kJ/mol
Temperature: 119.47702547336898 K
Total Energy: -2899503.8080424033 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 720 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899525.5189172896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5189172896 kJ/mol
Kinetic Energy: 21.38564172387123 kJ/mol
Temperature: 107.17089559291567 K
Total Energy: -2899504.1332755657 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 722 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899527.8949396536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.8949396536 kJ/mol
Kinetic Energy: 23.938615635037422 kJ/mol
Temperature: 119.96473662035721 K
Total Energy: -2899503.9563240185 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 724 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899530.8471950325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8471950325 kJ/mol
Kinetic Energy: 27.39364466071129 kJ/mol
Temperature: 137.27908985613934 K
Total Energy: -2899503.453550372 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 726 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899530.810848724 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.810848724 kJ/mol
Kinetic Energy: 27.912062868475914 kJ/mol
Temperature: 139.87706397050937 K
Total Energy: -2899502.8987858556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 728 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899529.1654288066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1654288066 kJ/mol
Kinetic Energy: 26.48888263106346 kJ/mol
Temperature: 132.7450123536818 K
Total Energy: -2899502.6765461755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 730 / 10000 Time: 0.36 ps
Potential Energy QM region: -2899529.4017729615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4017729615 kJ/mol
Kinetic Energy: 27.088041186332703 kJ/mol
Temperature: 135.7476044572747 K
Total Energy: -2899502.313731775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 732 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899532.549070646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.549070646 kJ/mol
Kinetic Energy: 30.163617197424173 kJ/mol
Temperature: 151.1603865392282 K
Total Energy: -2899502.3854534486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 734 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899536.483351127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.483351127 kJ/mol
Kinetic Energy: 33.83044482767582 kJ/mol
Temperature: 169.53613631531584 K
Total Energy: -2899502.652906299 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 736 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899537.6837816224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6837816224 kJ/mol
Kinetic Energy: 34.29892444610596 kJ/mol
Temperature: 171.88385077357046 K
Total Energy: -2899503.3848571763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 738 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899534.8772485945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.8772485945 kJ/mol
Kinetic Energy: 31.877786979079247 kJ/mol
Temperature: 159.75068806350868 K
Total Energy: -2899502.9994616155 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 740 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899531.171090699 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.171090699 kJ/mol
Kinetic Energy: 28.835299879312515 kJ/mol
Temperature: 144.50372603533958 K
Total Energy: -2899502.3357908195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 742 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899530.5023062387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5023062387 kJ/mol
Kinetic Energy: 28.523176163434982 kJ/mol
Temperature: 142.93956543645302 K
Total Energy: -2899501.9791300753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 744 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899531.5656646825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5656646825 kJ/mol
Kinetic Energy: 28.754380486905575 kJ/mol
Temperature: 144.09821078978086 K
Total Energy: -2899502.8112841956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 746 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899530.7132210513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7132210513 kJ/mol
Kinetic Energy: 27.86770800501108 kJ/mol
Temperature: 139.6547863085713 K
Total Energy: -2899502.8455130463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 748 / 10000 Time: 0.37 ps
Potential Energy QM region: -2899527.7642633645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7642633645 kJ/mol
Kinetic Energy: 24.90688928961754 kJ/mol
Temperature: 124.81709298544796 K
Total Energy: -2899502.857374075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 750 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899525.7231331985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7231331985 kJ/mol
Kinetic Energy: 22.39012385904789 kJ/mol
Temperature: 112.20470525941745 K
Total Energy: -2899503.3330093394 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 752 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899527.246967409 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.246967409 kJ/mol
Kinetic Energy: 24.15498974919319 kJ/mol
Temperature: 121.04906263201546 K
Total Energy: -2899503.0919776596 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 754 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899531.574779808 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.574779808 kJ/mol
Kinetic Energy: 28.684244483709335 kJ/mol
Temperature: 143.74673486154353 K
Total Energy: -2899502.8905353243 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 756 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899535.6059866226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6059866226 kJ/mol
Kinetic Energy: 33.13671776652336 kJ/mol
Temperature: 166.0596285069127 K
Total Energy: -2899502.469268856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 758 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899536.429816277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.429816277 kJ/mol
Kinetic Energy: 34.1814019382 kJ/mol
Temperature: 171.2949045737214 K
Total Energy: -2899502.248414339 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 760 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899535.105241666 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.105241666 kJ/mol
Kinetic Energy: 32.71010020375252 kJ/mol
Temperature: 163.9216993828695 K
Total Energy: -2899502.3951414623 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 762 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899535.376912972 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.376912972 kJ/mol
Kinetic Energy: 32.344598442316055 kJ/mol
Temperature: 162.09004281536 K
Total Energy: -2899503.0323145296 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 764 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899537.029088871 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.029088871 kJ/mol
Kinetic Energy: 34.34805330634117 kJ/mol
Temperature: 172.13005259528103 K
Total Energy: -2899502.6810355647 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 766 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899536.037050755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.037050755 kJ/mol
Kinetic Energy: 34.25576436519623 kJ/mol
Temperature: 171.6675605829518 K
Total Energy: -2899501.78128639 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 768 / 10000 Time: 0.38 ps
Potential Energy QM region: -2899530.8892375296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8892375296 kJ/mol
Kinetic Energy: 29.325825572013855 kJ/mol
Temperature: 146.96192104659602 K
Total Energy: -2899501.5634119576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 770 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899525.16117351 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.16117351 kJ/mol
Kinetic Energy: 23.491630762815475 kJ/mol
Temperature: 117.72473981824865 K
Total Energy: -2899501.669542747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 772 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899522.4695186256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4695186256 kJ/mol
Kinetic Energy: 20.768167793750763 kJ/mol
Temperature: 104.07651876987083 K
Total Energy: -2899501.701350832 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 774 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899523.0811032583 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.0811032583 kJ/mol
Kinetic Energy: 21.212834641337395 kJ/mol
Temperature: 106.30489914356538 K
Total Energy: -2899501.868268617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 776 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899524.131398436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.131398436 kJ/mol
Kinetic Energy: 22.46158181130886 kJ/mol
Temperature: 112.56280593462402 K
Total Energy: -2899501.669816625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 778 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899522.487415309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.487415309 kJ/mol
Kinetic Energy: 20.368423223495483 kJ/mol
Temperature: 102.07325956653146 K
Total Energy: -2899502.1189920856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 780 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899519.8570833104 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8570833104 kJ/mol
Kinetic Energy: 18.521826222538948 kJ/mol
Temperature: 92.8193191448699 K
Total Energy: -2899501.335257088 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 782 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899521.139785805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.139785805 kJ/mol
Kinetic Energy: 19.64833974838257 kJ/mol
Temperature: 98.46467059239893 K
Total Energy: -2899501.4914460564 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 784 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899527.1180293346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1180293346 kJ/mol
Kinetic Energy: 25.14247189462185 kJ/mol
Temperature: 125.99767943173832 K
Total Energy: -2899501.97555744 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 786 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899532.215841952 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.215841952 kJ/mol
Kinetic Energy: 29.91719028353691 kJ/mol
Temperature: 149.92545548593102 K
Total Energy: -2899502.2986516682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 788 / 10000 Time: 0.39 ps
Potential Energy QM region: -2899532.6889392873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6889392873 kJ/mol
Kinetic Energy: 30.64656227827072 kJ/mol
Temperature: 153.58059246546628 K
Total Energy: -2899502.042377009 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 790 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899530.746367876 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.746367876 kJ/mol
Kinetic Energy: 29.13350608944893 kJ/mol
Temperature: 145.99814116790094 K
Total Energy: -2899501.6128617865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 792 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899530.6737941084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6737941084 kJ/mol
Kinetic Energy: 29.619102619588375 kJ/mol
Temperature: 148.43163442958624 K
Total Energy: -2899501.054691489 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 794 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899534.1132639865 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1132639865 kJ/mol
Kinetic Energy: 33.693202532827854 kJ/mol
Temperature: 168.84836739811448 K
Total Energy: -2899500.4200614537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 796 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899537.949461408 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.949461408 kJ/mol
Kinetic Energy: 37.262160792946815 kJ/mol
Temperature: 186.73365968951853 K
Total Energy: -2899500.687300615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 798 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899537.891636966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.891636966 kJ/mol
Kinetic Energy: 37.584204740822315 kJ/mol
Temperature: 188.34753402444534 K
Total Energy: -2899500.307432225 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 800 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899533.9368699472 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9368699472 kJ/mol
Kinetic Energy: 33.023063991218805 kJ/mol
Temperature: 165.49006987293873 K
Total Energy: -2899500.913805956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 802 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899531.4445465957 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4445465957 kJ/mol
Kinetic Energy: 30.699675168842077 kJ/mol
Temperature: 153.84675965013895 K
Total Energy: -2899500.744871427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 804 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899533.79404937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.79404937 kJ/mol
Kinetic Energy: 32.39533067494631 kJ/mol
Temperature: 162.344279694319 K
Total Energy: -2899501.398718695 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 806 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899537.551944908 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.551944908 kJ/mol
Kinetic Energy: 36.21286552399397 kJ/mol
Temperature: 181.47527580901232 K
Total Energy: -2899501.339079384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 808 / 10000 Time: 0.4 ps
Potential Energy QM region: -2899537.2276421227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2276421227 kJ/mol
Kinetic Energy: 34.8520413339138 kJ/mol
Temperature: 174.6557120531768 K
Total Energy: -2899502.3756007887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 810 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899533.2772631906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2772631906 kJ/mol
Kinetic Energy: 30.726494289934635 kJ/mol
Temperature: 153.98115960238803 K
Total Energy: -2899502.5507689007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 812 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899529.530746577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.530746577 kJ/mol
Kinetic Energy: 26.573771487921476 kJ/mol
Temperature: 133.17041996748173 K
Total Energy: -2899502.956975089 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 814 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899529.2607423523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2607423523 kJ/mol
Kinetic Energy: 26.094193063676357 kJ/mol
Temperature: 130.76708552949674 K
Total Energy: -2899503.1665492887 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 816 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899531.93401354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.93401354 kJ/mol
Kinetic Energy: 29.546632140874863 kJ/mol
Temperature: 148.0684596318384 K
Total Energy: -2899502.387381399 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 818 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899532.7831813255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7831813255 kJ/mol
Kinetic Energy: 30.18499545753002 kJ/mol
Temperature: 151.26752044296347 K
Total Energy: -2899502.598185868 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 820 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899529.315009378 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.315009378 kJ/mol
Kinetic Energy: 26.621447071433067 kJ/mol
Temperature: 133.4093389136057 K
Total Energy: -2899502.6935623065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 822 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899525.1122038295 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1122038295 kJ/mol
Kinetic Energy: 22.132003843784332 kJ/mol
Temperature: 110.91117600444193 K
Total Energy: -2899502.9801999857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 824 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899525.226480053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.226480053 kJ/mol
Kinetic Energy: 21.62834796309471 kJ/mol
Temperature: 108.38718105020614 K
Total Energy: -2899503.5981320897 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 826 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899529.3745088438 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3745088438 kJ/mol
Kinetic Energy: 26.339045345783234 kJ/mol
Temperature: 131.9941255547709 K
Total Energy: -2899503.035463498 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 828 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899531.870087661 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.870087661 kJ/mol
Kinetic Energy: 29.491319686174393 kJ/mol
Temperature: 147.79126966558758 K
Total Energy: -2899502.3787679747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 830 / 10000 Time: 0.41 ps
Potential Energy QM region: -2899530.2979013296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.2979013296 kJ/mol
Kinetic Energy: 28.61547289788723 kJ/mol
Temperature: 143.40209650375823 K
Total Energy: -2899501.6824284317 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 832 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899528.2096255347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2096255347 kJ/mol
Kinetic Energy: 27.124464079737663 kJ/mol
Temperature: 135.93013225591156 K
Total Energy: -2899501.085161455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 834 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899529.3857527548 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3857527548 kJ/mol
Kinetic Energy: 28.23275974392891 kJ/mol
Temperature: 141.48418765657502 K
Total Energy: -2899501.152993011 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 836 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899533.950162017 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.950162017 kJ/mol
Kinetic Energy: 33.60644522309303 kJ/mol
Temperature: 168.41359631649038 K
Total Energy: -2899500.3437167937 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 838 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899537.93782752 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.93782752 kJ/mol
Kinetic Energy: 37.380084186792374 kJ/mol
Temperature: 187.32461486837005 K
Total Energy: -2899500.5577433333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 840 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899537.282521758 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.282521758 kJ/mol
Kinetic Energy: 36.194648176431656 kJ/mol
Temperature: 181.38398233843103 K
Total Energy: -2899501.087873582 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 842 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899533.1964496635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1964496635 kJ/mol
Kinetic Energy: 32.81873434782028 kJ/mol
Temperature: 164.46610289724785 K
Total Energy: -2899500.3777153157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 844 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899531.525914658 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.525914658 kJ/mol
Kinetic Energy: 31.261174499988556 kJ/mol
Temperature: 156.6606282714682 K
Total Energy: -2899500.264740158 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 846 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899534.097374207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.097374207 kJ/mol
Kinetic Energy: 33.27388754487038 kJ/mol
Temperature: 166.74703401868288 K
Total Energy: -2899500.823486662 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 848 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899535.504667076 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.504667076 kJ/mol
Kinetic Energy: 34.366728872060776 kJ/mol
Temperature: 172.22364235656656 K
Total Energy: -2899501.1379382038 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 850 / 10000 Time: 0.42 ps
Potential Energy QM region: -2899531.7460185145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7460185145 kJ/mol
Kinetic Energy: 30.942551165819168 kJ/mol
Temperature: 155.06389582262997 K
Total Energy: -2899500.8034673487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 852 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899525.473071139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.473071139 kJ/mol
Kinetic Energy: 25.384242832660675 kJ/mol
Temperature: 127.20927776918909 K
Total Energy: -2899500.088828306 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 854 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899522.182518794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.182518794 kJ/mol
Kinetic Energy: 22.27048571407795 kJ/mol
Temperature: 111.60515686573088 K
Total Energy: -2899499.91203308 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 856 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899524.273758182 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.273758182 kJ/mol
Kinetic Energy: 23.95462516695261 kJ/mol
Temperature: 120.04496595813103 K
Total Energy: -2899500.319133015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 858 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899528.7977359467 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7977359467 kJ/mol
Kinetic Energy: 27.519174709916115 kJ/mol
Temperature: 137.90816463307658 K
Total Energy: -2899501.278561237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 860 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899530.654530624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.654530624 kJ/mol
Kinetic Energy: 29.25372815132141 kJ/mol
Temperature: 146.60061577246324 K
Total Energy: -2899501.4008024726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 862 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899528.438105819 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.438105819 kJ/mol
Kinetic Energy: 27.316071331501007 kJ/mol
Temperature: 136.8903428981133 K
Total Energy: -2899501.1220344873 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 864 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899528.0732245483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0732245483 kJ/mol
Kinetic Energy: 27.720434993505478 kJ/mol
Temperature: 138.9167499782374 K
Total Energy: -2899500.3527895547 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 866 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899533.5038871127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5038871127 kJ/mol
Kinetic Energy: 32.84216931462288 kJ/mol
Temperature: 164.58354367423522 K
Total Energy: -2899500.661717798 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 868 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899539.904488873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.904488873 kJ/mol
Kinetic Energy: 38.814620703458786 kJ/mol
Temperature: 194.51357675396414 K
Total Energy: -2899501.0898681697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 870 / 10000 Time: 0.43 ps
Potential Energy QM region: -2899541.333912912 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.333912912 kJ/mol
Kinetic Energy: 40.30530744791031 kJ/mol
Temperature: 201.98392697838744 K
Total Energy: -2899501.028605464 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 872 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899537.909583776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.909583776 kJ/mol
Kinetic Energy: 37.005961298942566 kJ/mol
Temperature: 185.4497548351583 K
Total Energy: -2899500.903622477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 874 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899533.813531092 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.813531092 kJ/mol
Kinetic Energy: 33.00255262851715 kJ/mol
Temperature: 165.38728029388608 K
Total Energy: -2899500.8109784634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 876 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899532.429427084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.429427084 kJ/mol
Kinetic Energy: 32.04463678598404 kJ/mol
Temperature: 160.58683053079466 K
Total Energy: -2899500.384790298 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 878 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899533.025687681 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.025687681 kJ/mol
Kinetic Energy: 32.517123222351074 kJ/mol
Temperature: 162.95462454861166 K
Total Energy: -2899500.5085644587 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 880 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899531.325951355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.325951355 kJ/mol
Kinetic Energy: 31.35724663734436 kJ/mol
Temperature: 157.142079197042 K
Total Energy: -2899499.9687047177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 882 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899525.322721757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.322721757 kJ/mol
Kinetic Energy: 25.222189396619797 kJ/mol
Temperature: 126.39717158604734 K
Total Energy: -2899500.1005323604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 884 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899519.4443121874 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4443121874 kJ/mol
Kinetic Energy: 19.417492792010307 kJ/mol
Temperature: 97.30781613000988 K
Total Energy: -2899500.0268193954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 886 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899519.7245204174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7245204174 kJ/mol
Kinetic Energy: 19.879966236650944 kJ/mol
Temperature: 99.62543156049534 K
Total Energy: -2899499.8445541807 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 888 / 10000 Time: 0.44 ps
Potential Energy QM region: -2899523.7562665264 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7562665264 kJ/mol
Kinetic Energy: 24.22360895574093 kJ/mol
Temperature: 121.39293736420962 K
Total Energy: -2899499.5326575707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 890 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899525.8716998664 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8716998664 kJ/mol
Kinetic Energy: 26.08834121748805 kJ/mol
Temperature: 130.73775989106275 K
Total Energy: -2899499.783358649 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 892 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899524.8409519126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.8409519126 kJ/mol
Kinetic Energy: 24.182648349553347 kJ/mol
Temperature: 121.1876695071197 K
Total Energy: -2899500.658303563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 894 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899523.6592192585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.6592192585 kJ/mol
Kinetic Energy: 23.820837944746017 kJ/mol
Temperature: 119.37451161273889 K
Total Energy: -2899499.8383813137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 896 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899524.951911762 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.951911762 kJ/mol
Kinetic Energy: 25.732558399438858 kJ/mol
Temperature: 128.95480833229135 K
Total Energy: -2899499.2193533625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 898 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899528.7609443334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7609443334 kJ/mol
Kinetic Energy: 29.32068556547165 kJ/mol
Temperature: 146.9361626844391 K
Total Energy: -2899499.440258768 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 900 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899532.335917505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.335917505 kJ/mol
Kinetic Energy: 33.61294415593147 kJ/mol
Temperature: 168.44616473139638 K
Total Energy: -2899498.722973349 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 902 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899531.4475965956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4475965956 kJ/mol
Kinetic Energy: 33.06986090540886 kJ/mol
Temperature: 165.72458550120416 K
Total Energy: -2899498.37773569 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 904 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899527.5066023353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5066023353 kJ/mol
Kinetic Energy: 29.861754179000854 kJ/mol
Temperature: 149.64764586730826 K
Total Energy: -2899497.6448481563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.12273370078888869 kJ/mol
Step: 906 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899527.3083347394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3083347394 kJ/mol
Kinetic Energy: 30.0511232316494 kJ/mol
Temperature: 150.59664011456871 K
Total Energy: -2899497.2572115078 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 908 / 10000 Time: 0.45 ps
Potential Energy QM region: -2899532.2040236057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2040236057 kJ/mol
Kinetic Energy: 34.44788208603859 kJ/mol
Temperature: 172.63032936341645 K
Total Energy: -2899497.7561415196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 910 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899535.442889702 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.442889702 kJ/mol
Kinetic Energy: 37.36564666032791 kJ/mol
Temperature: 187.25226339716704 K
Total Energy: -2899498.0772430417 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 912 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899534.098578261 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.098578261 kJ/mol
Kinetic Energy: 36.013828963041306 kJ/mol
Temperature: 180.47783431212142 K
Total Energy: -2899498.084749298 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 914 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899531.5137923006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5137923006 kJ/mol
Kinetic Energy: 34.03808581829071 kJ/mol
Temperature: 170.57669760467658 K
Total Energy: -2899497.4757064823 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 916 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899531.700654912 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.700654912 kJ/mol
Kinetic Energy: 34.27684824168682 kJ/mol
Temperature: 171.77321922790819 K
Total Energy: -2899497.42380667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 918 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899535.26583794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.26583794 kJ/mol
Kinetic Energy: 37.39264838397503 kJ/mol
Temperature: 187.38757843438586 K
Total Energy: -2899497.873189556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 920 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899538.043197439 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.043197439 kJ/mol
Kinetic Energy: 41.612645111978054 kJ/mol
Temperature: 208.5354511322826 K
Total Energy: -2899496.430552327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 922 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899535.675516808 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.675516808 kJ/mol
Kinetic Energy: 40.23265217244625 kJ/mol
Temperature: 201.61982609978992 K
Total Energy: -2899495.4428646355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 924 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899529.144888534 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.144888534 kJ/mol
Kinetic Energy: 34.03223043680191 kJ/mol
Temperature: 170.5473542496211 K
Total Energy: -2899495.1126580974 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 926 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899525.6914714794 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6914714794 kJ/mol
Kinetic Energy: 30.274787455797195 kJ/mol
Temperature: 151.7174994052795 K
Total Energy: -2899495.4166840236 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 928 / 10000 Time: 0.46 ps
Potential Energy QM region: -2899528.4198281527 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4198281527 kJ/mol
Kinetic Energy: 33.01718404889107 kJ/mol
Temperature: 165.46060343496904 K
Total Energy: -2899495.402644104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 930 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899530.513451789 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.513451789 kJ/mol
Kinetic Energy: 35.23295199871063 kJ/mol
Temperature: 176.56458799967703 K
Total Energy: -2899495.2804997903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 932 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899527.1902537015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1902537015 kJ/mol
Kinetic Energy: 31.760362714529037 kJ/mol
Temperature: 159.16223419531642 K
Total Energy: -2899495.429890987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 934 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899521.6876734775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6876734775 kJ/mol
Kinetic Energy: 27.48717111349106 kJ/mol
Temperature: 137.74778347008166 K
Total Energy: -2899494.200502364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 936 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899519.6097490494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.6097490494 kJ/mol
Kinetic Energy: 25.094465367496014 kJ/mol
Temperature: 125.75710201195304 K
Total Energy: -2899494.515283682 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 938 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899522.970077741 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.970077741 kJ/mol
Kinetic Energy: 28.309206888079643 kJ/mol
Temperature: 141.8672909092125 K
Total Energy: -2899494.660870853 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 940 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899528.108110255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.108110255 kJ/mol
Kinetic Energy: 33.26296928524971 kJ/mol
Temperature: 166.69231881878517 K
Total Energy: -2899494.84514097 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 942 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899529.3507650495 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3507650495 kJ/mol
Kinetic Energy: 33.82077518105507 kJ/mol
Temperature: 169.48767834983633 K
Total Energy: -2899495.5299898684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 944 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899525.901093337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.901093337 kJ/mol
Kinetic Energy: 30.284034579992294 kJ/mol
Temperature: 151.76383996379275 K
Total Energy: -2899495.617058757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 946 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899523.653425224 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.653425224 kJ/mol
Kinetic Energy: 28.124297440052032 kJ/mol
Temperature: 140.94064529321537 K
Total Energy: -2899495.529127784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 948 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899527.1567936637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1567936637 kJ/mol
Kinetic Energy: 31.551446095108986 kJ/mol
Temperature: 158.1152802859325 K
Total Energy: -2899495.6053475686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 950 / 10000 Time: 0.47 ps
Potential Energy QM region: -2899531.1716449736 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1716449736 kJ/mol
Kinetic Energy: 35.506642147898674 kJ/mol
Temperature: 177.93614461612873 K
Total Energy: -2899495.6650028257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 952 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899529.7989620063 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.7989620063 kJ/mol
Kinetic Energy: 34.15093442797661 kJ/mol
Temperature: 171.14222127343575 K
Total Energy: -2899495.6480275784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 954 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899524.4536104123 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4536104123 kJ/mol
Kinetic Energy: 29.347243554890156 kJ/mol
Temperature: 147.06925401496258 K
Total Energy: -2899495.1063668574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.0419952636832905 kJ/mol
Step: 956 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899520.287526604 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.287526604 kJ/mol
Kinetic Energy: 25.313004609197378 kJ/mol
Temperature: 126.85227823148115 K
Total Energy: -2899494.9745219946 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 958 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899520.2705542226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2705542226 kJ/mol
Kinetic Energy: 25.79488942027092 kJ/mol
Temperature: 129.26717077677839 K
Total Energy: -2899494.4756648024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 960 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899522.675669446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.675669446 kJ/mol
Kinetic Energy: 27.93529613316059 kJ/mol
Temperature: 139.99349394796593 K
Total Energy: -2899494.740373313 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 962 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899523.215480848 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.215480848 kJ/mol
Kinetic Energy: 28.85387920588255 kJ/mol
Temperature: 144.59683350874315 K
Total Energy: -2899494.3616016423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 964 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899519.7329161456 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7329161456 kJ/mol
Kinetic Energy: 24.99017995595932 kJ/mol
Temperature: 125.23449151019813 K
Total Energy: -2899494.7427361896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 966 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899516.9223949416 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.9223949416 kJ/mol
Kinetic Energy: 21.49310638010502 kJ/mol
Temperature: 107.70943839662795 K
Total Energy: -2899495.4292885615 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 968 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899520.6111469897 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.6111469897 kJ/mol
Kinetic Energy: 24.53339295834303 kJ/mol
Temperature: 122.94537284535615 K
Total Energy: -2899496.0777540314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 970 / 10000 Time: 0.48 ps
Potential Energy QM region: -2899528.0345197055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0345197055 kJ/mol
Kinetic Energy: 32.25397550314665 kJ/mol
Temperature: 161.63589971891005 K
Total Energy: -2899495.7805442023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 972 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899531.947408139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.947408139 kJ/mol
Kinetic Energy: 35.689150374382734 kJ/mol
Temperature: 178.8507568750416 K
Total Energy: -2899496.2582577644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 974 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899531.3118520095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.3118520095 kJ/mol
Kinetic Energy: 35.00316761620343 kJ/mol
Temperature: 175.41305846483618 K
Total Energy: -2899496.3086843933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 976 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899530.814473578 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.814473578 kJ/mol
Kinetic Energy: 34.70172193646431 kJ/mol
Temperature: 173.90240922234958 K
Total Energy: -2899496.1127516413 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 978 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899533.9265155075 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9265155075 kJ/mol
Kinetic Energy: 37.31392154097557 kJ/mol
Temperature: 186.9930508171932 K
Total Energy: -2899496.6125939665 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 980 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899539.664922802 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.664922802 kJ/mol
Kinetic Energy: 42.94492882490158 kJ/mol
Temperature: 215.21198862138175 K
Total Energy: -2899496.719993977 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 982 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899543.0467038485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.0467038485 kJ/mol
Kinetic Energy: 46.34929516911507 kJ/mol
Temperature: 232.27245352332974 K
Total Energy: -2899496.6974086794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 984 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899539.965008596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.965008596 kJ/mol
Kinetic Energy: 42.9787652939558 kJ/mol
Temperature: 215.38155494719348 K
Total Energy: -2899496.986243302 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 986 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899533.3221111377 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3221111377 kJ/mol
Kinetic Energy: 37.046902276575565 kJ/mol
Temperature: 185.65492432672798 K
Total Energy: -2899496.275208861 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 988 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899530.8540560594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8540560594 kJ/mol
Kinetic Energy: 35.04580091685057 kJ/mol
Temperature: 175.6267087761727 K
Total Energy: -2899495.8082551425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.12150728485121552 kJ/mol
Step: 990 / 10000 Time: 0.49 ps
Potential Energy QM region: -2899533.2447789405 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.2447789405 kJ/mol
Kinetic Energy: 37.89825516939163 kJ/mol
Temperature: 189.92135005137072 K
Total Energy: -2899495.346523771 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 992 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899533.513653293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.513653293 kJ/mol
Kinetic Energy: 38.761460959911346 kJ/mol
Temperature: 194.24717477271756 K
Total Energy: -2899494.752192333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 994 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899528.663848271 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.663848271 kJ/mol
Kinetic Energy: 33.92603200674057 kJ/mol
Temperature: 170.0151569460662 K
Total Energy: -2899494.7378162644 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 996 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899522.4179702657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4179702657 kJ/mol
Kinetic Energy: 27.90368103981018 kJ/mol
Temperature: 139.83505970912637 K
Total Energy: -2899494.514289226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 998 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899519.7235807674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7235807674 kJ/mol
Kinetic Energy: 24.91473752260208 kJ/mol
Temperature: 124.85642321311357 K
Total Energy: -2899494.808843245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1000 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899521.493060336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.493060336 kJ/mol
Kinetic Energy: 27.10874344408512 kJ/mol
Temperature: 135.85135067788238 K
Total Energy: -2899494.384316892 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1002 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899522.9162706444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9162706444 kJ/mol
Kinetic Energy: 28.89321279525757 kJ/mol
Temperature: 144.7939478181772 K
Total Energy: -2899494.023057849 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1004 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899519.169568478 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.169568478 kJ/mol
Kinetic Energy: 25.7182734310627 kJ/mol
Temperature: 128.88322138277834 K
Total Energy: -2899493.451295047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1006 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899511.5924907927 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.5924907927 kJ/mol
Kinetic Energy: 18.627694606781006 kJ/mol
Temperature: 93.34986247392658 K
Total Energy: -2899492.964796186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1008 / 10000 Time: 0.5 ps
Potential Energy QM region: -2899508.1759276185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.1759276185 kJ/mol
Kinetic Energy: 15.244757678359747 kJ/mol
Temperature: 76.39678783466697 K
Total Energy: -2899492.93116994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1010 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899512.803607353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.803607353 kJ/mol
Kinetic Energy: 20.443607725203037 kJ/mol
Temperature: 102.45003527832651 K
Total Energy: -2899492.359999628 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1012 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899518.916242995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.916242995 kJ/mol
Kinetic Energy: 27.418329790234566 kJ/mol
Temperature: 137.40279563373514 K
Total Energy: -2899491.4979132046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1014 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899520.660856109 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.660856109 kJ/mol
Kinetic Energy: 29.59528450667858 kJ/mol
Temperature: 148.3122735740723 K
Total Energy: -2899491.0655716024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1016 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899520.329579783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.329579783 kJ/mol
Kinetic Energy: 29.24276666343212 kJ/mol
Temperature: 146.54568394066254 K
Total Energy: -2899491.0868131197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1018 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899523.44750537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.44750537 kJ/mol
Kinetic Energy: 32.298229187726974 kJ/mol
Temperature: 161.8576703382348 K
Total Energy: -2899491.149276182 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1020 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899531.2385011665 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2385011665 kJ/mol
Kinetic Energy: 39.8408243060112 kJ/mol
Temperature: 199.65624025531034 K
Total Energy: -2899491.3976768604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1022 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899539.452819935 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.452819935 kJ/mol
Kinetic Energy: 48.41399496793747 kJ/mol
Temperature: 242.61938299252193 K
Total Energy: -2899491.038824967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1024 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899541.449580279 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.449580279 kJ/mol
Kinetic Energy: 51.343626856803894 kJ/mol
Temperature: 257.3007882709484 K
Total Energy: -2899490.1059534224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1026 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899536.5476676635 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.5476676635 kJ/mol
Kinetic Energy: 46.32588970661163 kJ/mol
Temperature: 232.15516060265674 K
Total Energy: -2899490.221777957 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1028 / 10000 Time: 0.51 ps
Potential Energy QM region: -2899531.995400161 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.995400161 kJ/mol
Kinetic Energy: 41.321453273296356 kJ/mol
Temperature: 207.07618745697138 K
Total Energy: -2899490.6739468877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1030 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899532.14024943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.14024943 kJ/mol
Kinetic Energy: 41.38483548164368 kJ/mol
Temperature: 207.3938177680439 K
Total Energy: -2899490.7554139486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1032 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899532.856317905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.856317905 kJ/mol
Kinetic Energy: 41.460419833660126 kJ/mol
Temperature: 207.77259726893544 K
Total Energy: -2899491.395898071 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1034 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899528.475212916 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.475212916 kJ/mol
Kinetic Energy: 36.93779104948044 kJ/mol
Temperature: 185.10812998321413 K
Total Energy: -2899491.5374218663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1036 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899521.0220999015 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0220999015 kJ/mol
Kinetic Energy: 28.878395229578018 kJ/mol
Temperature: 144.71969183816555 K
Total Energy: -2899492.143704672 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1038 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899516.3069063677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.3069063677 kJ/mol
Kinetic Energy: 24.425566226243973 kJ/mol
Temperature: 122.40501555343471 K
Total Energy: -2899491.8813401414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1040 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899517.5797760678 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.5797760678 kJ/mol
Kinetic Energy: 25.382198959589005 kJ/mol
Temperature: 127.1990352097 K
Total Energy: -2899492.197577108 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1042 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899522.8978009936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.8978009936 kJ/mol
Kinetic Energy: 30.567880392074585 kJ/mol
Temperature: 153.18629014246574 K
Total Energy: -2899492.3299206016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1044 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899525.971609211 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.971609211 kJ/mol
Kinetic Energy: 34.04294776916504 kJ/mol
Temperature: 170.60106253308314 K
Total Energy: -2899491.928661442 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1046 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899523.890953084 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.890953084 kJ/mol
Kinetic Energy: 32.337450198829174 kJ/mol
Temperature: 162.05422047875226 K
Total Energy: -2899491.553502885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1048 / 10000 Time: 0.52 ps
Potential Energy QM region: -2899521.7716372893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.7716372893 kJ/mol
Kinetic Energy: 30.622882708907127 kJ/mol
Temperature: 153.4619258998931 K
Total Energy: -2899491.1487545804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1050 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899525.717471031 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.717471031 kJ/mol
Kinetic Energy: 33.86436977982521 kJ/mol
Temperature: 169.7061460607208 K
Total Energy: -2899491.853101251 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1052 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899533.3623398673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3623398673 kJ/mol
Kinetic Energy: 40.42100119590759 kJ/mol
Temperature: 202.5637086256938 K
Total Energy: -2899492.9413386714 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1054 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899536.3704942386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3704942386 kJ/mol
Kinetic Energy: 42.853518307209015 kJ/mol
Temperature: 214.7538986947751 K
Total Energy: -2899493.5169759314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1056 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899532.800711699 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.800711699 kJ/mol
Kinetic Energy: 39.59468865394592 kJ/mol
Temperature: 198.42276881639916 K
Total Energy: -2899493.206023045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1058 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899528.0489853616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.0489853616 kJ/mol
Kinetic Energy: 35.07058194279671 kJ/mol
Temperature: 175.7508951241276 K
Total Energy: -2899492.978403419 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.2856894419738814 kJ/mol
Step: 1060 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899527.9140468556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.9140468556 kJ/mol
Kinetic Energy: 35.19627594947815 kJ/mol
Temperature: 176.38079154905813 K
Total Energy: -2899492.717770906 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1062 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899531.6212509167 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6212509167 kJ/mol
Kinetic Energy: 38.81334990262985 kJ/mol
Temperature: 194.50720832861055 K
Total Energy: -2899492.807901014 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1064 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899533.612223147 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.612223147 kJ/mol
Kinetic Energy: 40.44800554215908 kJ/mol
Temperature: 202.69903680569612 K
Total Energy: -2899493.164217605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1066 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899529.0230483958 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.0230483958 kJ/mol
Kinetic Energy: 35.948837988078594 kJ/mol
Temperature: 180.1521419114844 K
Total Energy: -2899493.0742104077 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1068 / 10000 Time: 0.53 ps
Potential Energy QM region: -2899520.4794951584 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.4794951584 kJ/mol
Kinetic Energy: 27.719057358801365 kJ/mol
Temperature: 138.90984617114356 K
Total Energy: -2899492.7604377996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1070 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899516.827663046 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.827663046 kJ/mol
Kinetic Energy: 24.591915547847748 kJ/mol
Temperature: 123.23864991464495 K
Total Energy: -2899492.235747498 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1072 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899520.5579241966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5579241966 kJ/mol
Kinetic Energy: 28.08608913421631 kJ/mol
Temperature: 140.74917017133808 K
Total Energy: -2899492.4718350624 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1074 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899524.1221232684 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1221232684 kJ/mol
Kinetic Energy: 32.050199925899506 kJ/mol
Temperature: 160.61470936158904 K
Total Energy: -2899492.0719233425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1076 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899522.5889705336 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.5889705336 kJ/mol
Kinetic Energy: 30.927187621593475 kJ/mol
Temperature: 154.98690375405383 K
Total Energy: -2899491.661782912 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1078 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899519.53212206 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.53212206 kJ/mol
Kinetic Energy: 27.077643901109695 kJ/mol
Temperature: 135.69550004144875 K
Total Energy: -2899492.454478159 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1080 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899520.8639349514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.8639349514 kJ/mol
Kinetic Energy: 28.248062163591385 kJ/mol
Temperature: 141.56087340868578 K
Total Energy: -2899492.615872788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1082 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899528.120744508 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.120744508 kJ/mol
Kinetic Energy: 35.40582695603371 kJ/mol
Temperature: 177.43092459322523 K
Total Energy: -2899492.714917552 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1084 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899536.090517565 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.090517565 kJ/mol
Kinetic Energy: 44.035504043102264 kJ/mol
Temperature: 220.67724069822472 K
Total Energy: -2899492.055013522 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.18373559537015682 kJ/mol
Step: 1086 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899537.445869937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.445869937 kJ/mol
Kinetic Energy: 46.10120561718941 kJ/mol
Temperature: 231.02919041201332 K
Total Energy: -2899491.34466432 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1088 / 10000 Time: 0.54 ps
Potential Energy QM region: -2899531.7378641157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.7378641157 kJ/mol
Kinetic Energy: 40.02052381634712 kJ/mol
Temperature: 200.55677705981557 K
Total Energy: -2899491.7173402994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1090 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899527.4889208926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.4889208926 kJ/mol
Kinetic Energy: 37.11863127350807 kJ/mol
Temperature: 186.01438330114152 K
Total Energy: -2899490.370289619 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1092 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899529.31796445 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.31796445 kJ/mol
Kinetic Energy: 39.729918628931046 kJ/mol
Temperature: 199.1004532982254 K
Total Energy: -2899489.588045821 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1094 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899531.820120625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.820120625 kJ/mol
Kinetic Energy: 41.9602909386158 kJ/mol
Temperature: 210.27762539438663 K
Total Energy: -2899489.8598296866 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1096 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899529.346994261 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.346994261 kJ/mol
Kinetic Energy: 38.87207904458046 kJ/mol
Temperature: 194.80152050411215 K
Total Energy: -2899490.474915216 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1098 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899524.2352829175 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.2352829175 kJ/mol
Kinetic Energy: 33.803722240030766 kJ/mol
Temperature: 169.4022201257781 K
Total Energy: -2899490.4315606775 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1100 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899522.1518341126 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1518341126 kJ/mol
Kinetic Energy: 31.814794465899467 kJ/mol
Temperature: 159.435010650584 K
Total Energy: -2899490.3370396467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1102 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899525.6988777914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6988777914 kJ/mol
Kinetic Energy: 34.285061866045 kJ/mol
Temperature: 171.81438055894964 K
Total Energy: -2899491.4138159254 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1104 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899531.6235083803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6235083803 kJ/mol
Kinetic Energy: 39.02687183022499 kJ/mol
Temperature: 195.57724104049097 K
Total Energy: -2899492.59663655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1106 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899534.1681020726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1681020726 kJ/mol
Kinetic Energy: 41.903250366449356 kJ/mol
Temperature: 209.99177522990985 K
Total Energy: -2899492.264851706 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1108 / 10000 Time: 0.55 ps
Potential Energy QM region: -2899530.591050129 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.591050129 kJ/mol
Kinetic Energy: 38.975052915513515 kJ/mol
Temperature: 195.31755841931982 K
Total Energy: -2899491.6159972134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1110 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899526.2938969936 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2938969936 kJ/mol
Kinetic Energy: 34.20709303021431 kJ/mol
Temperature: 171.42365157956226 K
Total Energy: -2899492.0868039634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1112 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899527.303257485 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.303257485 kJ/mol
Kinetic Energy: 35.27953779697418 kJ/mol
Temperature: 176.79804565253963 K
Total Energy: -2899492.023719688 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1114 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899530.3467606734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.3467606734 kJ/mol
Kinetic Energy: 36.94298651814461 kJ/mol
Temperature: 185.13416628537206 K
Total Energy: -2899493.4037741553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1116 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899529.325763662 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.325763662 kJ/mol
Kinetic Energy: 35.8428116440773 kJ/mol
Temperature: 179.62080699108415 K
Total Energy: -2899493.482952018 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1118 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899524.145362606 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.145362606 kJ/mol
Kinetic Energy: 31.033899068832397 kJ/mol
Temperature: 155.5216719652806 K
Total Energy: -2899493.111463537 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1120 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899519.871393346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.871393346 kJ/mol
Kinetic Energy: 27.00608503818512 kJ/mol
Temperature: 135.33689366777716 K
Total Energy: -2899492.865308308 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1122 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899520.7021842026 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.7021842026 kJ/mol
Kinetic Energy: 27.869645982980728 kJ/mol
Temperature: 139.66449819083923 K
Total Energy: -2899492.8325382196 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1124 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899525.1349751353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1349751353 kJ/mol
Kinetic Energy: 31.97918665409088 kJ/mol
Temperature: 160.25883713493434 K
Total Energy: -2899493.1557884812 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1126 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899528.393127989 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.393127989 kJ/mol
Kinetic Energy: 34.84577974677086 kJ/mol
Temperature: 174.62433306017735 K
Total Energy: -2899493.5473482423 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1128 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899527.0080299517 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0080299517 kJ/mol
Kinetic Energy: 34.035365998744965 kJ/mol
Temperature: 170.56306764209083 K
Total Energy: -2899492.972663953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1130 / 10000 Time: 0.56 ps
Potential Energy QM region: -2899524.1929758247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.1929758247 kJ/mol
Kinetic Energy: 31.330286845564842 kJ/mol
Temperature: 157.00697429500931 K
Total Energy: -2899492.862688979 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1132 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899526.455619366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.455619366 kJ/mol
Kinetic Energy: 34.10931706428528 kJ/mol
Temperature: 170.9336621758597 K
Total Energy: -2899492.3463023016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1134 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899531.8140466968 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8140466968 kJ/mol
Kinetic Energy: 39.341593369841576 kJ/mol
Temperature: 197.15442023850594 K
Total Energy: -2899492.472453327 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1136 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899533.656298306 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.656298306 kJ/mol
Kinetic Energy: 41.075844526290894 kJ/mol
Temperature: 205.8453565227447 K
Total Energy: -2899492.5804537795 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1138 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899530.4997666515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4997666515 kJ/mol
Kinetic Energy: 37.66021013259888 kJ/mol
Temperature: 188.72842350215 K
Total Energy: -2899492.839556519 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1140 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899526.4815713284 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4815713284 kJ/mol
Kinetic Energy: 34.425446689128876 kJ/mol
Temperature: 172.5178977791394 K
Total Energy: -2899492.056124639 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1142 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899525.7668445134 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.7668445134 kJ/mol
Kinetic Energy: 33.00052011013031 kJ/mol
Temperature: 165.37709463667554 K
Total Energy: -2899492.766324403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1144 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899528.323133439 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.323133439 kJ/mol
Kinetic Energy: 34.72645279765129 kJ/mol
Temperature: 174.0263441772326 K
Total Energy: -2899493.596680641 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1146 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899529.821232788 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.821232788 kJ/mol
Kinetic Energy: 35.95100621879101 kJ/mol
Temperature: 180.1630076704035 K
Total Energy: -2899493.870226569 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1148 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899526.8127723625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8127723625 kJ/mol
Kinetic Energy: 34.911117538809776 kJ/mol
Temperature: 174.95176348191956 K
Total Energy: -2899491.9016548237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1150 / 10000 Time: 0.57 ps
Potential Energy QM region: -2899522.2082253937 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2082253937 kJ/mol
Kinetic Energy: 30.782774820923805 kJ/mol
Temperature: 154.2632009359348 K
Total Energy: -2899491.4254505727 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1152 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899522.2168641193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2168641193 kJ/mol
Kinetic Energy: 30.40946191549301 kJ/mol
Temperature: 152.3924000066013 K
Total Energy: -2899491.807402204 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1154 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899526.7908160547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7908160547 kJ/mol
Kinetic Energy: 35.39624473452568 kJ/mol
Temperature: 177.3829047454206 K
Total Energy: -2899491.39457132 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1156 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899530.051083139 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.051083139 kJ/mol
Kinetic Energy: 37.86928352713585 kJ/mol
Temperature: 189.77616306622247 K
Total Energy: -2899492.181799612 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1158 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899528.8878317014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8878317014 kJ/mol
Kinetic Energy: 37.0021628215909 kJ/mol
Temperature: 185.4307193427974 K
Total Energy: -2899491.88566888 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1160 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899526.0201622816 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.0201622816 kJ/mol
Kinetic Energy: 34.06411477923393 kJ/mol
Temperature: 170.70713778934143 K
Total Energy: -2899491.9560475023 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1162 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899525.5140664196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5140664196 kJ/mol
Kinetic Energy: 33.68794520199299 kJ/mol
Temperature: 168.8220210830833 K
Total Energy: -2899491.8261212176 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1164 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899528.4004222807 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4004222807 kJ/mol
Kinetic Energy: 36.47300736606121 kJ/mol
Temperature: 182.77893714195315 K
Total Energy: -2899491.9274149146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1166 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899531.577671615 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.577671615 kJ/mol
Kinetic Energy: 38.64538878202438 kJ/mol
Temperature: 193.66549668149244 K
Total Energy: -2899492.932282833 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1168 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899530.4874889404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4874889404 kJ/mol
Kinetic Energy: 37.46496534347534 kJ/mol
Temperature: 187.74998389391217 K
Total Energy: -2899493.022523597 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1170 / 10000 Time: 0.58 ps
Potential Energy QM region: -2899525.5530431783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5530431783 kJ/mol
Kinetic Energy: 33.18157348036766 kJ/mol
Temperature: 166.28441610446174 K
Total Energy: -2899492.371469698 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1172 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899522.6334381294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.6334381294 kJ/mol
Kinetic Energy: 31.096227452158928 kJ/mol
Temperature: 155.83402119230928 K
Total Energy: -2899491.5372106773 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1174 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899525.028476444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.028476444 kJ/mol
Kinetic Energy: 33.49530270695686 kJ/mol
Temperature: 167.85662247644575 K
Total Energy: -2899491.533173737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1176 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899528.7067643553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7067643553 kJ/mol
Kinetic Energy: 38.06896620988846 kJ/mol
Temperature: 190.7768425043852 K
Total Energy: -2899490.6377981454 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1178 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899528.606914006 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.606914006 kJ/mol
Kinetic Energy: 37.28992739319801 kJ/mol
Temperature: 186.87280778967445 K
Total Energy: -2899491.316986613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1180 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899525.451169309 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.451169309 kJ/mol
Kinetic Energy: 34.2620253264904 kJ/mol
Temperature: 171.6989364396052 K
Total Energy: -2899491.1891439827 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1182 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899523.663098823 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.663098823 kJ/mol
Kinetic Energy: 32.200887218117714 kJ/mol
Temperature: 161.36985584117633 K
Total Energy: -2899491.4622116047 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1184 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899526.4503650474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4503650474 kJ/mol
Kinetic Energy: 35.15789237618446 kJ/mol
Temperature: 176.1884381009337 K
Total Energy: -2899491.2924726713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1186 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899531.0791277466 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0791277466 kJ/mol
Kinetic Energy: 40.41875943541527 kJ/mol
Temperature: 202.55247438344992 K
Total Energy: -2899490.660368311 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1188 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899532.3560967743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3560967743 kJ/mol
Kinetic Energy: 42.04248446971178 kJ/mol
Temperature: 210.68952579247792 K
Total Energy: -2899490.3136123046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1190 / 10000 Time: 0.59 ps
Potential Energy QM region: -2899552.7813777146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899552.7813777146 kJ/mol
Kinetic Energy: 44.567531645298004 kJ/mol
Temperature: 223.34341622588371 K
Total Energy: -2899508.2138460693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1192 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899551.467230735 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899551.467230735 kJ/mol
Kinetic Energy: 41.226750671863556 kJ/mol
Temperature: 206.6015997526799 K
Total Energy: -2899510.240480063 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1194 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899547.1590701095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899547.1590701095 kJ/mol
Kinetic Energy: 36.826667845249176 kJ/mol
Temperature: 184.55125292184798 K
Total Energy: -2899510.3324022642 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1196 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899542.916691005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.916691005 kJ/mol
Kinetic Energy: 32.62453316152096 kJ/mol
Temperature: 163.49289314606824 K
Total Energy: -2899510.2921578437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1198 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899539.605038149 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.605038149 kJ/mol
Kinetic Energy: 28.59314527362585 kJ/mol
Temperature: 143.2902050057405 K
Total Energy: -2899511.011892875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1200 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899536.462001547 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.462001547 kJ/mol
Kinetic Energy: 25.230223655700684 kJ/mol
Temperature: 126.4374340552424 K
Total Energy: -2899511.2317778915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1202 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899533.4063481325 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4063481325 kJ/mol
Kinetic Energy: 22.41368769109249 kJ/mol
Temperature: 112.32279182499393 K
Total Energy: -2899510.9926604414 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1204 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899531.615289422 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.615289422 kJ/mol
Kinetic Energy: 21.199446842074394 kJ/mol
Temperature: 106.23780822080703 K
Total Energy: -2899510.41584258 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1206 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899532.1356607797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1356607797 kJ/mol
Kinetic Energy: 21.48646481335163 kJ/mol
Temperature: 107.67615519351948 K
Total Energy: -2899510.6491959663 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1208 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899534.6069301893 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6069301893 kJ/mol
Kinetic Energy: 23.825344398617744 kJ/mol
Temperature: 119.39709502190739 K
Total Energy: -2899510.7815857907 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1210 / 10000 Time: 0.6 ps
Potential Energy QM region: -2899536.6846869253 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6846869253 kJ/mol
Kinetic Energy: 26.268131524324417 kJ/mol
Temperature: 131.63875170844042 K
Total Energy: -2899510.416555401 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1212 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899536.578401212 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.578401212 kJ/mol
Kinetic Energy: 26.713257804512978 kJ/mol
Temperature: 133.86943445884404 K
Total Energy: -2899509.8651434076 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1214 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899534.702818966 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.702818966 kJ/mol
Kinetic Energy: 24.521343111991882 kJ/mol
Temperature: 122.88498687041634 K
Total Energy: -2899510.181475854 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1216 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899533.122612361 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.122612361 kJ/mol
Kinetic Energy: 22.73547787964344 kJ/mol
Temperature: 113.935394483605 K
Total Energy: -2899510.387134481 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1218 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899532.875978745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.875978745 kJ/mol
Kinetic Energy: 21.843323677778244 kJ/mol
Temperature: 109.46449919528871 K
Total Energy: -2899511.0326550673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1220 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899533.0868652277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.0868652277 kJ/mol
Kinetic Energy: 22.314687930047512 kJ/mol
Temperature: 111.82666955792948 K
Total Energy: -2899510.7721772976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1222 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899532.7177992784 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.7177992784 kJ/mol
Kinetic Energy: 22.250071488320827 kJ/mol
Temperature: 111.50285407372326 K
Total Energy: -2899510.46772779 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1224 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899532.271341163 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.271341163 kJ/mol
Kinetic Energy: 22.164794892072678 kJ/mol
Temperature: 111.07550336285689 K
Total Energy: -2899510.106546271 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1226 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899532.877907047 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.877907047 kJ/mol
Kinetic Energy: 22.95469069480896 kJ/mol
Temperature: 115.03394621425095 K
Total Energy: -2899509.9232163522 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1228 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899535.3221341837 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3221341837 kJ/mol
Kinetic Energy: 25.667053878307343 kJ/mol
Temperature: 128.62654237302328 K
Total Energy: -2899509.6550803054 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1230 / 10000 Time: 0.61 ps
Potential Energy QM region: -2899538.472418952 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.472418952 kJ/mol
Kinetic Energy: 28.64544253051281 kJ/mol
Temperature: 143.5522847660767 K
Total Energy: -2899509.8269764213 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1232 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899539.966572413 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.966572413 kJ/mol
Kinetic Energy: 29.696138590574265 kJ/mol
Temperature: 148.81768849848106 K
Total Energy: -2899510.2704338226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1234 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899539.240872577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.240872577 kJ/mol
Kinetic Energy: 28.960444524884224 kJ/mol
Temperature: 145.13086942050194 K
Total Energy: -2899510.280428052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1236 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899538.2875348115 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2875348115 kJ/mol
Kinetic Energy: 28.360925593879074 kJ/mol
Temperature: 142.12647134863997 K
Total Energy: -2899509.9266092177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1238 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899538.489361263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.489361263 kJ/mol
Kinetic Energy: 28.42688736692071 kJ/mol
Temperature: 142.4570287564113 K
Total Energy: -2899510.062473896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1240 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899539.1654935805 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.1654935805 kJ/mol
Kinetic Energy: 28.428572088479996 kJ/mol
Temperature: 142.46547148264156 K
Total Energy: -2899510.736921492 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1242 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899538.8730251347 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8730251347 kJ/mol
Kinetic Energy: 27.96128213405609 kJ/mol
Temperature: 140.1237188448761 K
Total Energy: -2899510.9117430006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1244 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899537.303770462 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.303770462 kJ/mol
Kinetic Energy: 26.51573544740677 kJ/mol
Temperature: 132.8795811645626 K
Total Energy: -2899510.7880350146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1246 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899535.869694974 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.869694974 kJ/mol
Kinetic Energy: 25.768379598855972 kJ/mol
Temperature: 129.13432083288933 K
Total Energy: -2899510.101315375 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1248 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899536.2262351825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2262351825 kJ/mol
Kinetic Energy: 27.014069005846977 kJ/mol
Temperature: 135.3769041091637 K
Total Energy: -2899509.2121661766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1250 / 10000 Time: 0.62 ps
Potential Energy QM region: -2899538.1192530077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1192530077 kJ/mol
Kinetic Energy: 28.720011308789253 kJ/mol
Temperature: 143.92597487340865 K
Total Energy: -2899509.399241699 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1252 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899539.3324171994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.3324171994 kJ/mol
Kinetic Energy: 30.18117132410407 kJ/mol
Temperature: 151.24835637908276 K
Total Energy: -2899509.1512458753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1254 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899538.055451717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.055451717 kJ/mol
Kinetic Energy: 29.195258669555187 kJ/mol
Temperature: 146.30760484454026 K
Total Energy: -2899508.8601930477 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1256 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899535.483860662 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.483860662 kJ/mol
Kinetic Energy: 25.7399263381958 kJ/mol
Temperature: 128.99173163837918 K
Total Energy: -2899509.743934324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1258 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899534.2638029205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.2638029205 kJ/mol
Kinetic Energy: 24.093748077750206 kJ/mol
Temperature: 120.74215929654878 K
Total Energy: -2899510.1700548427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1260 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899534.3358060354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.3358060354 kJ/mol
Kinetic Energy: 23.552255734801292 kJ/mol
Temperature: 118.02855265804588 K
Total Energy: -2899510.7835503006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1262 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899533.9183416297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9183416297 kJ/mol
Kinetic Energy: 23.02722229063511 kJ/mol
Temperature: 115.3974272911267 K
Total Energy: -2899510.891119339 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1264 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899531.8754645674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8754645674 kJ/mol
Kinetic Energy: 21.43235856294632 kJ/mol
Temperature: 107.40500993690371 K
Total Energy: -2899510.4431060045 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1266 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899529.3842859417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3842859417 kJ/mol
Kinetic Energy: 19.857581481337547 kJ/mol
Temperature: 99.51325375888712 K
Total Energy: -2899509.5267044604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1268 / 10000 Time: 0.63 ps
Potential Energy QM region: -2899528.354540444 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.354540444 kJ/mol
Kinetic Energy: 19.047412157058716 kJ/mol
Temperature: 95.45321323328758 K
Total Energy: -2899509.307128287 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1270 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899529.952688877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.952688877 kJ/mol
Kinetic Energy: 21.25492224097252 kJ/mol
Temperature: 106.51581475715753 K
Total Energy: -2899508.697766636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1272 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899532.3077293155 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3077293155 kJ/mol
Kinetic Energy: 23.449361473321915 kJ/mol
Temperature: 117.51291369352477 K
Total Energy: -2899508.858367842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1274 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899532.905614807 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.905614807 kJ/mol
Kinetic Energy: 24.668869994580746 kJ/mol
Temperature: 123.62429543712777 K
Total Energy: -2899508.236744812 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1276 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899531.6991748307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6991748307 kJ/mol
Kinetic Energy: 23.344489969313145 kJ/mol
Temperature: 116.9873660783578 K
Total Energy: -2899508.3546848614 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1278 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899531.0517706946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.0517706946 kJ/mol
Kinetic Energy: 23.355996146798134 kJ/mol
Temperature: 117.0450275393436 K
Total Energy: -2899507.6957745478 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1280 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899531.8681302215 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8681302215 kJ/mol
Kinetic Energy: 24.45377917587757 kJ/mol
Temperature: 122.54640046573198 K
Total Energy: -2899507.4143510456 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1282 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899532.845497038 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.845497038 kJ/mol
Kinetic Energy: 25.10199934244156 kJ/mol
Temperature: 125.7948573831836 K
Total Energy: -2899507.743497696 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1284 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899532.197637333 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.197637333 kJ/mol
Kinetic Energy: 24.993998557329178 kJ/mol
Temperature: 125.25362785101987 K
Total Energy: -2899507.2036387757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1286 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899530.1161351567 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1161351567 kJ/mol
Kinetic Energy: 23.053694128990173 kJ/mol
Temperature: 115.53008688867978 K
Total Energy: -2899507.0624410277 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1288 / 10000 Time: 0.64 ps
Potential Energy QM region: -2899528.916320573 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.916320573 kJ/mol
Kinetic Energy: 21.826355315744877 kJ/mol
Temperature: 109.37946482599827 K
Total Energy: -2899507.0899652573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1290 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899530.116657098 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.116657098 kJ/mol
Kinetic Energy: 23.306165874004364 kJ/mol
Temperature: 116.79531069512159 K
Total Energy: -2899506.810491224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1292 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899533.4116850873 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.4116850873 kJ/mol
Kinetic Energy: 26.304215237498283 kJ/mol
Temperature: 131.81957975686157 K
Total Energy: -2899507.1074698498 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1294 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899535.861404127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.861404127 kJ/mol
Kinetic Energy: 28.55844873189926 kJ/mol
Temperature: 143.1163285563532 K
Total Energy: -2899507.302955395 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1296 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899536.141935548 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.141935548 kJ/mol
Kinetic Energy: 29.816770512610674 kJ/mol
Temperature: 149.42221705500813 K
Total Energy: -2899506.325165035 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1298 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899536.3371365983 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3371365983 kJ/mol
Kinetic Energy: 30.40996988117695 kJ/mol
Temperature: 152.39494559947997 K
Total Energy: -2899505.927166717 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1300 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899538.1932823053 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1932823053 kJ/mol
Kinetic Energy: 32.62542890012264 kJ/mol
Temperature: 163.49738200403186 K
Total Energy: -2899505.567853405 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1302 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899540.6258920617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.6258920617 kJ/mol
Kinetic Energy: 34.5119342058897 kJ/mol
Temperature: 172.95131683424864 K
Total Energy: -2899506.113957856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.7260472904652282 kJ/mol
Step: 1304 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899541.109419 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.109419 kJ/mol
Kinetic Energy: 34.33087034523487 kJ/mol
Temperature: 172.04394279532843 K
Total Energy: -2899506.7785486546 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1306 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899538.895642655 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.895642655 kJ/mol
Kinetic Energy: 32.67976779863238 kJ/mol
Temperature: 163.76969314128996 K
Total Energy: -2899506.2158748563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1308 / 10000 Time: 0.65 ps
Potential Energy QM region: -2899535.309624569 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.309624569 kJ/mol
Kinetic Energy: 29.34605799615383 kJ/mol
Temperature: 147.0633127674101 K
Total Energy: -2899505.963566573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1310 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899532.395563514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.395563514 kJ/mol
Kinetic Energy: 25.78614990413189 kJ/mol
Temperature: 129.2233740189461 K
Total Energy: -2899506.60941361 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1312 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899531.1853442863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1853442863 kJ/mol
Kinetic Energy: 24.70945632457733 kJ/mol
Temperature: 123.82768766592905 K
Total Energy: -2899506.4758879617 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1314 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899530.174320756 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.174320756 kJ/mol
Kinetic Energy: 23.116675481200218 kJ/mol
Temperature: 115.84570837009967 K
Total Energy: -2899507.057645275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1316 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899527.727343921 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.727343921 kJ/mol
Kinetic Energy: 20.01242822408676 kJ/mol
Temperature: 100.28924469310142 K
Total Energy: -2899507.714915697 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1318 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899524.6168562346 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6168562346 kJ/mol
Kinetic Energy: 17.173086315393448 kJ/mol
Temperature: 86.06031393768252 K
Total Energy: -2899507.443769919 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1320 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899523.67526195 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.67526195 kJ/mol
Kinetic Energy: 16.27066032588482 kJ/mol
Temperature: 81.53794314560064 K
Total Energy: -2899507.4046016242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1322 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899525.8395683975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.8395683975 kJ/mol
Kinetic Energy: 18.41762065887451 kJ/mol
Temperature: 92.29710878860004 K
Total Energy: -2899507.4219477386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1324 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899529.4321684507 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4321684507 kJ/mol
Kinetic Energy: 21.805235266685486 kJ/mol
Temperature: 109.27362490770697 K
Total Energy: -2899507.626933184 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1326 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899531.6278692572 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6278692572 kJ/mol
Kinetic Energy: 23.6801216006279 kJ/mol
Temperature: 118.66933302523519 K
Total Energy: -2899507.9477476566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1328 / 10000 Time: 0.66 ps
Potential Energy QM region: -2899531.990274804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.990274804 kJ/mol
Kinetic Energy: 23.92025512456894 kJ/mol
Temperature: 119.87272571061426 K
Total Energy: -2899508.0700196796 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1330 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899532.1457837033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1457837033 kJ/mol
Kinetic Energy: 24.940317273139954 kJ/mol
Temperature: 124.98461224805504 K
Total Energy: -2899507.20546643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1332 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899534.0914499797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0914499797 kJ/mol
Kinetic Energy: 26.807732820510864 kJ/mol
Temperature: 134.34288165329258 K
Total Energy: -2899507.283717159 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1334 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899537.0210670824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0210670824 kJ/mol
Kinetic Energy: 29.421586453914642 kJ/mol
Temperature: 147.44181216272835 K
Total Energy: -2899507.5994806285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1336 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899538.36115946 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.36115946 kJ/mol
Kinetic Energy: 31.133222103118896 kJ/mol
Temperature: 156.0194142670984 K
Total Energy: -2899507.227937357 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1338 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899537.5591811505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.5591811505 kJ/mol
Kinetic Energy: 30.354224130511284 kJ/mol
Temperature: 152.1155842363056 K
Total Energy: -2899507.20495702 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1340 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899536.985746648 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.985746648 kJ/mol
Kinetic Energy: 28.945977449417114 kJ/mol
Temperature: 145.05836986895986 K
Total Energy: -2899508.0397691987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1342 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899538.7443197374 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7443197374 kJ/mol
Kinetic Energy: 31.028166443109512 kJ/mol
Temperature: 155.4929437821027 K
Total Energy: -2899507.7161532943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1344 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899541.5265804473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.5265804473 kJ/mol
Kinetic Energy: 34.092743933200836 kJ/mol
Temperature: 170.8506084464448 K
Total Energy: -2899507.433836514 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1346 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899542.7993031493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.7993031493 kJ/mol
Kinetic Energy: 35.0126274228096 kJ/mol
Temperature: 175.46046484895174 K
Total Energy: -2899507.7866757265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1348 / 10000 Time: 0.67 ps
Potential Energy QM region: -2899541.7688717013 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.7688717013 kJ/mol
Kinetic Energy: 34.603528529405594 kJ/mol
Temperature: 173.4103278758237 K
Total Energy: -2899507.165343172 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1350 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899539.703585239 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.703585239 kJ/mol
Kinetic Energy: 32.01905736327171 kJ/mol
Temperature: 160.45864313870112 K
Total Energy: -2899507.684527876 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1352 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899538.5561773106 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.5561773106 kJ/mol
Kinetic Energy: 30.41203910112381 kJ/mol
Temperature: 152.40531518098456 K
Total Energy: -2899508.1441382095 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1354 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899538.012093724 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.012093724 kJ/mol
Kinetic Energy: 29.014182195067406 kJ/mol
Temperature: 145.40016759331195 K
Total Energy: -2899508.997911529 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1356 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899536.1710768505 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1710768505 kJ/mol
Kinetic Energy: 26.76944935321808 kJ/mol
Temperature: 134.15102987118823 K
Total Energy: -2899509.4016274973 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1358 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899531.695728432 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.695728432 kJ/mol
Kinetic Energy: 22.766411639750004 kJ/mol
Temperature: 114.09041432436929 K
Total Energy: -2899508.929316792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1360 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899526.579661256 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.579661256 kJ/mol
Kinetic Energy: 17.721788980066776 kJ/mol
Temperature: 88.81005400845254 K
Total Energy: -2899508.857872276 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1362 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899524.503609738 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.503609738 kJ/mol
Kinetic Energy: 15.94035860709846 kJ/mol
Temperature: 79.88268624588832 K
Total Energy: -2899508.5632511307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1364 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899526.047830455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.047830455 kJ/mol
Kinetic Energy: 17.42183651216328 kJ/mol
Temperature: 87.30688777030124 K
Total Energy: -2899508.625993943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1366 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899528.745094221 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.745094221 kJ/mol
Kinetic Energy: 19.880759231746197 kJ/mol
Temperature: 99.62940553498049 K
Total Energy: -2899508.8643349893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1368 / 10000 Time: 0.68 ps
Potential Energy QM region: -2899530.255193996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.255193996 kJ/mol
Kinetic Energy: 21.27466969192028 kJ/mol
Temperature: 106.61477610847328 K
Total Energy: -2899508.980524304 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1370 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899530.487998225 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.487998225 kJ/mol
Kinetic Energy: 21.71148881316185 kJ/mol
Temperature: 108.80382879344901 K
Total Energy: -2899508.7765094116 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1372 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899531.2101339577 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2101339577 kJ/mol
Kinetic Energy: 22.64584583044052 kJ/mol
Temperature: 113.48621708173246 K
Total Energy: -2899508.5642881272 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1374 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899533.891509746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.891509746 kJ/mol
Kinetic Energy: 25.56921675801277 kJ/mol
Temperature: 128.1362465035055 K
Total Energy: -2899508.322292988 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1376 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899536.3029774986 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.3029774986 kJ/mol
Kinetic Energy: 27.980686247348785 kJ/mol
Temperature: 140.22095961167727 K
Total Energy: -2899508.3222912513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1378 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899535.6036483045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.6036483045 kJ/mol
Kinetic Energy: 27.476598381996155 kJ/mol
Temperature: 137.6947998319097 K
Total Energy: -2899508.1270499225 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1380 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899532.9564415095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.9564415095 kJ/mol
Kinetic Energy: 24.92922806739807 kJ/mol
Temperature: 124.92904037763299 K
Total Energy: -2899508.027213442 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1382 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899531.8133174125 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8133174125 kJ/mol
Kinetic Energy: 24.163233183324337 kJ/mol
Temperature: 121.09037335020682 K
Total Energy: -2899507.650084229 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1384 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899533.768541404 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.768541404 kJ/mol
Kinetic Energy: 26.416941843926907 kJ/mol
Temperature: 132.38449202482593 K
Total Energy: -2899507.35159956 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1386 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899537.1217752863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1217752863 kJ/mol
Kinetic Energy: 29.975405612960458 kJ/mol
Temperature: 150.21719276798763 K
Total Energy: -2899507.1463696733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1388 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899539.0067015793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.0067015793 kJ/mol
Kinetic Energy: 32.11661101132631 kJ/mol
Temperature: 160.94751843014012 K
Total Energy: -2899506.890090568 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1390 / 10000 Time: 0.69 ps
Potential Energy QM region: -2899539.0892002415 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.0892002415 kJ/mol
Kinetic Energy: 31.080566719174385 kJ/mol
Temperature: 155.75553980740318 K
Total Energy: -2899508.0086335223 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1392 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899539.346125657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.346125657 kJ/mol
Kinetic Energy: 31.22907054424286 kJ/mol
Temperature: 156.49974417297977 K
Total Energy: -2899508.117055113 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1394 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899540.799306708 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.799306708 kJ/mol
Kinetic Energy: 33.59853261709213 kJ/mol
Temperature: 168.37394349322983 K
Total Energy: -2899507.200774091 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1396 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899541.894015785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.894015785 kJ/mol
Kinetic Energy: 35.03278285264969 kJ/mol
Temperature: 175.56147072452532 K
Total Energy: -2899506.861232932 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.8180860546124012 kJ/mol
Step: 1398 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899539.748226825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.748226825 kJ/mol
Kinetic Energy: 33.48110410571098 kJ/mol
Temperature: 167.7854683426893 K
Total Energy: -2899506.2671227194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1400 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899534.546794014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.546794014 kJ/mol
Kinetic Energy: 28.763349413871765 kJ/mol
Temperature: 144.1431572051321 K
Total Energy: -2899505.7834446 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1402 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899529.8351781513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8351781513 kJ/mol
Kinetic Energy: 23.87860966846347 kJ/mol
Temperature: 119.6640258321712 K
Total Energy: -2899505.956568483 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1404 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899528.5781191853 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.5781191853 kJ/mol
Kinetic Energy: 22.66873073577881 kJ/mol
Temperature: 113.60090130923103 K
Total Energy: -2899505.9093884495 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1406 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899529.9343610425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9343610425 kJ/mol
Kinetic Energy: 23.584476321935654 kJ/mol
Temperature: 118.19002123702543 K
Total Energy: -2899506.3498847205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1408 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899531.234320423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.234320423 kJ/mol
Kinetic Energy: 24.0956392288208 kJ/mol
Temperature: 120.75163651292385 K
Total Energy: -2899507.1386811943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1410 / 10000 Time: 0.7 ps
Potential Energy QM region: -2899530.943519193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.943519193 kJ/mol
Kinetic Energy: 24.21851748228073 kJ/mol
Temperature: 121.3674222182223 K
Total Energy: -2899506.725001711 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1412 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899530.537162851 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.537162851 kJ/mol
Kinetic Energy: 23.561244785785675 kJ/mol
Temperature: 118.073599921858 K
Total Energy: -2899506.9759180653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1414 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899532.135596839 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.135596839 kJ/mol
Kinetic Energy: 25.759513810276985 kJ/mol
Temperature: 129.0898912799016 K
Total Energy: -2899506.3760830285 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1416 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899535.1589399297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.1589399297 kJ/mol
Kinetic Energy: 29.758269295096397 kJ/mol
Temperature: 149.1290470882036 K
Total Energy: -2899505.4006706346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1418 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899535.9353324277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9353324277 kJ/mol
Kinetic Energy: 31.217946767807007 kJ/mol
Temperature: 156.44399905677525 K
Total Energy: -2899504.71738566 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1420 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899532.920098417 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.920098417 kJ/mol
Kinetic Energy: 28.51764404773712 kJ/mol
Temperature: 142.9118420788134 K
Total Energy: -2899504.4024543692 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1422 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899528.989088064 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.989088064 kJ/mol
Kinetic Energy: 23.919699236750603 kJ/mol
Temperature: 119.86993996323714 K
Total Energy: -2899505.0693888273 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1424 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899528.1671434185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1671434185 kJ/mol
Kinetic Energy: 22.689679499715567 kJ/mol
Temperature: 113.70588285814387 K
Total Energy: -2899505.4774639187 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1426 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899530.517534813 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.517534813 kJ/mol
Kinetic Energy: 25.235233157873154 kJ/mol
Temperature: 126.46253841457052 K
Total Energy: -2899505.282301655 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1428 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899533.690018576 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.690018576 kJ/mol
Kinetic Energy: 28.77178844809532 kJ/mol
Temperature: 144.18544814348016 K
Total Energy: -2899504.918230128 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1430 / 10000 Time: 0.71 ps
Potential Energy QM region: -2899535.638435554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.638435554 kJ/mol
Kinetic Energy: 30.224604569375515 kJ/mol
Temperature: 151.4660154914138 K
Total Energy: -2899505.413830985 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1432 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899536.654418857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.654418857 kJ/mol
Kinetic Energy: 30.07298792153597 kJ/mol
Temperature: 150.7062116872744 K
Total Energy: -2899506.5814309353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1434 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899538.80698436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.80698436 kJ/mol
Kinetic Energy: 32.71287916600704 kJ/mol
Temperature: 163.9356257301581 K
Total Energy: -2899506.094105194 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1436 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899542.2793898494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.2793898494 kJ/mol
Kinetic Energy: 35.997244358062744 kJ/mol
Temperature: 180.3947230830287 K
Total Energy: -2899506.2821454913 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1438 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899544.006815549 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.006815549 kJ/mol
Kinetic Energy: 37.85744632780552 kJ/mol
Temperature: 189.7168427395321 K
Total Energy: -2899506.149369221 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1440 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899541.2667310964 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.2667310964 kJ/mol
Kinetic Energy: 35.374970480799675 kJ/mol
Temperature: 177.27629205386214 K
Total Energy: -2899505.8917606156 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1442 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899536.170086069 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.170086069 kJ/mol
Kinetic Energy: 30.251801908016205 kJ/mol
Temperature: 151.60231082346425 K
Total Energy: -2899505.918284161 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1444 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899532.884642929 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.884642929 kJ/mol
Kinetic Energy: 26.017677277326584 kJ/mol
Temperature: 130.38363828690368 K
Total Energy: -2899506.8669656515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1446 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899532.584542672 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.584542672 kJ/mol
Kinetic Energy: 25.331827208399773 kJ/mol
Temperature: 126.9466048287352 K
Total Energy: -2899507.2527154638 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1448 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899533.8330535516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8330535516 kJ/mol
Kinetic Energy: 25.894919600337744 kJ/mol
Temperature: 129.76845683227776 K
Total Energy: -2899507.9381339513 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1450 / 10000 Time: 0.72 ps
Potential Energy QM region: -2899534.388080978 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.388080978 kJ/mol
Kinetic Energy: 26.65684960782528 kJ/mol
Temperature: 133.5867533480381 K
Total Energy: -2899507.73123137 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1452 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899534.549212424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.549212424 kJ/mol
Kinetic Energy: 26.207833856344223 kJ/mol
Temperature: 131.33657910295867 K
Total Energy: -2899508.3413785677 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1454 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899536.6651310385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.6651310385 kJ/mol
Kinetic Energy: 28.02686920762062 kJ/mol
Temperature: 140.4523985031247 K
Total Energy: -2899508.638261831 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1456 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899541.5310690883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.5310690883 kJ/mol
Kinetic Energy: 31.99240869283676 kJ/mol
Temperature: 160.32509737403572 K
Total Energy: -2899509.5386603954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1458 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899545.981372924 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.981372924 kJ/mol
Kinetic Energy: 37.33763960003853 kJ/mol
Temperature: 187.1119102680492 K
Total Energy: -2899508.643733324 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1460 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899545.8379291296 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.8379291296 kJ/mol
Kinetic Energy: 37.913160771131516 kJ/mol
Temperature: 189.99604721072842 K
Total Energy: -2899507.9247683585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1462 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899541.269537701 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.269537701 kJ/mol
Kinetic Energy: 33.45836828649044 kJ/mol
Temperature: 167.67153123762762 K
Total Energy: -2899507.8111694143 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1464 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899536.591321953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.591321953 kJ/mol
Kinetic Energy: 28.691485285758972 kJ/mol
Temperature: 143.78302104133135 K
Total Energy: -2899507.8998366673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1466 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899534.6094331183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.6094331183 kJ/mol
Kinetic Energy: 27.07001058384776 kJ/mol
Temperature: 135.65724683128704 K
Total Energy: -2899507.5394225344 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1468 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899534.1071709287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1071709287 kJ/mol
Kinetic Energy: 26.84248537942767 kJ/mol
Temperature: 134.51703882432113 K
Total Energy: -2899507.2646855493 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1470 / 10000 Time: 0.73 ps
Potential Energy QM region: -2899532.6516408096 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.6516408096 kJ/mol
Kinetic Energy: 25.8089437186718 kJ/mol
Temperature: 129.33760175874284 K
Total Energy: -2899506.842697091 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1472 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899530.1702834363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1702834363 kJ/mol
Kinetic Energy: 23.00719229504466 kJ/mol
Temperature: 115.29705001024509 K
Total Energy: -2899507.1630911413 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1474 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899529.8105984777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8105984777 kJ/mol
Kinetic Energy: 22.749665819108486 kJ/mol
Temperature: 114.00649518746602 K
Total Energy: -2899507.0609326586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1476 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899533.319698299 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.319698299 kJ/mol
Kinetic Energy: 26.583200871944427 kJ/mol
Temperature: 133.21767389344186 K
Total Energy: -2899506.736497427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1478 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899538.8075563307 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8075563307 kJ/mol
Kinetic Energy: 32.67241597175598 kJ/mol
Temperature: 163.7328505774445 K
Total Energy: -2899506.135140359 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1480 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899541.7193394755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899541.7193394755 kJ/mol
Kinetic Energy: 35.181631088256836 kJ/mol
Temperature: 176.30740105120975 K
Total Energy: -2899506.5377083872 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1482 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899540.507344516 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.507344516 kJ/mol
Kinetic Energy: 33.86252969503403 kJ/mol
Temperature: 169.6969247552494 K
Total Energy: -2899506.644814821 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1484 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899538.2357139885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2357139885 kJ/mol
Kinetic Energy: 30.79028308391571 kJ/mol
Temperature: 154.30082745561464 K
Total Energy: -2899507.4454309046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1486 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899537.89290589 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.89290589 kJ/mol
Kinetic Energy: 30.332616060972214 kJ/mol
Temperature: 152.00729867749766 K
Total Energy: -2899507.560289829 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1488 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899538.979761627 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.979761627 kJ/mol
Kinetic Energy: 30.934242501854897 kJ/mol
Temperature: 155.02225821503657 K
Total Energy: -2899508.045519125 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1490 / 10000 Time: 0.74 ps
Potential Energy QM region: -2899539.144387766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.144387766 kJ/mol
Kinetic Energy: 31.254667580127716 kJ/mol
Temperature: 156.62801983081246 K
Total Energy: -2899507.8897201857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1492 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899537.578158623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.578158623 kJ/mol
Kinetic Energy: 29.57582537829876 kJ/mol
Temperature: 148.2147571075173 K
Total Energy: -2899508.002333245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1494 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899536.1266561127 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.1266561127 kJ/mol
Kinetic Energy: 28.42019099276513 kJ/mol
Temperature: 142.4234708943305 K
Total Energy: -2899507.70646512 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1496 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899537.1142933243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1142933243 kJ/mol
Kinetic Energy: 29.256532542407513 kJ/mol
Temperature: 146.61466955247934 K
Total Energy: -2899507.857760782 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1498 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899539.967232532 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.967232532 kJ/mol
Kinetic Energy: 32.64487525820732 kJ/mol
Temperature: 163.59483447419223 K
Total Energy: -2899507.3223572737 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1500 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899540.931724689 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.931724689 kJ/mol
Kinetic Energy: 35.16153210401535 kJ/mol
Temperature: 176.206678044181 K
Total Energy: -2899505.770192585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1502 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899537.731030093 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.731030093 kJ/mol
Kinetic Energy: 31.93876925110817 kJ/mol
Temperature: 160.05629145820762 K
Total Energy: -2899505.792260842 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1504 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899533.236105852 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.236105852 kJ/mol
Kinetic Energy: 27.23060092702508 kJ/mol
Temperature: 136.4620209467477 K
Total Energy: -2899506.005504925 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1506 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899531.125940785 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.125940785 kJ/mol
Kinetic Energy: 24.945233325473964 kJ/mol
Temperature: 125.00924829771024 K
Total Energy: -2899506.1807074593 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1508 / 10000 Time: 0.75 ps
Potential Energy QM region: -2899531.1342441365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1342441365 kJ/mol
Kinetic Energy: 24.458917185664177 kJ/mol
Temperature: 122.57214882145146 K
Total Energy: -2899506.675326951 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1510 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899530.785971857 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.785971857 kJ/mol
Kinetic Energy: 23.179024964571 kJ/mol
Temperature: 116.15816333679555 K
Total Energy: -2899507.6069468926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1512 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899528.790494883 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.790494883 kJ/mol
Kinetic Energy: 21.139517605304718 kJ/mol
Temperature: 105.93748195238194 K
Total Energy: -2899507.6509772777 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1514 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899526.6489280686 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6489280686 kJ/mol
Kinetic Energy: 19.098573975265026 kJ/mol
Temperature: 95.70960291511844 K
Total Energy: -2899507.5503540933 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1516 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899527.095185984 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.095185984 kJ/mol
Kinetic Energy: 20.162254869937897 kJ/mol
Temperature: 101.04007817412928 K
Total Energy: -2899506.932931114 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1518 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899530.6899470203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6899470203 kJ/mol
Kinetic Energy: 23.322023332118988 kJ/mol
Temperature: 116.8747779381398 K
Total Energy: -2899507.367923688 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1520 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899534.304481273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.304481273 kJ/mol
Kinetic Energy: 26.802173227071762 kJ/mol
Temperature: 134.31502059512587 K
Total Energy: -2899507.502308046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1522 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899535.3553586747 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3553586747 kJ/mol
Kinetic Energy: 27.610847875475883 kJ/mol
Temperature: 138.36757077958055 K
Total Energy: -2899507.744510799 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1524 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899534.572813905 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.572813905 kJ/mol
Kinetic Energy: 26.05477884411812 kJ/mol
Temperature: 130.56956715414506 K
Total Energy: -2899508.5180350607 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1526 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899534.858857525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.858857525 kJ/mol
Kinetic Energy: 25.810526251792908 kJ/mol
Temperature: 129.3455323831349 K
Total Energy: -2899509.0483312733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1528 / 10000 Time: 0.76 ps
Potential Energy QM region: -2899536.8264461593 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8264461593 kJ/mol
Kinetic Energy: 27.68475466966629 kJ/mol
Temperature: 138.73794345420296 K
Total Energy: -2899509.1416914896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1530 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899538.237754541 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.237754541 kJ/mol
Kinetic Energy: 29.9838525056839 kJ/mol
Temperature: 150.25952308801436 K
Total Energy: -2899508.2539020353 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1532 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899537.042917028 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.042917028 kJ/mol
Kinetic Energy: 28.64704331755638 kJ/mol
Temperature: 143.5603068672289 K
Total Energy: -2899508.3958737105 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1534 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899534.1594360294 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1594360294 kJ/mol
Kinetic Energy: 25.740109698846936 kJ/mol
Temperature: 128.99265052243476 K
Total Energy: -2899508.4193263305 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1536 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899532.5149977556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5149977556 kJ/mol
Kinetic Energy: 24.257483050227165 kJ/mol
Temperature: 121.56269224415959 K
Total Energy: -2899508.2575147054 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1538 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899534.147120718 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.147120718 kJ/mol
Kinetic Energy: 25.636184126138687 kJ/mol
Temperature: 128.47184329831873 K
Total Energy: -2899508.510936592 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1540 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899537.4153920677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4153920677 kJ/mol
Kinetic Energy: 28.017007380723953 kJ/mol
Temperature: 140.40297745537944 K
Total Energy: -2899509.398384687 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1542 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899539.130373463 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.130373463 kJ/mol
Kinetic Energy: 30.619655698537827 kJ/mol
Temperature: 153.4457542275238 K
Total Energy: -2899508.5107177645 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1544 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899538.3135068095 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.3135068095 kJ/mol
Kinetic Energy: 29.143839687108994 kJ/mol
Temperature: 146.0499264231776 K
Total Energy: -2899509.1696671224 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1546 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899537.3668566477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3668566477 kJ/mol
Kinetic Energy: 28.047885790467262 kJ/mol
Temperature: 140.55771991620455 K
Total Energy: -2899509.318970857 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1548 / 10000 Time: 0.77 ps
Potential Energy QM region: -2899537.742869016 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.742869016 kJ/mol
Kinetic Energy: 27.225380450487137 kJ/mol
Temperature: 136.43585932142838 K
Total Energy: -2899510.5174885653 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1550 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899538.2288874183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.2288874183 kJ/mol
Kinetic Energy: 27.36197292804718 kJ/mol
Temperature: 137.12037177798118 K
Total Energy: -2899510.8669144902 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.1964946585829719 kJ/mol
Step: 1552 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899536.324355144 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.324355144 kJ/mol
Kinetic Energy: 24.31619381904602 kJ/mol
Temperature: 121.8569123455018 K
Total Energy: -2899512.008161325 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1554 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899532.1529008644 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1529008644 kJ/mol
Kinetic Energy: 20.68599647283554 kJ/mol
Temperature: 103.66472967472727 K
Total Energy: -2899511.4669043915 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1556 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899528.682471354 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.682471354 kJ/mol
Kinetic Energy: 16.85605714470148 kJ/mol
Temperature: 84.47157039700063 K
Total Energy: -2899511.8264142093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1558 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899528.541222956 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.541222956 kJ/mol
Kinetic Energy: 17.286250114440918 kJ/mol
Temperature: 86.62741713005839 K
Total Energy: -2899511.2549728416 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1560 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899531.4406972574 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.4406972574 kJ/mol
Kinetic Energy: 20.56955337524414 kJ/mol
Temperature: 103.08119277573611 K
Total Energy: -2899510.871143882 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1562 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899534.1308754366 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.1308754366 kJ/mol
Kinetic Energy: 21.813867270946503 kJ/mol
Temperature: 109.31688288609078 K
Total Energy: -2899512.3170081656 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1564 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899535.4364463342 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.4364463342 kJ/mol
Kinetic Energy: 23.862762957811356 kJ/mol
Temperature: 119.5846124484291 K
Total Energy: -2899511.5736833764 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1566 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899536.7912811334 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.7912811334 kJ/mol
Kinetic Energy: 24.53685399889946 kJ/mol
Temperature: 122.96271732446533 K
Total Energy: -2899512.2544271345 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1568 / 10000 Time: 0.78 ps
Potential Energy QM region: -2899539.746948522 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.746948522 kJ/mol
Kinetic Energy: 27.417285233736038 kJ/mol
Temperature: 137.39756099748294 K
Total Energy: -2899512.3296632883 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1570 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899543.27148263 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.27148263 kJ/mol
Kinetic Energy: 30.760886162519455 kJ/mol
Temperature: 154.15350924864242 K
Total Energy: -2899512.5105964676 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1572 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899544.6658343184 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899544.6658343184 kJ/mol
Kinetic Energy: 32.93292561173439 kJ/mol
Temperature: 165.03835507375848 K
Total Energy: -2899511.7329087066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1574 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899543.2220367617 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899543.2220367617 kJ/mol
Kinetic Energy: 31.84543851017952 kJ/mol
Temperature: 159.5885786244838 K
Total Energy: -2899511.3765982515 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1576 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899540.5695284777 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.5695284777 kJ/mol
Kinetic Energy: 29.408204428851604 kJ/mol
Temperature: 147.37475017649618 K
Total Energy: -2899511.161324049 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1578 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899539.274489867 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.274489867 kJ/mol
Kinetic Energy: 28.22871970385313 kJ/mol
Temperature: 141.46394160930916 K
Total Energy: -2899511.045770163 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1580 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899540.018317218 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.018317218 kJ/mol
Kinetic Energy: 28.407998651266098 kJ/mol
Temperature: 142.36237082659827 K
Total Energy: -2899511.6103185667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1582 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899540.9246831117 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.9246831117 kJ/mol
Kinetic Energy: 29.157370388507843 kJ/mol
Temperature: 146.11773347828674 K
Total Energy: -2899511.767312723 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1584 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899540.35327708 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.35327708 kJ/mol
Kinetic Energy: 28.622619450092316 kJ/mol
Temperature: 143.43791036476412 K
Total Energy: -2899511.73065763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1586 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899538.714259513 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.714259513 kJ/mol
Kinetic Energy: 27.296457141637802 kJ/mol
Temperature: 136.792049364484 K
Total Energy: -2899511.4178023716 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1588 / 10000 Time: 0.79 ps
Potential Energy QM region: -2899538.1430123057 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.1430123057 kJ/mol
Kinetic Energy: 26.741719149053097 kJ/mol
Temperature: 134.01206416449082 K
Total Energy: -2899511.4012931567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1590 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899538.9845488267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.9845488267 kJ/mol
Kinetic Energy: 27.204320018645376 kJ/mol
Temperature: 136.330318165769 K
Total Energy: -2899511.780228808 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1592 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899539.7224634453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.7224634453 kJ/mol
Kinetic Energy: 28.472458869218826 kJ/mol
Temperature: 142.68540341908752 K
Total Energy: -2899511.250004576 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1594 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899538.743172729 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.743172729 kJ/mol
Kinetic Energy: 27.982512027025223 kJ/mol
Temperature: 140.2301092292387 K
Total Energy: -2899510.760660702 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1596 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899536.450489211 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.450489211 kJ/mol
Kinetic Energy: 25.82085420936346 kJ/mol
Temperature: 129.39728937395955 K
Total Energy: -2899510.6296350015 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1598 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899534.505340638 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.505340638 kJ/mol
Kinetic Energy: 24.628885239362717 kJ/mol
Temperature: 123.42391790896613 K
Total Energy: -2899509.8764553987 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1600 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899533.8078176477 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8078176477 kJ/mol
Kinetic Energy: 23.90723216533661 kJ/mol
Temperature: 119.80746312826018 K
Total Energy: -2899509.9005854824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1602 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899533.52405845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.52405845 kJ/mol
Kinetic Energy: 24.159506782889366 kJ/mol
Temperature: 121.0716990603674 K
Total Energy: -2899509.364551667 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1604 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899532.4670170113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4670170113 kJ/mol
Kinetic Energy: 22.70388773083687 kJ/mol
Temperature: 113.77708525055847 K
Total Energy: -2899509.7631292804 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1606 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899552.7813777146 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899552.7813777146 kJ/mol
Kinetic Energy: 67.16619974374771 kJ/mol
Temperature: 336.59320926877825 K
Total Energy: -2899485.615177971 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1608 / 10000 Time: 0.8 ps
Potential Energy QM region: -2899549.2265011193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899549.2265011193 kJ/mol
Kinetic Energy: 59.70067462325096 kJ/mol
Temperature: 299.180863940746 K
Total Energy: -2899489.525826496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1610 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899542.089162917 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899542.089162917 kJ/mol
Kinetic Energy: 53.26332667469978 kJ/mol
Temperature: 266.92107235734136 K
Total Energy: -2899488.825836242 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1612 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899536.296797086 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.296797086 kJ/mol
Kinetic Energy: 46.43808501958847 kJ/mol
Temperature: 232.71741037417672 K
Total Energy: -2899489.8587120664 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1614 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899532.549276468 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.549276468 kJ/mol
Kinetic Energy: 42.66072501242161 kJ/mol
Temperature: 213.78774437808644 K
Total Energy: -2899489.8885514555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1616 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899528.7806716803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7806716803 kJ/mol
Kinetic Energy: 38.87948051095009 kJ/mol
Temperature: 194.838611828739 K
Total Energy: -2899489.9011911694 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1618 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899524.6316177156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6316177156 kJ/mol
Kinetic Energy: 35.603158839046955 kJ/mol
Temperature: 178.4198233555177 K
Total Energy: -2899489.0284588765 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1620 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899521.4047625884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4047625884 kJ/mol
Kinetic Energy: 32.589114144444466 kJ/mol
Temperature: 163.31539612118956 K
Total Energy: -2899488.815648444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1622 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899521.4720360646 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.4720360646 kJ/mol
Kinetic Energy: 33.297648683190346 kJ/mol
Temperature: 166.86610935469284 K
Total Energy: -2899488.1743873814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1624 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899525.4479390066 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4479390066 kJ/mol
Kinetic Energy: 37.786814630031586 kJ/mol
Temperature: 189.36288271320137 K
Total Energy: -2899487.6611243766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1626 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899530.295877481 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.295877481 kJ/mol
Kinetic Energy: 42.39017413556576 kJ/mol
Temperature: 212.4319197481561 K
Total Energy: -2899487.9057033453 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1628 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899531.8661616077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.8661616077 kJ/mol
Kinetic Energy: 44.499651063233614 kJ/mol
Temperature: 223.00324299811058 K
Total Energy: -2899487.3665105444 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1630 / 10000 Time: 0.81 ps
Potential Energy QM region: -2899530.451435594 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.451435594 kJ/mol
Kinetic Energy: 43.14160040766001 kJ/mol
Temperature: 216.1975783892291 K
Total Energy: -2899487.309835186 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1632 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899529.4294825285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4294825285 kJ/mol
Kinetic Energy: 42.400908440351486 kJ/mol
Temperature: 212.48571308633637 K
Total Energy: -2899487.028574088 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1634 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899530.321081232 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.321081232 kJ/mol
Kinetic Energy: 43.52202928066254 kJ/mol
Temperature: 218.10403990932343 K
Total Energy: -2899486.799051951 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1636 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899530.8724082266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.8724082266 kJ/mol
Kinetic Energy: 44.46736925840378 kJ/mol
Temperature: 222.8414676359475 K
Total Energy: -2899486.405038968 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1638 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899529.274393277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.274393277 kJ/mol
Kinetic Energy: 43.85444435477257 kJ/mol
Temperature: 219.76988756827828 K
Total Energy: -2899485.419948922 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1640 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899526.1974254614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1974254614 kJ/mol
Kinetic Energy: 41.136688485741615 kJ/mol
Temperature: 206.15026678496397 K
Total Energy: -2899485.0607369756 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1642 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899524.3707850454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3707850454 kJ/mol
Kinetic Energy: 39.83307749032974 kJ/mol
Temperature: 199.61741826505656 K
Total Energy: -2899484.537707555 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1644 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899526.286320281 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.286320281 kJ/mol
Kinetic Energy: 41.15628466010094 kJ/mol
Temperature: 206.24847003663163 K
Total Energy: -2899485.130035621 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1646 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899530.6236300776 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6236300776 kJ/mol
Kinetic Energy: 45.013922929763794 kJ/mol
Temperature: 225.58043835310238 K
Total Energy: -2899485.609707148 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1648 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899533.189248113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.189248113 kJ/mol
Kinetic Energy: 48.19203940033913 kJ/mol
Temperature: 241.50708637460954 K
Total Energy: -2899484.9972087126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1650 / 10000 Time: 0.82 ps
Potential Energy QM region: -2899532.1886444287 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.1886444287 kJ/mol
Kinetic Energy: 45.98871064186096 kJ/mol
Temperature: 230.46543892812895 K
Total Energy: -2899486.199933787 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1652 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899530.7591886963 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7591886963 kJ/mol
Kinetic Energy: 44.480101734399796 kJ/mol
Temperature: 222.90527450567942 K
Total Energy: -2899486.279086962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.6759624380592264 kJ/mol
Step: 1654 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899531.5653055855 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.5653055855 kJ/mol
Kinetic Energy: 44.64276373386383 kJ/mol
Temperature: 223.72043041199183 K
Total Energy: -2899486.9225418516 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1656 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899532.876868219 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.876868219 kJ/mol
Kinetic Energy: 47.256976276636124 kJ/mol
Temperature: 236.8211595412192 K
Total Energy: -2899485.6198919425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1658 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899532.167562623 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.167562623 kJ/mol
Kinetic Energy: 45.80114275217056 kJ/mol
Temperature: 229.52547093548483 K
Total Energy: -2899486.366419871 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1660 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899528.7378204884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.7378204884 kJ/mol
Kinetic Energy: 42.842816442251205 kJ/mol
Temperature: 214.70026792386574 K
Total Energy: -2899485.895004046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1662 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899524.745423005 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.745423005 kJ/mol
Kinetic Energy: 39.21187028288841 kJ/mol
Temperature: 196.50433268970303 K
Total Energy: -2899485.533552722 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1664 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899523.869342044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.869342044 kJ/mol
Kinetic Energy: 38.62661600485444 kJ/mol
Temperature: 193.57141975978737 K
Total Energy: -2899485.242726039 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1666 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899526.1347480207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1347480207 kJ/mol
Kinetic Energy: 41.01923484355211 kJ/mol
Temperature: 205.56166569519408 K
Total Energy: -2899485.115513177 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1668 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899527.590840082 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.590840082 kJ/mol
Kinetic Energy: 41.81252160668373 kJ/mol
Temperature: 209.5371018296133 K
Total Energy: -2899485.7783184755 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1670 / 10000 Time: 0.83 ps
Potential Energy QM region: -2899526.5011815038 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.5011815038 kJ/mol
Kinetic Energy: 40.82636947929859 kJ/mol
Temperature: 204.5951502133214 K
Total Energy: -2899485.6748120245 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1672 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899525.4202017845 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4202017845 kJ/mol
Kinetic Energy: 40.612189039587975 kJ/mol
Temperature: 203.52181746798465 K
Total Energy: -2899484.808012745 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1674 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899526.7911019027 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.7911019027 kJ/mol
Kinetic Energy: 40.48168933391571 kJ/mol
Temperature: 202.86783801241856 K
Total Energy: -2899486.309412569 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.2726581379829014 kJ/mol
Step: 1676 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899529.381009157 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.381009157 kJ/mol
Kinetic Energy: 43.65861885622144 kJ/mol
Temperature: 218.78853782293825 K
Total Energy: -2899485.7223903006 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1678 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899530.4391796733 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4391796733 kJ/mol
Kinetic Energy: 44.17320400476456 kJ/mol
Temperature: 221.36730314315875 K
Total Energy: -2899486.2659756686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1680 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899529.4493745207 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.4493745207 kJ/mol
Kinetic Energy: 43.647923946380615 kJ/mol
Temperature: 218.73494190654137 K
Total Energy: -2899485.8014505743 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1682 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899527.3453266844 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.3453266844 kJ/mol
Kinetic Energy: 40.78800284862518 kJ/mol
Temperature: 204.40288167056536 K
Total Energy: -2899486.557323836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1684 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899526.387412912 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.387412912 kJ/mol
Kinetic Energy: 39.56617483496666 kJ/mol
Temperature: 198.27987614307008 K
Total Energy: -2899486.8212380772 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1686 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899527.508909988 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.508909988 kJ/mol
Kinetic Energy: 40.27750140428543 kJ/mol
Temperature: 201.84458121375474 K
Total Energy: -2899487.231408584 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1688 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899529.043250754 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.043250754 kJ/mol
Kinetic Energy: 41.55338196456432 kJ/mol
Temperature: 208.2384628695037 K
Total Energy: -2899487.4898687894 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1690 / 10000 Time: 0.84 ps
Potential Energy QM region: -2899529.118123201 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.118123201 kJ/mol
Kinetic Energy: 42.379589445888996 kJ/mol
Temperature: 212.37887618337191 K
Total Energy: -2899486.7385337553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1692 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899528.975074726 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.975074726 kJ/mol
Kinetic Energy: 41.4030025601387 kJ/mol
Temperature: 207.48485932282904 K
Total Energy: -2899487.572072166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1694 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899530.709451551 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.709451551 kJ/mol
Kinetic Energy: 43.35916905105114 kJ/mol
Temperature: 217.28789060273337 K
Total Energy: -2899487.3502825 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1696 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899533.6041556625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.6041556625 kJ/mol
Kinetic Energy: 45.836694061756134 kJ/mol
Temperature: 229.70363092418106 K
Total Energy: -2899487.7674616007 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1698 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899535.5236624717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5236624717 kJ/mol
Kinetic Energy: 48.14128342270851 kJ/mol
Temperature: 241.25273050118747 K
Total Energy: -2899487.382379049 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1700 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899535.359245474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.359245474 kJ/mol
Kinetic Energy: 47.38482004404068 kJ/mol
Temperature: 237.46182916552257 K
Total Energy: -2899487.97442543 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1702 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899533.020673878 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.020673878 kJ/mol
Kinetic Energy: 45.59127101302147 kJ/mol
Temperature: 228.4737305886359 K
Total Energy: -2899487.429402865 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1704 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899529.73852548 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.73852548 kJ/mol
Kinetic Energy: 42.63429045677185 kJ/mol
Temperature: 213.65527161714874 K
Total Energy: -2899487.1042350233 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1706 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899527.96827932 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.96827932 kJ/mol
Kinetic Energy: 40.99534863233566 kJ/mol
Temperature: 205.44196357535867 K
Total Energy: -2899486.9729306875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1708 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899527.0409912197 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0409912197 kJ/mol
Kinetic Energy: 40.50433522462845 kJ/mol
Temperature: 202.98132445442113 K
Total Energy: -2899486.536655995 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1710 / 10000 Time: 0.85 ps
Potential Energy QM region: -2899524.5807901174 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.5807901174 kJ/mol
Kinetic Energy: 39.07636123895645 kJ/mol
Temperature: 195.82524969623282 K
Total Energy: -2899485.5044288784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1712 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899521.0804722994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0804722994 kJ/mol
Kinetic Energy: 35.43409942090511 kJ/mol
Temperature: 177.572607757098 K
Total Energy: -2899485.6463728785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1714 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899519.9403290367 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9403290367 kJ/mol
Kinetic Energy: 34.80936789512634 kJ/mol
Temperature: 174.441860595646 K
Total Energy: -2899485.1309611415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1716 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899522.1606772537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1606772537 kJ/mol
Kinetic Energy: 37.81110796332359 kJ/mol
Temperature: 189.48462506348753 K
Total Energy: -2899484.3495692904 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1718 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899525.860882598 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.860882598 kJ/mol
Kinetic Energy: 41.504418939352036 kJ/mol
Temperature: 207.9930921048246 K
Total Energy: -2899484.3564636586 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1720 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899529.00309775 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.00309775 kJ/mol
Kinetic Energy: 44.879127487540245 kJ/mol
Temperature: 224.90493146621688 K
Total Energy: -2899484.1239702622 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1722 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899530.7736360948 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.7736360948 kJ/mol
Kinetic Energy: 45.56983494758606 kJ/mol
Temperature: 228.36630700227062 K
Total Energy: -2899485.203801147 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1724 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899532.116575745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.116575745 kJ/mol
Kinetic Energy: 47.33507812023163 kJ/mol
Temperature: 237.21255506881963 K
Total Energy: -2899484.7814976247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1726 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899534.5442600762 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5442600762 kJ/mol
Kinetic Energy: 49.6441111266613 kJ/mol
Temperature: 248.78392330026475 K
Total Energy: -2899484.9001489496 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1728 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899537.6681758985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6681758985 kJ/mol
Kinetic Energy: 52.767788738012314 kJ/mol
Temperature: 264.43775924657405 K
Total Energy: -2899484.9003871605 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.613297699254889 kJ/mol
Step: 1730 / 10000 Time: 0.86 ps
Potential Energy QM region: -2899538.8124561273 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.8124561273 kJ/mol
Kinetic Energy: 53.19571924209595 kJ/mol
Temperature: 266.5822679766057 K
Total Energy: -2899485.616736885 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1732 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899535.947353681 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.947353681 kJ/mol
Kinetic Energy: 49.31981638073921 kJ/mol
Temperature: 247.1587694327634 K
Total Energy: -2899486.6275373003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1734 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899531.988026355 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.988026355 kJ/mol
Kinetic Energy: 45.633335649967194 kJ/mol
Temperature: 228.68453112819756 K
Total Energy: -2899486.354690705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1736 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899529.9518700987 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.9518700987 kJ/mol
Kinetic Energy: 44.21634221076965 kJ/mol
Temperature: 221.58348371101505 K
Total Energy: -2899485.735527888 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1738 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899529.6488550436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6488550436 kJ/mol
Kinetic Energy: 44.36429360508919 kJ/mol
Temperature: 222.3249196537928 K
Total Energy: -2899485.2845614385 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1740 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899529.341992699 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.341992699 kJ/mol
Kinetic Energy: 44.423911303281784 kJ/mol
Temperature: 222.6236846939532 K
Total Energy: -2899484.918081396 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1742 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899528.194816608 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.194816608 kJ/mol
Kinetic Energy: 43.83610841631889 kJ/mol
Temperature: 219.6779997974557 K
Total Energy: -2899484.3587081917 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1744 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899526.448918919 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.448918919 kJ/mol
Kinetic Energy: 42.1627414226532 kJ/mol
Temperature: 211.29217524833322 K
Total Energy: -2899484.2861774964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1746 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899525.9073530324 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.9073530324 kJ/mol
Kinetic Energy: 42.09629975259304 kJ/mol
Temperature: 210.9592129095371 K
Total Energy: -2899483.81105328 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1748 / 10000 Time: 0.87 ps
Potential Energy QM region: -2899527.6186821344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6186821344 kJ/mol
Kinetic Energy: 43.33343726396561 kJ/mol
Temperature: 217.1589396597236 K
Total Energy: -2899484.2852448705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1750 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899529.212614717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.212614717 kJ/mol
Kinetic Energy: 44.89282184839249 kJ/mol
Temperature: 224.9735586758212 K
Total Energy: -2899484.3197928686 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1752 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899528.435274019 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.435274019 kJ/mol
Kinetic Energy: 43.21284878253937 kJ/mol
Temperature: 216.5546287992169 K
Total Energy: -2899485.2224252364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1754 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899526.3379682368 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3379682368 kJ/mol
Kinetic Energy: 40.59416353702545 kJ/mol
Temperature: 203.43148539948368 K
Total Energy: -2899485.7438046997 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1756 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899525.3982654954 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.3982654954 kJ/mol
Kinetic Energy: 39.38540291786194 kJ/mol
Temperature: 197.37396513491288 K
Total Energy: -2899486.0128625776 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1758 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899525.555782762 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.555782762 kJ/mol
Kinetic Energy: 39.29964992403984 kJ/mol
Temperature: 196.9442270299567 K
Total Energy: -2899486.256132838 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1760 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899525.99754662 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.99754662 kJ/mol
Kinetic Energy: 39.44483858346939 kJ/mol
Temperature: 197.6718179464187 K
Total Energy: -2899486.5527080367 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1762 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899526.3928804803 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3928804803 kJ/mol
Kinetic Energy: 39.914141073822975 kJ/mol
Temperature: 200.02365610234546 K
Total Energy: -2899486.4787394064 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1764 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899526.1213750285 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1213750285 kJ/mol
Kinetic Energy: 39.114272341132164 kJ/mol
Temperature: 196.01523542710527 K
Total Energy: -2899487.0071026874 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1766 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899525.904148365 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.904148365 kJ/mol
Kinetic Energy: 39.459333807229996 kJ/mol
Temperature: 197.74445855885867 K
Total Energy: -2899486.4448145577 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1768 / 10000 Time: 0.88 ps
Potential Energy QM region: -2899527.0632929616 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0632929616 kJ/mol
Kinetic Energy: 39.53286598622799 kJ/mol
Temperature: 198.11295390633833 K
Total Energy: -2899487.5304269753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.3775278607680022 kJ/mol
Step: 1770 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899529.3178805704 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.3178805704 kJ/mol
Kinetic Energy: 42.84364776313305 kJ/mol
Temperature: 214.7044339622097 K
Total Energy: -2899486.4742328073 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1772 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899529.752319425 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.752319425 kJ/mol
Kinetic Energy: 42.89410703629255 kJ/mol
Temperature: 214.95730294623627 K
Total Energy: -2899486.8582123886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1774 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899528.2191921193 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.2191921193 kJ/mol
Kinetic Energy: 40.47111327946186 kJ/mol
Temperature: 202.81483772174255 K
Total Energy: -2899487.74807884 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1776 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899526.9993702797 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9993702797 kJ/mol
Kinetic Energy: 39.40548813343048 kJ/mol
Temperature: 197.47461914232827 K
Total Energy: -2899487.5938821463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1778 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899526.8942405395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.8942405395 kJ/mol
Kinetic Energy: 39.27547638118267 kJ/mol
Temperature: 196.82308499124179 K
Total Energy: -2899487.6187641583 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1780 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899527.0657108393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0657108393 kJ/mol
Kinetic Energy: 39.240762919187546 kJ/mol
Temperature: 196.64912374849845 K
Total Energy: -2899487.82494792 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1782 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899527.1601668024 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1601668024 kJ/mol
Kinetic Energy: 39.976938396692276 kJ/mol
Temperature: 200.33835534867333 K
Total Energy: -2899487.1832284057 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1784 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899527.1232351833 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1232351833 kJ/mol
Kinetic Energy: 40.47549349069595 kJ/mol
Temperature: 202.83678848510542 K
Total Energy: -2899486.6477416926 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1786 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899527.711750596 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.711750596 kJ/mol
Kinetic Energy: 40.19233267009258 kJ/mol
Temperature: 201.41777103719716 K
Total Energy: -2899487.5194179257 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1788 / 10000 Time: 0.89 ps
Potential Energy QM region: -2899529.607534501 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.607534501 kJ/mol
Kinetic Energy: 42.41886894404888 kJ/mol
Temperature: 212.57571942289633 K
Total Energy: -2899487.1886655567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1790 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899532.3473732267 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.3473732267 kJ/mol
Kinetic Energy: 43.54051733016968 kJ/mol
Temperature: 218.19668996158887 K
Total Energy: -2899488.8068558965 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1792 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899533.5529653113 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5529653113 kJ/mol
Kinetic Energy: 45.41758233308792 kJ/mol
Temperature: 227.603316147808 K
Total Energy: -2899488.1353829782 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1794 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899532.5254384424 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.5254384424 kJ/mol
Kinetic Energy: 44.3141228556633 kJ/mol
Temperature: 222.07349656263818 K
Total Energy: -2899488.2113155867 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1796 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899530.775903746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.775903746 kJ/mol
Kinetic Energy: 42.22228282690048 kJ/mol
Temperature: 211.5905579529737 K
Total Energy: -2899488.553620919 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1798 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899529.2876158077 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.2876158077 kJ/mol
Kinetic Energy: 40.70104318857193 kJ/mol
Temperature: 203.96709654105203 K
Total Energy: -2899488.586572619 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1800 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899527.26155081 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.26155081 kJ/mol
Kinetic Energy: 38.546468913555145 kJ/mol
Temperature: 193.16977478393775 K
Total Energy: -2899488.7150818966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1802 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899524.755800621 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.755800621 kJ/mol
Kinetic Energy: 36.15433728694916 kJ/mol
Temperature: 181.18197043793404 K
Total Energy: -2899488.601463334 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1804 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899522.740384887 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.740384887 kJ/mol
Kinetic Energy: 34.61776927113533 kJ/mol
Temperature: 173.48169319021497 K
Total Energy: -2899488.122615616 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1806 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899521.6374059482 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.6374059482 kJ/mol
Kinetic Energy: 33.639296770095825 kJ/mol
Temperature: 168.57822685502467 K
Total Energy: -2899487.998109178 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1808 / 10000 Time: 0.9 ps
Potential Energy QM region: -2899522.4573748657 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.4573748657 kJ/mol
Kinetic Energy: 34.52272990345955 kJ/mol
Temperature: 173.00541783304257 K
Total Energy: -2899487.934644962 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1810 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899525.848023793 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.848023793 kJ/mol
Kinetic Energy: 38.23214562237263 kJ/mol
Temperature: 191.59459134746686 K
Total Energy: -2899487.615878171 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1812 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899529.91014315 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.91014315 kJ/mol
Kinetic Energy: 42.01889526844025 kJ/mol
Temperature: 210.5713120928736 K
Total Energy: -2899487.8912478816 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1814 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899532.491472888 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.491472888 kJ/mol
Kinetic Energy: 45.06961338222027 kJ/mol
Temperature: 225.85952259769968 K
Total Energy: -2899487.4218595056 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1816 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899534.7028999045 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.7028999045 kJ/mol
Kinetic Energy: 47.67783808708191 kJ/mol
Temperature: 238.93024458663004 K
Total Energy: -2899487.0250618174 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1818 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899537.4769691266 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4769691266 kJ/mol
Kinetic Energy: 50.54933266341686 kJ/mol
Temperature: 253.32030355280585 K
Total Energy: -2899486.927636463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1820 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899539.3547224673 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.3547224673 kJ/mol
Kinetic Energy: 52.498661786317825 kJ/mol
Temperature: 263.0890704013338 K
Total Energy: -2899486.856060681 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1822 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899539.2039818713 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.2039818713 kJ/mol
Kinetic Energy: 52.924594819545746 kJ/mol
Temperature: 265.22356910953437 K
Total Energy: -2899486.2793870517 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1824 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899537.6867992943 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.6867992943 kJ/mol
Kinetic Energy: 50.22371733188629 kJ/mol
Temperature: 251.6885317710892 K
Total Energy: -2899487.4630819624 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1826 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899535.3434189474 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3434189474 kJ/mol
Kinetic Energy: 47.52900195121765 kJ/mol
Temperature: 238.18437489596948 K
Total Energy: -2899487.814416996 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1828 / 10000 Time: 0.91 ps
Potential Energy QM region: -2899533.1638525478 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1638525478 kJ/mol
Kinetic Energy: 45.16282695531845 kJ/mol
Temperature: 226.32664826263576 K
Total Energy: -2899488.0010255924 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1830 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899531.9220410297 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9220410297 kJ/mol
Kinetic Energy: 43.144919008016586 kJ/mol
Temperature: 216.21420905090957 K
Total Energy: -2899488.7771220217 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1832 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899530.6477606553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6477606553 kJ/mol
Kinetic Energy: 42.48464870452881 kJ/mol
Temperature: 212.90536470235747 K
Total Energy: -2899488.1631119507 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1834 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899528.8052534554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.8052534554 kJ/mol
Kinetic Energy: 40.51290190219879 kJ/mol
Temperature: 203.024255058016 K
Total Energy: -2899488.292351553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1836 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899528.310946058 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.310946058 kJ/mol
Kinetic Energy: 41.241214483976364 kJ/mol
Temperature: 206.67408295041753 K
Total Energy: -2899487.069731574 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1838 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899530.1053703176 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1053703176 kJ/mol
Kinetic Energy: 42.3812081515789 kJ/mol
Temperature: 212.38698808109885 K
Total Energy: -2899487.724162166 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1840 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899532.0676488783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.0676488783 kJ/mol
Kinetic Energy: 44.42189699411392 kJ/mol
Temperature: 222.61359028947808 K
Total Energy: -2899487.645751884 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1842 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899533.1301700007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.1301700007 kJ/mol
Kinetic Energy: 44.66017147898674 kJ/mol
Temperature: 223.807666682905 K
Total Energy: -2899488.4699985217 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1844 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899533.5230817473 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.5230817473 kJ/mol
Kinetic Energy: 44.86103734374046 kJ/mol
Temperature: 224.81427545797266 K
Total Energy: -2899488.6620444036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1846 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899533.835431118 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.835431118 kJ/mol
Kinetic Energy: 46.1656858921051 kJ/mol
Temperature: 231.35232351692636 K
Total Energy: -2899487.669745226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1848 / 10000 Time: 0.92 ps
Potential Energy QM region: -2899534.0451158774 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0451158774 kJ/mol
Kinetic Energy: 46.89114832878113 kJ/mol
Temperature: 234.9878683400122 K
Total Energy: -2899487.1539675486 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1850 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899534.211975226 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.211975226 kJ/mol
Kinetic Energy: 47.12990486621857 kJ/mol
Temperature: 236.18436046665587 K
Total Energy: -2899487.08207036 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 1.0815747870650323 kJ/mol
Step: 1852 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899533.9588750317 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.9588750317 kJ/mol
Kinetic Energy: 47.38414719700813 kJ/mol
Temperature: 237.4584572948064 K
Total Energy: -2899486.5747278347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1854 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899532.443899586 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.443899586 kJ/mol
Kinetic Energy: 44.979180455207825 kJ/mol
Temperature: 225.4063317183166 K
Total Energy: -2899487.4647191307 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1856 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899530.683375247 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.683375247 kJ/mol
Kinetic Energy: 42.38286545872688 kJ/mol
Temperature: 212.39529342417038 K
Total Energy: -2899488.300509788 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1858 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899530.5129092755 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5129092755 kJ/mol
Kinetic Energy: 41.84720920026302 kJ/mol
Temperature: 209.7109334367194 K
Total Energy: -2899488.665700075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1860 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899531.435335218 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.435335218 kJ/mol
Kinetic Energy: 41.62945160269737 kJ/mol
Temperature: 208.6196743080666 K
Total Energy: -2899489.8058836153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1862 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899531.9666812387 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9666812387 kJ/mol
Kinetic Energy: 41.37543758749962 kJ/mol
Temperature: 207.3467216488294 K
Total Energy: -2899490.591243651 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1864 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899532.2511712243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2511712243 kJ/mol
Kinetic Energy: 42.12332421541214 kJ/mol
Temperature: 211.09464190066282 K
Total Energy: -2899490.127847009 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1866 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899532.778598647 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.778598647 kJ/mol
Kinetic Energy: 42.47634392976761 kJ/mol
Temperature: 212.8637465849146 K
Total Energy: -2899490.3022547173 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1868 / 10000 Time: 0.93 ps
Potential Energy QM region: -2899533.591542674 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.591542674 kJ/mol
Kinetic Energy: 44.502222418785095 kJ/mol
Temperature: 223.01612895593678 K
Total Energy: -2899489.0893202554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1870 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899534.851114384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.851114384 kJ/mol
Kinetic Energy: 45.69410648941994 kJ/mol
Temperature: 228.98907496065192 K
Total Energy: -2899489.1570078945 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1872 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899536.175876906 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.175876906 kJ/mol
Kinetic Energy: 47.8656447827816 kJ/mol
Temperature: 239.8714093193215 K
Total Energy: -2899488.3102321234 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1874 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899536.633999391 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.633999391 kJ/mol
Kinetic Energy: 48.03662097454071 kJ/mol
Temperature: 240.72823053761752 K
Total Energy: -2899488.5973784165 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1876 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899536.041987783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.041987783 kJ/mol
Kinetic Energy: 47.263608410954475 kJ/mol
Temperature: 236.85439547511203 K
Total Energy: -2899488.778379372 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1878 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899535.60655948 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.60655948 kJ/mol
Kinetic Energy: 47.23492470383644 kJ/mol
Temperature: 236.71065143317696 K
Total Energy: -2899488.3716347762 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1880 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899535.3771207766 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3771207766 kJ/mol
Kinetic Energy: 46.50053667277098 kJ/mol
Temperature: 233.0303773493672 K
Total Energy: -2899488.876584104 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1882 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899534.4281252557 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4281252557 kJ/mol
Kinetic Energy: 45.110123973339796 kJ/mol
Temperature: 226.0625352726213 K
Total Energy: -2899489.3180012824 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1884 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899532.8061926668 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.8061926668 kJ/mol
Kinetic Energy: 43.145969316363335 kJ/mol
Temperature: 216.2194725116756 K
Total Energy: -2899489.6602233504 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1886 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899531.2922206395 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2922206395 kJ/mol
Kinetic Energy: 41.34433929622173 kJ/mol
Temperature: 207.1908772850879 K
Total Energy: -2899489.9478813433 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1888 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899530.406960899 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.406960899 kJ/mol
Kinetic Energy: 40.6632112711668 kJ/mol
Temperature: 203.77750763263134 K
Total Energy: -2899489.743749628 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1890 / 10000 Time: 0.94 ps
Potential Energy QM region: -2899529.968433137 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.968433137 kJ/mol
Kinetic Energy: 40.28487887978554 kJ/mol
Temperature: 201.88155231178257 K
Total Energy: -2899489.6835542573 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1892 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899529.6825111653 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.6825111653 kJ/mol
Kinetic Energy: 40.20709240436554 kJ/mol
Temperature: 201.4917372038977 K
Total Energy: -2899489.475418761 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1894 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899529.5754386997 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.5754386997 kJ/mol
Kinetic Energy: 40.42027550935745 kJ/mol
Temperature: 202.56007195776013 K
Total Energy: -2899489.1551631903 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1896 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899529.52847677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.52847677 kJ/mol
Kinetic Energy: 40.56253480911255 kJ/mol
Temperature: 203.27298283310492 K
Total Energy: -2899488.965941961 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1898 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899529.8067923235 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.8067923235 kJ/mol
Kinetic Energy: 40.657491475343704 kJ/mol
Temperature: 203.7488437445477 K
Total Energy: -2899489.149300848 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1900 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899530.525372385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.525372385 kJ/mol
Kinetic Energy: 40.5889702886343 kJ/mol
Temperature: 203.40546022388676 K
Total Energy: -2899489.9364020964 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1902 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899531.6396068386 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.6396068386 kJ/mol
Kinetic Energy: 41.95486070215702 kJ/mol
Temperature: 210.25041258908095 K
Total Energy: -2899489.6847461364 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1904 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899532.910991934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.910991934 kJ/mol
Kinetic Energy: 43.12455105781555 kJ/mol
Temperature: 216.11213816182325 K
Total Energy: -2899489.7864408763 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1906 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899534.407806489 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.407806489 kJ/mol
Kinetic Energy: 45.493199210613966 kJ/mol
Temperature: 227.9822586453511 K
Total Energy: -2899488.9146072785 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1908 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899536.227912879 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.227912879 kJ/mol
Kinetic Energy: 46.66708806715906 kJ/mol
Temperature: 233.86502436764655 K
Total Energy: -2899489.560824812 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1910 / 10000 Time: 0.95 ps
Potential Energy QM region: -2899537.917630967 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.917630967 kJ/mol
Kinetic Energy: 47.86106777191162 kJ/mol
Temperature: 239.84847232447194 K
Total Energy: -2899490.0565631953 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1912 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899539.183628926 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.183628926 kJ/mol
Kinetic Energy: 48.959201633930206 kJ/mol
Temperature: 245.35160339685277 K
Total Energy: -2899490.224427292 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1914 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899539.976367004 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899539.976367004 kJ/mol
Kinetic Energy: 49.02703940868378 kJ/mol
Temperature: 245.691562102289 K
Total Energy: -2899490.9493275955 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1916 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899540.524068221 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.524068221 kJ/mol
Kinetic Energy: 49.63945433497429 kJ/mol
Temperature: 248.76058649596723 K
Total Energy: -2899490.884613886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1918 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899540.2395735886 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899540.2395735886 kJ/mol
Kinetic Energy: 51.03057888150215 kJ/mol
Temperature: 255.73199588632767 K
Total Energy: -2899489.208994707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1920 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899538.7469605585 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.7469605585 kJ/mol
Kinetic Energy: 49.952457666397095 kJ/mol
Temperature: 250.32915515456887 K
Total Energy: -2899488.794502892 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1922 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899536.208858272 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.208858272 kJ/mol
Kinetic Energy: 47.13556396961212 kJ/mol
Temperature: 236.2127202038464 K
Total Energy: -2899489.0732943024 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1924 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899533.3308895156 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.3308895156 kJ/mol
Kinetic Energy: 44.2737981826067 kJ/mol
Temperature: 221.87141558785297 K
Total Energy: -2899489.057091333 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1926 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899531.414058069 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.414058069 kJ/mol
Kinetic Energy: 42.40705963969231 kJ/mol
Temperature: 212.51653888763045 K
Total Energy: -2899489.006998429 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1928 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899530.4628718523 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4628718523 kJ/mol
Kinetic Energy: 40.83989921212196 kJ/mol
Temperature: 204.66295241456166 K
Total Energy: -2899489.62297264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1930 / 10000 Time: 0.96 ps
Potential Energy QM region: -2899529.544271251 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.544271251 kJ/mol
Kinetic Energy: 39.61558249592781 kJ/mol
Temperature: 198.52747513227635 K
Total Energy: -2899489.9286887553 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1932 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899528.4867774337 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4867774337 kJ/mol
Kinetic Energy: 38.774846613407135 kJ/mol
Temperature: 194.3142549422894 K
Total Energy: -2899489.7119308203 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1934 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899528.968803112 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.968803112 kJ/mol
Kinetic Energy: 39.05781310796738 kJ/mol
Temperature: 195.73229855474546 K
Total Energy: -2899489.910990004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1936 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899531.1529840394 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1529840394 kJ/mol
Kinetic Energy: 41.140878677368164 kJ/mol
Temperature: 206.17126529392252 K
Total Energy: -2899490.012105362 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1938 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899533.898805203 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.898805203 kJ/mol
Kinetic Energy: 45.04866151511669 kJ/mol
Temperature: 225.75452549773763 K
Total Energy: -2899488.850143688 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1940 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899536.079788528 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.079788528 kJ/mol
Kinetic Energy: 49.15462885797024 kJ/mol
Temperature: 246.33095724996764 K
Total Energy: -2899486.92515967 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1942 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899537.0704929945 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0704929945 kJ/mol
Kinetic Energy: 50.0894270837307 kJ/mol
Temperature: 251.0155565875498 K
Total Energy: -2899486.981065911 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1944 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899537.246462579 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.246462579 kJ/mol
Kinetic Energy: 50.523416459560394 kJ/mol
Temperature: 253.19042843315648 K
Total Energy: -2899486.7230461193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1946 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899537.4830666375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.4830666375 kJ/mol
Kinetic Energy: 50.389879643917084 kJ/mol
Temperature: 252.5212289622262 K
Total Energy: -2899487.0931869936 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1948 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899537.882969962 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.882969962 kJ/mol
Kinetic Energy: 50.98557032644749 kJ/mol
Temperature: 255.50644234826538 K
Total Energy: -2899486.8973996355 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1950 / 10000 Time: 0.97 ps
Potential Energy QM region: -2899537.902345692 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.902345692 kJ/mol
Kinetic Energy: 50.76920711994171 kJ/mol
Temperature: 254.42217099863848 K
Total Energy: -2899487.133138572 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1952 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899537.2173243044 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.2173243044 kJ/mol
Kinetic Energy: 49.13205348327756 kJ/mol
Temperature: 246.2178241882901 K
Total Energy: -2899488.085270821 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1954 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899536.2966283765 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2966283765 kJ/mol
Kinetic Energy: 48.0205313116312 kJ/mol
Temperature: 240.6475996355354 K
Total Energy: -2899488.276097065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1956 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899536.0379186687 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.0379186687 kJ/mol
Kinetic Energy: 47.68856615945697 kJ/mol
Temperature: 238.98400669203076 K
Total Energy: -2899488.3493525092 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1958 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899536.747478667 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.747478667 kJ/mol
Kinetic Energy: 47.74548752605915 kJ/mol
Temperature: 239.26925947592636 K
Total Energy: -2899489.001991141 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1960 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899537.309596605 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.309596605 kJ/mol
Kinetic Energy: 48.48907922208309 kJ/mol
Temperature: 242.9956563288853 K
Total Energy: -2899488.820517383 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1962 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899536.8893308262 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.8893308262 kJ/mol
Kinetic Energy: 48.077955931425095 kJ/mol
Temperature: 240.9353743963706 K
Total Energy: -2899488.811374895 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1964 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899535.605302913 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.605302913 kJ/mol
Kinetic Energy: 46.314832493662834 kJ/mol
Temperature: 232.09974905925836 K
Total Energy: -2899489.2904704195 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1966 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899535.0409033783 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0409033783 kJ/mol
Kinetic Energy: 45.76817335188389 kJ/mol
Temperature: 229.36024979311713 K
Total Energy: -2899489.2727300264 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1968 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899535.8421016103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.8421016103 kJ/mol
Kinetic Energy: 46.30265957862139 kJ/mol
Temperature: 232.03874634426793 K
Total Energy: -2899489.5394420316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1970 / 10000 Time: 0.98 ps
Potential Energy QM region: -2899537.0542071494 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.0542071494 kJ/mol
Kinetic Energy: 47.819603741168976 kJ/mol
Temperature: 239.64068163168105 K
Total Energy: -2899489.2346034083 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1972 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899537.00712554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.00712554 kJ/mol
Kinetic Energy: 47.681906938552856 kJ/mol
Temperature: 238.95063501782712 K
Total Energy: -2899489.3252186016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1974 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899535.9476551614 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.9476551614 kJ/mol
Kinetic Energy: 46.8407376408577 kJ/mol
Temperature: 234.73524283351742 K
Total Energy: -2899489.1069175205 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1976 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899535.3309536446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.3309536446 kJ/mol
Kinetic Energy: 45.72786718606949 kJ/mol
Temperature: 229.15826156456544 K
Total Energy: -2899489.6030864585 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1978 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899535.0235498757 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.0235498757 kJ/mol
Kinetic Energy: 46.053315222263336 kJ/mol
Temperature: 230.7891949711098 K
Total Energy: -2899488.9702346534 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1980 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899533.813759255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.813759255 kJ/mol
Kinetic Energy: 43.66499474644661 kJ/mol
Temperature: 218.82048962847472 K
Total Energy: -2899490.148764509 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
############# QM calculation ############
Delta E 0.2158521910719301 kJ/mol
Step: 1982 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899531.2833286896 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.2833286896 kJ/mol
Kinetic Energy: 41.33153906464577 kJ/mol
Temperature: 207.12673086855733 K
Total Energy: -2899489.951789625 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1984 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899552.2919715396 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899552.2919715396 kJ/mol
Kinetic Energy: 61.711885306984186 kJ/mol
Temperature: 309.2597408332329 K
Total Energy: -2899490.5800862326 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1986 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899545.317152904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899545.317152904 kJ/mol
Kinetic Energy: 55.27752038091421 kJ/mol
Temperature: 277.0148982139516 K
Total Energy: -2899490.039632523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1988 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899535.5095958854 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.5095958854 kJ/mol
Kinetic Energy: 46.36507885158062 kJ/mol
Temperature: 232.35155105088717 K
Total Energy: -2899489.144517034 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1990 / 10000 Time: 0.99 ps
Potential Energy QM region: -2899529.402673743 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.402673743 kJ/mol
Kinetic Energy: 41.19099531322718 kJ/mol
Temperature: 206.4224172031551 K
Total Energy: -2899488.21167843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1992 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899527.931713321 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.931713321 kJ/mol
Kinetic Energy: 39.91630148887634 kJ/mol
Temperature: 200.03448269427622 K
Total Energy: -2899488.015411832 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1994 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899526.582894542 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.582894542 kJ/mol
Kinetic Energy: 39.07855772972107 kJ/mol
Temperature: 195.8362570761116 K
Total Energy: -2899487.504336812 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1996 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899520.0789464363 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0789464363 kJ/mol
Kinetic Energy: 32.81800337135792 kJ/mol
Temperature: 164.46243971972248 K
Total Energy: -2899487.260943065 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 1998 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899510.3542053537 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.3542053537 kJ/mol
Kinetic Energy: 22.80157363601029 kJ/mol
Temperature: 114.26662332846212 K
Total Energy: -2899487.5526317176 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2000 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899506.829907519 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899506.829907519 kJ/mol
Kinetic Energy: 19.705955093726516 kJ/mol
Temperature: 98.75340114536212 K
Total Energy: -2899487.123952425 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2002 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899512.889306464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.889306464 kJ/mol
Kinetic Energy: 26.46656734496355 kJ/mol
Temperature: 132.63318268648646 K
Total Energy: -2899486.4227391193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 3
Step: 2004 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899520.0356673566 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.0356673566 kJ/mol
Kinetic Energy: 33.22248274087906 kJ/mol
Temperature: 166.4894266504935 K
Total Energy: -2899486.8131846157 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2006 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899521.331695817 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.331695817 kJ/mol
Kinetic Energy: 33.42954774200916 kJ/mol
Temperature: 167.5271014560286 K
Total Energy: -2899487.902148075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2008 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899519.8456265423 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.8456265423 kJ/mol
Kinetic Energy: 31.589321985840797 kJ/mol
Temperature: 158.30508956000148 K
Total Energy: -2899488.2563045565 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2010 / 10000 Time: 1.0 ps
Potential Energy QM region: -2899521.0843358384 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.0843358384 kJ/mol
Kinetic Energy: 32.628536611795425 kJ/mol
Temperature: 163.51295582910186 K
Total Energy: -2899488.4557992266 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2012 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899527.0548199643 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.0548199643 kJ/mol
Kinetic Energy: 38.79106709361076 kJ/mol
Temperature: 194.39554141537334 K
Total Energy: -2899488.2637528707 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2014 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899534.9983485434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.9983485434 kJ/mol
Kinetic Energy: 46.23176894336939 kJ/mol
Temperature: 231.68348869209157 K
Total Energy: -2899488.7665796 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2016 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899538.90345525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.90345525 kJ/mol
Kinetic Energy: 50.510372683405876 kJ/mol
Temperature: 253.1250615299584 K
Total Energy: -2899488.3930825666 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2018 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899535.80434227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899535.80434227 kJ/mol
Kinetic Energy: 47.22373900562525 kJ/mol
Temperature: 236.65459600539958 K
Total Energy: -2899488.5806032643 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2020 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899530.6238102275 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.6238102275 kJ/mol
Kinetic Energy: 42.264575228095055 kJ/mol
Temperature: 211.80249989847715 K
Total Energy: -2899488.3592349994 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2022 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899530.0617624763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.0617624763 kJ/mol
Kinetic Energy: 41.69147652387619 kJ/mol
Temperature: 208.93050278062975 K
Total Energy: -2899488.3702859525 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2024 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899532.781764464 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.781764464 kJ/mol
Kinetic Energy: 43.73112542927265 kJ/mol
Temperature: 219.15189350197772 K
Total Energy: -2899489.0506390347 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2026 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899531.287655982 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.287655982 kJ/mol
Kinetic Energy: 42.75630161166191 kJ/mol
Temperature: 214.26671198965334 K
Total Energy: -2899488.5313543705 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2028 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899524.3433403717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.3433403717 kJ/mol
Kinetic Energy: 36.441112011671066 kJ/mol
Temperature: 182.61909841747712 K
Total Energy: -2899487.90222836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2030 / 10000 Time: 1.01 ps
Potential Energy QM region: -2899517.541065479 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.541065479 kJ/mol
Kinetic Energy: 30.14111963286996 kJ/mol
Temperature: 151.04764341124232 K
Total Energy: -2899487.3999458463 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2032 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899516.1336025824 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.1336025824 kJ/mol
Kinetic Energy: 28.72512938082218 kJ/mol
Temperature: 143.95162331410359 K
Total Energy: -2899487.4084732016 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2034 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899520.2471442767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2471442767 kJ/mol
Kinetic Energy: 31.543841272592545 kJ/mol
Temperature: 158.07716987286022 K
Total Energy: -2899488.703303004 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2036 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899525.4644659706 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.4644659706 kJ/mol
Kinetic Energy: 36.8318013548851 kJ/mol
Temperature: 184.57697872574576 K
Total Energy: -2899488.6326646158 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2038 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899526.723063622 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.723063622 kJ/mol
Kinetic Energy: 38.293266862630844 kJ/mol
Temperature: 191.90089116034136 K
Total Energy: -2899488.4297967595 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2040 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899524.225690183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.225690183 kJ/mol
Kinetic Energy: 36.42724581062794 kJ/mol
Temperature: 182.54961005685408 K
Total Energy: -2899487.7984443726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2042 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899525.1544279344 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.1544279344 kJ/mol
Kinetic Energy: 38.21245449781418 kJ/mol
Temperature: 191.49591226729666 K
Total Energy: -2899486.9419734366 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2044 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899532.2919121133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.2919121133 kJ/mol
Kinetic Energy: 45.18529802560806 kJ/mol
Temperature: 226.43925861863835 K
Total Energy: -2899487.1066140877 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2046 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899537.8670388088 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.8670388088 kJ/mol
Kinetic Energy: 51.45333091914654 kJ/mol
Temperature: 257.8505535182694 K
Total Energy: -2899486.4137078896 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2048 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899536.2406067885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899536.2406067885 kJ/mol
Kinetic Energy: 50.15824307501316 kJ/mol
Temperature: 251.3604174765557 K
Total Energy: -2899486.0823637135 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2050 / 10000 Time: 1.02 ps
Potential Energy QM region: -2899530.4999037995 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.4999037995 kJ/mol
Kinetic Energy: 44.13132520020008 kJ/mol
Temperature: 221.15743387435276 K
Total Energy: -2899486.3685785993 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2052 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899526.4314328237 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.4314328237 kJ/mol
Kinetic Energy: 41.00344966351986 kJ/mol
Temperature: 205.48256066280857 K
Total Energy: -2899485.42798316 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2054 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899526.242551914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.242551914 kJ/mol
Kinetic Energy: 40.675956800580025 kJ/mol
Temperature: 203.84137991758112 K
Total Energy: -2899485.5665951134 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2056 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899527.5692034895 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.5692034895 kJ/mol
Kinetic Energy: 42.1821793615818 kJ/mol
Temperature: 211.38958552717153 K
Total Energy: -2899485.387024128 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2058 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899525.165654556 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.165654556 kJ/mol
Kinetic Energy: 40.3810593187809 kJ/mol
Temperature: 202.36354597457486 K
Total Energy: -2899484.784595237 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2060 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899517.5425100103 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.5425100103 kJ/mol
Kinetic Energy: 32.24607475474477 kJ/mol
Temperature: 161.59630631820613 K
Total Energy: -2899485.2964352556 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2062 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899511.518677514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.518677514 kJ/mol
Kinetic Energy: 26.6158277541399 kJ/mol
Temperature: 133.3811785584148 K
Total Energy: -2899484.90284976 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2064 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899514.0141489515 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.0141489515 kJ/mol
Kinetic Energy: 28.589172422885895 kJ/mol
Temperature: 143.27029566762684 K
Total Energy: -2899485.4249765286 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2066 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899520.2990000607 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2990000607 kJ/mol
Kinetic Energy: 34.66136273741722 kJ/mol
Temperature: 173.70015522580658 K
Total Energy: -2899485.6376373232 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2068 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899522.2627606695 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.2627606695 kJ/mol
Kinetic Energy: 36.721311777830124 kJ/mol
Temperature: 184.02327699074257 K
Total Energy: -2899485.5414488916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2070 / 10000 Time: 1.03 ps
Potential Energy QM region: -2899520.2843104196 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.2843104196 kJ/mol
Kinetic Energy: 34.868466049432755 kJ/mol
Temperature: 174.73802202052562 K
Total Energy: -2899485.41584437 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2072 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899519.811690458 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.811690458 kJ/mol
Kinetic Energy: 35.06041629612446 kJ/mol
Temperature: 175.6999515297191 K
Total Energy: -2899484.751274162 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2074 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899524.0747884205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.0747884205 kJ/mol
Kinetic Energy: 39.069269232451916 kJ/mol
Temperature: 195.7897091827212 K
Total Energy: -2899485.005519188 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2076 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899530.603910638 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.603910638 kJ/mol
Kinetic Energy: 46.189600959420204 kJ/mol
Temperature: 231.47217024471774 K
Total Energy: -2899484.4143096786 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2078 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899534.0073337727 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0073337727 kJ/mol
Kinetic Energy: 49.52914798259735 kJ/mol
Temperature: 248.2078029636111 K
Total Energy: -2899484.47818579 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2080 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899530.5412679436 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.5412679436 kJ/mol
Kinetic Energy: 45.49758192896843 kJ/mol
Temperature: 228.00422197276694 K
Total Energy: -2899485.0436860146 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2082 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899523.806547553 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.806547553 kJ/mol
Kinetic Energy: 39.728622660040855 kJ/mol
Temperature: 199.0939587469552 K
Total Energy: -2899484.077924893 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2084 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899521.773453484 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.773453484 kJ/mol
Kinetic Energy: 37.48100543767214 kJ/mol
Temperature: 187.83036638991868 K
Total Energy: -2899484.292448046 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2086 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899524.611167205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.611167205 kJ/mol
Kinetic Energy: 40.63713866472244 kJ/mol
Temperature: 203.64684872516614 K
Total Energy: -2899483.9740285403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2088 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899524.4370879373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.4370879373 kJ/mol
Kinetic Energy: 38.81463649868965 kJ/mol
Temperature: 194.51365590936476 K
Total Energy: -2899485.6224514386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2090 / 10000 Time: 1.04 ps
Potential Energy QM region: -2899519.093288009 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.093288009 kJ/mol
Kinetic Energy: 33.98396821320057 kJ/mol
Temperature: 170.30549544578227 K
Total Energy: -2899485.109319796 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.7099808831498029 kJ/mol
Step: 2092 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899514.0247875145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.0247875145 kJ/mol
Kinetic Energy: 28.053607165813446 kJ/mol
Temperature: 140.58639171982824 K
Total Energy: -2899485.9711803487 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2094 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899514.3572441763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.3572441763 kJ/mol
Kinetic Energy: 28.531667545437813 kJ/mol
Temperature: 142.98211870774668 K
Total Energy: -2899485.825576631 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2096 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899519.901073953 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.901073953 kJ/mol
Kinetic Energy: 34.80603208579123 kJ/mol
Temperature: 174.4251436937832 K
Total Energy: -2899485.0950418673 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2098 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899525.6044194554 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.6044194554 kJ/mol
Kinetic Energy: 39.722125332802534 kJ/mol
Temperature: 199.06139837827035 K
Total Energy: -2899485.8822941226 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2100 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899526.948840836 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.948840836 kJ/mol
Kinetic Energy: 41.18542359769344 kJ/mol
Temperature: 206.39449539695218 K
Total Energy: -2899485.7634172384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2102 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899524.7272538934 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.7272538934 kJ/mol
Kinetic Energy: 38.948673233389854 kJ/mol
Temperature: 195.18536064872436 K
Total Energy: -2899485.77858066 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2104 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899524.6355820624 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.6355820624 kJ/mol
Kinetic Energy: 39.247905910015106 kJ/mol
Temperature: 196.68491976220176 K
Total Energy: -2899485.3876761524 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2106 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899529.517881039 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.517881039 kJ/mol
Kinetic Energy: 44.72734880447388 kJ/mol
Temperature: 224.14431564714707 K
Total Energy: -2899484.7905322346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2108 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899533.69536248 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.69536248 kJ/mol
Kinetic Energy: 48.90998786687851 kJ/mol
Temperature: 245.10497607752643 K
Total Energy: -2899484.785374613 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2110 / 10000 Time: 1.05 ps
Potential Energy QM region: -2899531.906672058 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.906672058 kJ/mol
Kinetic Energy: 46.31130114197731 kJ/mol
Temperature: 232.0820522266041 K
Total Energy: -2899485.595370916 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2112 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899526.3891398828 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.3891398828 kJ/mol
Kinetic Energy: 40.416700810194016 kJ/mol
Temperature: 202.54215789580365 K
Total Energy: -2899485.9724390726 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2114 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899522.990961717 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.990961717 kJ/mol
Kinetic Energy: 36.94779655337334 kJ/mol
Temperature: 185.1582710464053 K
Total Energy: -2899486.0431651636 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2116 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899523.9308947884 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.9308947884 kJ/mol
Kinetic Energy: 37.88352656364441 kJ/mol
Temperature: 189.8475398805493 K
Total Energy: -2899486.0473682247 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2118 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899526.9817568725 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9817568725 kJ/mol
Kinetic Energy: 40.36032547056675 kJ/mol
Temperature: 202.25964144316595 K
Total Energy: -2899486.621431402 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2120 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899527.633036373 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.633036373 kJ/mol
Kinetic Energy: 40.64386340230703 kJ/mol
Temperature: 203.68054872626377 K
Total Energy: -2899486.989172971 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2122 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899524.098892202 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.098892202 kJ/mol
Kinetic Energy: 36.83601777255535 kJ/mol
Temperature: 184.5981086625393 K
Total Energy: -2899487.2628744296 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2124 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899521.093475107 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899521.093475107 kJ/mol
Kinetic Energy: 33.81824038922787 kJ/mol
Temperature: 169.4749756255613 K
Total Energy: -2899487.275234718 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2126 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899524.026839689 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.026839689 kJ/mol
Kinetic Energy: 37.23442593216896 kJ/mol
Temperature: 186.59467064691293 K
Total Energy: -2899486.7924137567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2128 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899529.62369488 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.62369488 kJ/mol
Kinetic Energy: 42.14220106601715 kJ/mol
Temperature: 211.18924037058176 K
Total Energy: -2899487.481493814 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2130 / 10000 Time: 1.06 ps
Potential Energy QM region: -2899531.1146685 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1146685 kJ/mol
Kinetic Energy: 43.977205723524094 kJ/mol
Temperature: 220.3850875236122 K
Total Energy: -2899487.1374627766 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2132 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899528.1516696885 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1516696885 kJ/mol
Kinetic Energy: 40.910458505153656 kJ/mol
Temperature: 205.01654959552297 K
Total Energy: -2899487.2412111834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2134 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899525.5372276455 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5372276455 kJ/mol
Kinetic Energy: 40.0051794052124 kJ/mol
Temperature: 200.47988087381907 K
Total Energy: -2899485.5320482403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2136 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899526.6001388975 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6001388975 kJ/mol
Kinetic Energy: 41.252460956573486 kJ/mol
Temperature: 206.73044293979999 K
Total Energy: -2899485.347677941 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2138 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899530.1258011255 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899530.1258011255 kJ/mol
Kinetic Energy: 44.8771595954895 kJ/mol
Temperature: 224.8950696740747 K
Total Energy: -2899485.24864153 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2140 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899531.488100453 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.488100453 kJ/mol
Kinetic Energy: 46.09225821495056 kJ/mol
Temperature: 230.98435186456413 K
Total Energy: -2899485.395842238 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2142 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899527.376555145 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.376555145 kJ/mol
Kinetic Energy: 41.9539315700531 kJ/mol
Temperature: 210.24575638465245 K
Total Energy: -2899485.4226235747 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2144 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899520.482435034 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.482435034 kJ/mol
Kinetic Energy: 35.811595752835274 kJ/mol
Temperature: 179.46437329298266 K
Total Energy: -2899484.6708392813 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2146 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899517.2988498746 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.2988498746 kJ/mol
Kinetic Energy: 33.871589459478855 kJ/mol
Temperature: 169.74232638882907 K
Total Energy: -2899483.427260415 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.3380969027985701 kJ/mol
Step: 2148 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899518.6873534205 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6873534205 kJ/mol
Kinetic Energy: 35.56109914928675 kJ/mol
Temperature: 178.20904760802492 K
Total Energy: -2899483.1262542713 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2150 / 10000 Time: 1.07 ps
Potential Energy QM region: -2899518.4369230918 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.4369230918 kJ/mol
Kinetic Energy: 35.1301574409008 kJ/mol
Temperature: 176.04944868495355 K
Total Energy: -2899483.306765651 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2152 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899513.765077671 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.765077671 kJ/mol
Kinetic Energy: 30.005126357078552 kJ/mol
Temperature: 150.36613376335035 K
Total Energy: -2899483.759951314 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2154 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899508.772326763 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.772326763 kJ/mol
Kinetic Energy: 25.347938925027847 kJ/mol
Temperature: 127.02734624967852 K
Total Energy: -2899483.4243878378 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2156 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899508.3528420525 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.3528420525 kJ/mol
Kinetic Energy: 24.623468965291977 kJ/mol
Temperature: 123.3967750740476 K
Total Energy: -2899483.729373087 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2158 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899513.1451610597 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.1451610597 kJ/mol
Kinetic Energy: 29.469102889299393 kJ/mol
Temperature: 147.679933562185 K
Total Energy: -2899483.6760581704 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2160 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899519.4483513637 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.4483513637 kJ/mol
Kinetic Energy: 35.43285596370697 kJ/mol
Temperature: 177.56637636019738 K
Total Energy: -2899484.0154954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2162 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899523.1138110165 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.1138110165 kJ/mol
Kinetic Energy: 39.2439803481102 kJ/mol
Temperature: 196.66524740490303 K
Total Energy: -2899483.8698306684 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2164 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899523.7057469427 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.7057469427 kJ/mol
Kinetic Energy: 39.638037621974945 kJ/mol
Temperature: 198.64000558612926 K
Total Energy: -2899484.0677093207 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2166 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899525.988247677 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.988247677 kJ/mol
Kinetic Energy: 41.985377073287964 kJ/mol
Temperature: 210.40334074838415 K
Total Energy: -2899484.002870604 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2168 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899532.4481373243 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899532.4481373243 kJ/mol
Kinetic Energy: 47.71671676635742 kJ/mol
Temperature: 239.12507918318906 K
Total Energy: -2899484.731420558 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2170 / 10000 Time: 1.08 ps
Potential Energy QM region: -2899538.0743512353 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899538.0743512353 kJ/mol
Kinetic Energy: 53.17856478691101 kJ/mol
Temperature: 266.49630102974874 K
Total Energy: -2899484.8957864484 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2172 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899537.3458441244 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.3458441244 kJ/mol
Kinetic Energy: 51.892481446266174 kJ/mol
Temperature: 260.0512896897249 K
Total Energy: -2899485.453362678 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2174 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899531.9488658216 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.9488658216 kJ/mol
Kinetic Energy: 46.82732492685318 kJ/mol
Temperature: 234.66802705431584 K
Total Energy: -2899485.1215408947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2176 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899527.6605218514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.6605218514 kJ/mol
Kinetic Energy: 40.732270538806915 kJ/mol
Temperature: 204.12358766415645 K
Total Energy: -2899486.9282513126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2178 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899526.9481109446 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.9481109446 kJ/mol
Kinetic Energy: 40.36066299676895 kJ/mol
Temperature: 202.26133290446708 K
Total Energy: -2899486.587447948 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2180 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899527.551698087 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.551698087 kJ/mol
Kinetic Energy: 40.864138036966324 kJ/mol
Temperature: 204.7844216040408 K
Total Energy: -2899486.68756005 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2182 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899524.98326035 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.98326035 kJ/mol
Kinetic Energy: 39.44914096593857 kJ/mol
Temperature: 197.6933786827463 K
Total Energy: -2899485.534119384 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2184 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899517.7902477914 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.7902477914 kJ/mol
Kinetic Energy: 31.65260499715805 kJ/mol
Temperature: 158.62222276022322 K
Total Energy: -2899486.1376427943 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2186 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899510.8166675493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.8166675493 kJ/mol
Kinetic Energy: 25.75626176595688 kJ/mol
Temperature: 129.0735941536898 K
Total Energy: -2899485.0604057834 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2188 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899510.5015016734 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.5015016734 kJ/mol
Kinetic Energy: 25.512987826019526 kJ/mol
Temperature: 127.8544637504903 K
Total Energy: -2899484.9885138473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2190 / 10000 Time: 1.09 ps
Potential Energy QM region: -2899515.2643188536 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.2643188536 kJ/mol
Kinetic Energy: 30.770972669124603 kJ/mol
Temperature: 154.2040562446239 K
Total Energy: -2899484.4933461845 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2192 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899517.3991166055 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.3991166055 kJ/mol
Kinetic Energy: 33.76816941797733 kJ/mol
Temperature: 169.2240525575789 K
Total Energy: -2899483.6309471875 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2194 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899515.4872369533 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.4872369533 kJ/mol
Kinetic Energy: 32.640974909067154 kJ/mol
Temperature: 163.57528846683485 K
Total Energy: -2899482.8462620443 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2196 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899515.1782079875 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.1782079875 kJ/mol
Kinetic Energy: 33.26565957069397 kJ/mol
Temperature: 166.70580077570676 K
Total Energy: -2899481.9125484168 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2198 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899520.5127296825 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.5127296825 kJ/mol
Kinetic Energy: 39.010529547929764 kJ/mol
Temperature: 195.49534417472347 K
Total Energy: -2899481.5022001346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2200 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899529.1966611454 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1966611454 kJ/mol
Kinetic Energy: 47.619816452264786 kJ/mol
Temperature: 238.63947797567653 K
Total Energy: -2899481.576844693 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2202 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899534.975413033 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.975413033 kJ/mol
Kinetic Energy: 54.26758253574371 kJ/mol
Temperature: 271.9537480853919 K
Total Energy: -2899480.707830497 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2204 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899534.0861097625 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.0861097625 kJ/mol
Kinetic Energy: 53.7404003739357 kJ/mol
Temperature: 269.3118547463434 K
Total Energy: -2899480.3457093886 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2206 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899529.1187657877 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.1187657877 kJ/mol
Kinetic Energy: 49.24549889564514 kJ/mol
Temperature: 246.78633864305021 K
Total Energy: -2899479.873266892 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2208 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899526.731823575 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.731823575 kJ/mol
Kinetic Energy: 46.70235171914101 kJ/mol
Temperature: 234.04174280394972 K
Total Energy: -2899480.029471856 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2210 / 10000 Time: 1.1 ps
Potential Energy QM region: -2899528.1125294804 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.1125294804 kJ/mol
Kinetic Energy: 46.97812670469284 kJ/mol
Temperature: 235.42374726120775 K
Total Energy: -2899481.1344027757 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2212 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899526.6991242007 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.6991242007 kJ/mol
Kinetic Energy: 46.247933745384216 kJ/mol
Temperature: 231.76449614238837 K
Total Energy: -2899480.4511904554 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2214 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899519.9111146904 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9111146904 kJ/mol
Kinetic Energy: 39.33441251516342 kJ/mol
Temperature: 197.11843447586588 K
Total Energy: -2899480.576702175 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2216 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899512.577425375 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.577425375 kJ/mol
Kinetic Energy: 31.33151325583458 kJ/mol
Temperature: 157.01312026381723 K
Total Energy: -2899481.2459121193 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2218 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899511.1611586385 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.1611586385 kJ/mol
Kinetic Energy: 29.494989171624184 kJ/mol
Temperature: 147.80965873462264 K
Total Energy: -2899481.666169467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2220 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899516.5279973852 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899516.5279973852 kJ/mol
Kinetic Energy: 34.663544088602066 kJ/mol
Temperature: 173.71108673598062 K
Total Energy: -2899481.8644532966 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2222 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899523.602166814 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.602166814 kJ/mol
Kinetic Energy: 42.425359427928925 kJ/mol
Temperature: 212.6082454971305 K
Total Energy: -2899481.176807386 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2224 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899526.698713985 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.698713985 kJ/mol
Kinetic Energy: 46.27285338938236 kJ/mol
Temperature: 231.8893771536585 K
Total Energy: -2899480.4258605954 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2226 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899526.2155083227 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.2155083227 kJ/mol
Kinetic Energy: 46.41138859093189 kJ/mol
Temperature: 232.58362527643686 K
Total Energy: -2899479.8041197318 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2228 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899527.44250818 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.44250818 kJ/mol
Kinetic Energy: 47.77516007423401 kJ/mol
Temperature: 239.41795894463925 K
Total Energy: -2899479.667348106 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2230 / 10000 Time: 1.11 ps
Potential Energy QM region: -2899533.013420251 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.013420251 kJ/mol
Kinetic Energy: 52.82785004377365 kJ/mol
Temperature: 264.7387473586931 K
Total Energy: -2899480.1855702074 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2232 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899537.1646130322 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.1646130322 kJ/mol
Kinetic Energy: 55.96570986509323 kJ/mol
Temperature: 280.463655296362 K
Total Energy: -2899481.198903167 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2234 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899533.8253615894 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899533.8253615894 kJ/mol
Kinetic Energy: 52.51427412033081 kJ/mol
Temperature: 263.1673092421444 K
Total Energy: -2899481.311087469 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2236 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899525.5187941277 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.5187941277 kJ/mol
Kinetic Energy: 45.00678512454033 kJ/mol
Temperature: 225.54466832626645 K
Total Energy: -2899480.512009003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2238 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899519.7410911922 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.7410911922 kJ/mol
Kinetic Energy: 39.667672235518694 kJ/mol
Temperature: 198.78851495119957 K
Total Energy: -2899480.0734189567 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2240 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899519.9878036254 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.9878036254 kJ/mol
Kinetic Energy: 40.83258019387722 kJ/mol
Temperature: 204.626274266191 K
Total Energy: -2899479.1552234315 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2242 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899522.1458099475 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.1458099475 kJ/mol
Kinetic Energy: 42.48342025279999 kJ/mol
Temperature: 212.8992085030874 K
Total Energy: -2899479.6623896947 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2244 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899520.133892014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.133892014 kJ/mol
Kinetic Energy: 41.21279628574848 kJ/mol
Temperature: 206.53166946596176 K
Total Energy: -2899478.9210957284 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2246 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899513.536451276 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899513.536451276 kJ/mol
Kinetic Energy: 34.336103945970535 kJ/mol
Temperature: 172.07017019057145 K
Total Energy: -2899479.20034733 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2248 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899508.6763242153 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899508.6763242153 kJ/mol
Kinetic Energy: 29.918205305933952 kJ/mol
Temperature: 149.9305421165191 K
Total Energy: -2899478.7581189093 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2250 / 10000 Time: 1.12 ps
Potential Energy QM region: -2899511.7212508493 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.7212508493 kJ/mol
Kinetic Energy: 33.07727828621864 kJ/mol
Temperature: 165.76175657863087 K
Total Energy: -2899478.643972563 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2252 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899518.6900999863 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.6900999863 kJ/mol
Kinetic Energy: 39.613072380423546 kJ/mol
Temperature: 198.51489606964606 K
Total Energy: -2899479.077027606 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2254 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899520.98498257 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899520.98498257 kJ/mol
Kinetic Energy: 42.01023277640343 kJ/mol
Temperature: 210.52790132963162 K
Total Energy: -2899478.9747497938 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2256 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899517.788202148 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.788202148 kJ/mol
Kinetic Energy: 38.37528055906296 kJ/mol
Temperature: 192.31189034432674 K
Total Energy: -2899479.412921589 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2258 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899515.4457460293 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.4457460293 kJ/mol
Kinetic Energy: 36.10826614499092 kJ/mol
Temperature: 180.951091906983 K
Total Energy: -2899479.3374798843 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2260 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899519.1137291645 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.1137291645 kJ/mol
Kinetic Energy: 39.66900861263275 kJ/mol
Temperature: 198.7952120021468 K
Total Energy: -2899479.444720552 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2262 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899526.493168185 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.493168185 kJ/mol
Kinetic Energy: 46.857306599617004 kJ/mol
Temperature: 234.81827565395858 K
Total Energy: -2899479.6358615854 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2264 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899531.1003437014 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899531.1003437014 kJ/mol
Kinetic Energy: 50.7176810503006 kJ/mol
Temperature: 254.16395592606216 K
Total Energy: -2899480.382662651 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2266 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899529.156029838 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899529.156029838 kJ/mol
Kinetic Energy: 49.820949256420135 kJ/mol
Temperature: 249.670120730575 K
Total Energy: -2899479.3350805817 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2268 / 10000 Time: 1.13 ps
Potential Energy QM region: -2899523.8774191393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.8774191393 kJ/mol
Kinetic Energy: 45.486140159890056 kJ/mol
Temperature: 227.94688328472898 K
Total Energy: -2899478.3912789794 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2270 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899522.9213604173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.9213604173 kJ/mol
Kinetic Energy: 44.47256153821945 kJ/mol
Temperature: 222.8674879576755 K
Total Energy: -2899478.448798879 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2272 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899527.1638456173 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.1638456173 kJ/mol
Kinetic Energy: 48.010417342185974 kJ/mol
Temperature: 240.59691501370176 K
Total Energy: -2899479.153428275 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############
Delta E 0.540220033418472 kJ/mol
Step: 2274 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899528.9134006514 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.9134006514 kJ/mol
Kinetic Energy: 50.026708990335464 kJ/mol
Temperature: 250.70125438769838 K
Total Energy: -2899478.886691661 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2276 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899523.435107834 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.435107834 kJ/mol
Kinetic Energy: 45.25217688083649 kJ/mol
Temperature: 226.7744118445085 K
Total Energy: -2899478.1829309533 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2278 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899515.173485941 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899515.173485941 kJ/mol
Kinetic Energy: 37.279843240976334 kJ/mol
Temperature: 186.82227259232815 K
Total Energy: -2899477.8936427 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2280 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899511.4759861697 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899511.4759861697 kJ/mol
Kinetic Energy: 33.84383502602577 kJ/mol
Temperature: 169.6032392607341 K
Total Energy: -2899477.6321511436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2282 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899514.5475302786 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.5475302786 kJ/mol
Kinetic Energy: 37.17146922647953 kJ/mol
Temperature: 186.27917267778795 K
Total Energy: -2899477.376061052 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2284 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899519.206895745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.206895745 kJ/mol
Kinetic Energy: 41.560808412730694 kJ/mol
Temperature: 208.27567938661088 K
Total Energy: -2899477.646087332 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2286 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899519.2070445744 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899519.2070445744 kJ/mol
Kinetic Energy: 42.36439165472984 kJ/mol
Temperature: 212.3027147611153 K
Total Energy: -2899476.8426529197 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2288 / 10000 Time: 1.14 ps
Potential Energy QM region: -2899514.892322732 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.892322732 kJ/mol
Kinetic Energy: 38.7919934540987 kJ/mol
Temperature: 194.4001837302693 K
Total Energy: -2899476.100329278 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2290 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899512.702070969 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899512.702070969 kJ/mol
Kinetic Energy: 37.60550992190838 kJ/mol
Temperature: 188.4543017037717 K
Total Energy: -2899475.0965610472 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2292 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899517.287667195 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.287667195 kJ/mol
Kinetic Energy: 42.49558824300766 kJ/mol
Temperature: 212.9601865380213 K
Total Energy: -2899474.792078952 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2294 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899523.5829438483 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899523.5829438483 kJ/mol
Kinetic Energy: 47.38268521428108 kJ/mol
Temperature: 237.4511307904058 K
Total Energy: -2899476.200258634 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2296 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899524.012009728 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899524.012009728 kJ/mol
Kinetic Energy: 47.36188626289368 kJ/mol
Temperature: 237.34690000433153 K
Total Energy: -2899476.650123465 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2298 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899518.839969248 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899518.839969248 kJ/mol
Kinetic Energy: 41.99424830079079 kJ/mol
Temperature: 210.44779755771265 K
Total Energy: -2899476.8457209473 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2300 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899514.302552601 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.302552601 kJ/mol
Kinetic Energy: 37.36824908852577 kJ/mol
Temperature: 187.26530507084146 K
Total Energy: -2899476.9343035123 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2302 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899514.400308259 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.400308259 kJ/mol
Kinetic Energy: 38.37402195855975 kJ/mol
Temperature: 192.30558305905265 K
Total Energy: -2899476.0262863003 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2304 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899517.062948214 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.062948214 kJ/mol
Kinetic Energy: 40.99688407033682 kJ/mol
Temperature: 205.44965818970954 K
Total Energy: -2899476.0660641436 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2306 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899517.6836681133 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899517.6836681133 kJ/mol
Kinetic Energy: 41.039837658405304 kJ/mol
Temperature: 205.66491357281504 K
Total Energy: -2899476.643830455 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2308 / 10000 Time: 1.15 ps
Potential Energy QM region: -2899514.1022931393 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.1022931393 kJ/mol
Kinetic Energy: 37.30686515569687 kJ/mol
Temperature: 186.95768881404493 K
Total Energy: -2899476.7954279836 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2310 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899510.72294994 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899510.72294994 kJ/mol
Kinetic Energy: 33.81660652719438 kJ/mol
Temperature: 169.46678777412038 K
Total Energy: -2899476.9063434126 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2312 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899514.0060468195 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899514.0060468195 kJ/mol
Kinetic Energy: 36.52334809303284 kJ/mol
Temperature: 183.03121204976316 K
Total Energy: -2899477.4826987265 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2314 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899522.322350563 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899522.322350563 kJ/mol
Kinetic Energy: 45.52249449491501 kJ/mol
Temperature: 228.12906751345662 K
Total Energy: -2899476.799856068 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2316 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899527.7397011183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.7397011183 kJ/mol
Kinetic Energy: 50.569844365119934 kJ/mol
Temperature: 253.4230948307126 K
Total Energy: -2899477.169856753 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2318 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899527.467717143 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899527.467717143 kJ/mol
Kinetic Energy: 49.50707630813122 kJ/mol
Temperature: 248.09719411912033 K
Total Energy: -2899477.9606408346 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2320 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899526.1835300745 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899526.1835300745 kJ/mol
Kinetic Energy: 47.91519433259964 kJ/mol
Temperature: 240.1197193629849 K
Total Energy: -2899478.268335742 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2322 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899528.977523048 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.977523048 kJ/mol
Kinetic Energy: 50.40078520774841 kJ/mol
Temperature: 252.5758805391038 K
Total Energy: -2899478.57673784 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2324 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899534.5803404767 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.5803404767 kJ/mol
Kinetic Energy: 57.0401616692543 kJ/mol
Temperature: 285.84810733246024 K
Total Energy: -2899477.5401788075 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2326 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899537.392732186 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899537.392732186 kJ/mol
Kinetic Energy: 59.01069071888924 kJ/mol
Temperature: 295.7231143941143 K
Total Energy: -2899478.382041467 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2328 / 10000 Time: 1.16 ps
Potential Energy QM region: -2899534.4540542183 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899534.4540542183 kJ/mol
Kinetic Energy: 56.27552616596222 kJ/mol
Temperature: 282.0162526353678 K
Total Energy: -2899478.1785280523 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2330 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899528.4933309434 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899528.4933309434 kJ/mol
Kinetic Energy: 49.39515110850334 kJ/mol
Temperature: 247.53629797962566 K
Total Energy: -2899479.098179835 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
Step: 2332 / 10000 Time: 1.17 ps
Potential Energy QM region: -2899525.278503996 kJ/mol
Potential Energy MM region: 0.0 kJ/mol
QM/MM Interaction Energy: 0.0 kJ/mol
Total Potential Energy: -2899525.278503996 kJ/mol
Kinetic Energy: 46.518214255571365 kJ/mol
Temperature: 233.11896587081995 K
Total Energy: -2899478.7602897403 kJ/mol
------------------------------------------------------------
Current Density 1 --> 10 2
############# QM calculation ############

---------------------------------------------------------------------------KeyboardInterrupt                         Traceback (most recent call last)Cell In[4], line 3
      1 # Run the database consruction
      2 imffgen_drv.imforcefieldfile = "im_database.h5"
----> 3 im_results = imffgen_drv.compute(molecule, basis)
File ~/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/imforcefieldgenerator.py:387, in IMForceFieldGenerator.compute(self, molecule, basis)
    385     im_database_driver.allowed_molecule_deviation = self.allowed_deviation[key][current_dihedral_angle]
    386 im_database_driver.update_settings(self.dynamics_settings, self.interpolation_settings)
--> 387 im_database_driver.run_qmmm()
    388 # individual impes run objects
    389 self.qm_energies.extend(im_database_driver.qm_potentials)
File ~/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/imdatabasepointcollecter.py:788, in IMDatabasePointCollecter.run_qmmm(self)
    784 self.step = 0 
    786 for step in range(self.nsteps):
--> 788     self.update_forces(self.simulation.context)
    790     # Potential energies
    791     # QM region
    792     qm = self.get_qm_potential_energy()
File ~/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/imdatabasepointcollecter.py:1746, in IMDatabasePointCollecter.update_forces(self, context)
   1744 self.point_checker += 1 
   1745 if self.add_a_point == True and self.step > self.collect_qm_points or self.check_a_point == True and self.step > self.collect_qm_points:
-> 1746     self.point_correlation_check(new_molecule)
   1747 if self.point_checker == 0:            
   1749     self.point_checker += 1
File ~/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/imdatabasepointcollecter.py:1836, in IMDatabasePointCollecter.point_correlation_check(self, molecule)
   1834 print('############# QM calculation ############')
   1835 current_basis = MolecularBasis.read(molecule, self.basis_set_label)
-> 1836 qm_energy, scf_tensors = self.compute_energy(molecule, current_basis)
   1838 energy_difference = (abs(qm_energy[0] - self.impes_driver.impes_coordinate.energy))
   1839 print(f'Delta E {energy_difference * hartree_in_kcalpermol() * 4.1840} kJ/mol')
File ~/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/imdatabasepointcollecter.py:1973, in IMDatabasePointCollecter.compute_energy(self, molecule, basis)
   1971 if isinstance(self.qm_driver, ScfRestrictedDriver):
   1972     self.qm_driver.ostream.mute()
-> 1973     scf_tensors = self.qm_driver.compute(molecule, basis)
   1974     qm_energy = self.qm_driver.scf_energy
   1975     qm_energy = np.array([qm_energy])
File ~/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/scfdriver.py:681, in ScfDriver.compute(self, molecule, ao_basis, min_basis)
    678 grid_drv.set_level(grid_level)
    680 grid_t0 = tm.time()
--> 681 self._mol_grid = grid_drv.generate(molecule, self._xcfun_ldstaging)
    682 n_grid_points = self._mol_grid.number_of_points()
    684 if self.print_level > 1:
File ~/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/griddriver.py:98, in GridDriver.generate(self, molecule, max_points_per_box, verbose)
     87 def generate(self, molecule, max_points_per_box=None, verbose=False):
     88     """
     89     Generates molecular grid for molecule.
     90 
   (...)
     95         The molecular grid.
     96     """
---> 98     local_grid = self._grid_drv._generate_local_grid(
     99         molecule, self.rank, self.nodes)
    101     grid_np_arrays = self.comm.allgather(local_grid.grid_to_numpy())
    102     grid_np_arrays = [arr for arr in grid_np_arrays if arr.size > 0]
KeyboardInterrupt:

ff_gen = vlx.MMForceFieldGenerator()
ff_gen.create_topology(molecule)

To use the constructed IM force field one has to initialize the InterpolationDriver() with user-defined settings (recommended). The current implementation is restricted to well seperated IM and MM regions and is not yet included into a linking atom framework.

z_matrix = imffgen_drv.define_z_matrix(molecule)
im_driver = vlx.InterpolationDriver(z_matrix)
interpolation_settings = { 'interpolation_type':'shepard', 
                            'exponent_p':'2',
                            'exponent_q':'2', 
                            'confidence_radius':'0.5',
                            'imforcefieldfile':'im_database.h5'}
im_driver.update_settings(interpolation_settings)

openmmdyn = vlx.OpenMMDynamics()
openmmdyn.create_system_from_molecule(molecule, ff_gen, qm_atoms='all')
openmmdyn.run_qmmm(im_driver, im_driver)