!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Fri May 9 11:39:47 2025. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file tempo-roscf.inp... * Info * @jobs * Info * task: roscf * Info * @end * Info * @method_settings * Info * basis: 6-31+G* * Info * xcfun: b3lyp * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z C -0.607235000000 0.894594000000 -2.642322000000 C -0.114576000000 -0.013053000000 -1.479234000000 C -1.174101000000 -1.124713000000 -1.258275000000 C -0.921638000000 -1.943969000000 0.007454000000 C -0.795691000000 -1.035335000000 1.230366000000 C 0.269750000000 0.077722000000 1.048315000000 N 0.076129000000 0.812720000000 -0.243264000000 O -1.003205000000 1.632111000000 -0.108574000000 C 0.134933000000 1.069887000000 2.238585000000 C 1.705384000000 -0.501338000000 1.147459000000 C 1.232995000000 -0.612911000000 -1.959240000000 H -1.612524000000 1.321019000000 -2.437831000000 H 0.102496000000 1.734972000000 -2.802427000000 H -0.694410000000 0.320400000000 -3.590526000000 H -1.198178000000 -1.809611000000 -2.134516000000 H -2.184841000000 -0.666567000000 -1.172943000000 H -1.779159000000 -2.634137000000 0.162632000000 H -0.022459000000 -2.581826000000 -0.106362000000 H -1.791023000000 -0.573552000000 1.417029000000 H -0.551258000000 -1.656814000000 2.120016000000 H 0.339284000000 0.564543000000 3.207739000000 H -0.890219000000 1.491636000000 2.312367000000 H 0.851213000000 1.911794000000 2.121458000000 H 2.441376000000 0.212793000000 0.720449000000 H 1.993455000000 -0.693602000000 2.203775000000 H 1.814281000000 -1.479514000000 0.651233000000 H 1.494709000000 -1.555000000000 -1.450416000000 H 1.196531000000 -0.881815000000 -3.037254000000 H 2.054918000000 0.121511000000 -1.821133000000 Molecular charge : 0 Spin multiplicity : 2 Number of atoms : 29 Number of alpha electrons : 44 Number of beta electrons : 43 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/basis/6-31+G_D_ Molecular Basis (Atomic Basis) ================================ Basis: 6-31+G* Atom Contracted GTOs Primitive GTOs C (4S,3P,1D) (11S,5P,1D) N (4S,3P,1D) (11S,5P,1D) O (4S,3P,1D) (11S,5P,1D) H (2S) (4S) Contracted Basis Functions : 234 Primitive Basis Functions : 413 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Open-Shell Kohn-Sham Initial Guess Model : Superposition of Atomic Densities Convergence Accelerator : Two Level Direct Inversion of Iterative Subspace Max. Number of Iterations : 50 Max. Number of Error Vectors : 10 Convergence Threshold : 1.0e-06 ERI Screening Threshold : 1.0e-12 Linear Dependence Threshold : 1.0e-06 Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 * Info * Nuclear repulsion energy: 713.6353469870 a.u. * Info * Using the B3LYP functional. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch., J. Phys. Chem. 98, 11623 (1994) * Info * Using the Libxc library (v6.2.2). S. Lehtola, C. Steigemann, M. J.T. Oliveira, and M. A.L. Marques., SoftwareX 7, 1–5 (2018) * Info * Using the following algorithm for XC numerical integration. J. Kussmann, H. Laqua and C. Ochsenfeld, J. Chem. Theory Comput. 2021, 17, 1512-1521 * Info * Molecular grid with 364447 points generated in 0.28 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.00 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -480.314998960364 a.u. Time: 5.34 sec. * Info * Overlap matrix computed in 0.00 sec. * Info * Kinetic energy matrix computed in 0.00 sec. * Info * Nuclear potential matrix computed in 0.00 sec. * Info * Orthogonalization matrix computed in 0.01 sec. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -483.681772784367 0.0000000000 0.52553293 0.04043307 0.00000000 2 -483.668426882608 0.0133459018 0.71207716 0.05756321 2.01915912 3 -483.694894082946 -0.0264672003 0.27055687 0.03936985 1.08867875 4 -483.698902538759 -0.0040084558 0.04174668 0.00348738 0.29232773 5 -483.699008374947 -0.0001058362 0.01370201 0.00110349 0.12105220 6 -483.699018252094 -0.0000098771 0.00451355 0.00030096 0.01756160 7 -483.699019397126 -0.0000011450 0.00117542 0.00012994 0.00461113 8 -483.699019466784 -0.0000000697 0.00065357 0.00008645 0.00203367 9 -483.699019489110 -0.0000000223 0.00029850 0.00002901 0.00102830 10 -483.699019494582 -0.0000000055 0.00007253 0.00000819 0.00057277 11 -483.699019494881 -0.0000000003 0.00001810 0.00000132 0.00009451 12 -483.699019494901 -0.0000000000 0.00000372 0.00000025 0.00003338 13 -483.699019494902 -0.0000000000 0.00000183 0.00000021 0.00001166 14 -483.699019494901 0.0000000000 0.00000018 0.00000001 0.00000371 * Info * Checkpoint written to file: tempo-roscf_scf.h5 * Info * SCF results written to file: tempo-roscf.h5 *** SCF converged in 14 iterations. Time: 41.66 sec. Spin-Restricted Open-Shell Kohn-Sham: ------------------------------------- Total Energy : -483.6990194949 a.u. Electronic Energy : -1197.3343664819 a.u. Nuclear Repulsion Energy : 713.6353469870 a.u. ------------------------------------ Gradient Norm : 0.0000001791 a.u. Ground State Information ------------------------ Charge of Molecule : 0.0 Multiplicity (2S+1) : 2 Magnetic Quantum Number (M_S) : 0.5 Expectation value of S**2 : 0.7500 Spin Restricted Orbitals ------------------------ Molecular Orbital No. 39: -------------------------- Occupation: 2.000 Energy: -0.33538 a.u. ( 1 C 4s : 0.22) ( 2 C 4s : -0.28) ( 2 C 1p+1: 0.21) ( 3 C 4s : 0.20) ( 5 C 4s : -0.20) ( 5 C 1p+1: 0.18) ( 6 C 4s : 0.28) ( 6 C 1p+1: -0.21) ( 9 C 4s : -0.22) ( 9 C 1p+1: 0.15) ( 10 C 1p+1: 0.20) ( 11 C 1p+1: -0.21) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.32064 a.u. ( 1 C 4s : 0.26) ( 2 C 1p+1: 0.17) ( 2 C 3p+1: 0.16) ( 4 C 4s : -0.18) ( 6 C 1p+1: 0.16) ( 8 O 1p-1: -0.16) ( 9 C 4s : 0.26) ( 10 C 4s : -0.24) ( 10 C 1p+1: -0.17) ( 11 C 4s : -0.24) ( 11 C 1p+1: -0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.32025 a.u. ( 1 C 4s : -0.15) ( 1 C 1p-1: 0.17) ( 2 C 4s : 0.15) ( 2 C 1p0 : 0.15) ( 3 C 1p0 : -0.17) ( 4 C 1p0 : 0.25) ( 5 C 1p0 : -0.16) ( 6 C 4s : -0.15) ( 6 C 1p0 : 0.16) ( 9 C 4s : 0.15) ( 9 C 1p-1: -0.18) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.30719 a.u. ( 2 C 1p-1: -0.18) ( 3 C 1p-1: 0.21) ( 4 C 4s : 0.23) ( 4 C 1p-1: -0.21) ( 5 C 1p-1: 0.22) ( 6 C 1p-1: -0.18) ( 8 O 1p-1: 0.21) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.25540 a.u. ( 2 C 4s : -0.52) ( 3 C 4s : 0.42) ( 5 C 4s : -0.42) ( 6 C 4s : 0.52) ( 8 O 1p0 : 0.61) ( 8 O 2p0 : 0.40) Molecular Orbital No. 44: -------------------------- Occupation: 1.000 Energy: -0.16457 a.u. ( 1 C 4s : -0.26) ( 2 C 4s : 0.21) ( 4 C 4s : 0.24) ( 6 C 4s : 0.21) ( 7 N 3s : 0.18) ( 7 N 1p+1: 0.31) ( 7 N 1p-1: 0.26) ( 7 N 2p+1: 0.23) ( 7 N 2p-1: 0.16) ( 8 O 1p+1: -0.36) ( 8 O 1p-1: -0.41) ( 8 O 2p+1: -0.23) ( 8 O 2p-1: -0.28) ( 9 C 4s : -0.26) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00189 a.u. ( 1 C 4s : -1.52) ( 1 C 3p-1: 0.31) ( 2 C 4s : 3.66) ( 2 C 3p+1: -2.08) ( 2 C 3p-1: -0.55) ( 2 C 3p0 : -0.64) ( 3 C 4s : -5.90) ( 3 C 3p+1: -0.30) ( 3 C 3p-1: -0.43) ( 3 C 3p0 : -0.28) ( 4 C 3s : 0.23) ( 4 C 4s : 5.23) ( 4 C 2p-1: -0.18) ( 4 C 3p-1: 1.76) ( 5 C 4s : -5.90) ( 5 C 3p+1: -0.20) ( 5 C 3p-1: -0.41) ( 5 C 3p0 : 0.39) ( 6 C 4s : 3.66) ( 6 C 3p+1: -1.79) ( 6 C 3p-1: -0.48) ( 6 C 3p0 : 1.26) ( 7 N 4s : -1.27) ( 7 N 3p+1: 0.91) ( 8 O 4s : 0.84) ( 8 O 3p+1: 0.22) ( 9 C 4s : -1.52) ( 9 C 3p-1: 0.30) ( 10 C 3s : 0.25) ( 10 C 4s : 0.54) ( 10 C 3p+1: -0.20) ( 10 C 3p-1: 0.46) ( 10 C 3p0 : -0.30) ( 11 C 3s : 0.25) ( 11 C 4s : 0.54) ( 11 C 3p-1: 0.48) ( 11 C 3p0 : 0.31) ( 18 H 2s : -0.23) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.01241 a.u. ( 1 C 3s : -0.20) ( 1 C 4s : -1.05) ( 1 C 3p-1: 0.20) ( 1 C 3p0 : -0.88) ( 2 C 4s : 5.52) ( 2 C 3p+1: 1.28) ( 2 C 3p-1: 1.08) ( 2 C 3p0 : 3.35) ( 3 C 3s : -0.19) ( 3 C 4s : -4.91) ( 3 C 3p+1: -0.48) ( 3 C 3p-1: 1.18) ( 3 C 3p0 : -2.80) ( 4 C 3p+1: -0.40) ( 4 C 3p0 : -2.62) ( 5 C 3s : 0.19) ( 5 C 4s : 4.91) ( 5 C 3p+1: -0.36) ( 5 C 3p-1: -1.38) ( 5 C 3p0 : -2.73) ( 6 C 4s : -5.52) ( 6 C 3p+1: -0.22) ( 6 C 3p-1: -0.83) ( 6 C 3p0 : 3.65) ( 7 N 3p0 : 0.63) ( 9 C 3s : 0.20) ( 9 C 4s : 1.05) ( 9 C 3p-1: -0.26) ( 9 C 3p0 : -0.86) ( 10 C 3s : 0.18) ( 10 C 4s : 1.16) ( 10 C 3p+1: -0.25) ( 10 C 3p-1: 0.26) ( 10 C 3p0 : -1.33) ( 11 C 3s : -0.18) ( 11 C 4s : -1.16) ( 11 C 3p+1: -0.15) ( 11 C 3p-1: -0.35) ( 11 C 3p0 : -1.32) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.01476 a.u. ( 1 C 4s : 2.69) ( 1 C 3p-1: -0.34) ( 1 C 3p0 : 0.53) ( 2 C 4s : 0.53) ( 2 C 3p+1: 0.30) ( 2 C 3p-1: -2.20) ( 2 C 3p0 : 1.71) ( 3 C 4s : -1.59) ( 3 C 3p+1: -1.29) ( 3 C 3p-1: -0.80) ( 3 C 3p0 : 0.47) ( 4 C 4s : -4.86) ( 4 C 3p+1: -0.35) ( 4 C 3p-1: -1.48) ( 5 C 4s : -1.59) ( 5 C 3p+1: -1.36) ( 5 C 3p-1: -0.82) ( 6 C 4s : 0.53) ( 6 C 3p+1: -0.20) ( 6 C 3p-1: -2.32) ( 6 C 3p0 : -1.56) ( 7 N 4s : 0.48) ( 7 N 3p+1: -0.92) ( 7 N 3p-1: 0.81) ( 8 O 4s : -1.05) ( 8 O 3p+1: -0.19) ( 9 C 4s : 2.69) ( 9 C 3p+1: -0.23) ( 9 C 3p-1: -0.38) ( 9 C 3p0 : -0.46) ( 10 C 3s : 0.21) ( 10 C 4s : 0.88) ( 10 C 3p+1: -0.93) ( 10 C 3p-1: 0.40) ( 10 C 3p0 : 0.16) ( 11 C 3s : 0.21) ( 11 C 4s : 0.88) ( 11 C 3p+1: -0.94) ( 11 C 3p-1: 0.40) ( 17 H 2s : 0.17) ( 26 H 2s : -0.17) ( 27 H 2s : -0.17) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.02081 a.u. ( 1 C 3s : -0.26) ( 1 C 4s : -2.76) ( 1 C 3p-1: 0.85) ( 1 C 3p0 : -1.14) ( 2 C 4s : -0.50) ( 2 C 3p+1: -1.53) ( 2 C 3p-1: 0.81) ( 2 C 3p0 : 1.35) ( 3 C 3s : -0.15) ( 3 C 4s : -6.96) ( 3 C 3p+1: -0.32) ( 3 C 3p-1: 1.22) ( 3 C 3p0 : -2.96) ( 4 C 3s : 0.31) ( 4 C 4s : 14.52) ( 4 C 3p+1: -0.44) ( 4 C 3p-1: 3.10) ( 5 C 3s : -0.15) ( 5 C 4s : -6.96) ( 5 C 3p+1: 0.56) ( 5 C 3p-1: 1.43) ( 5 C 3p0 : 2.83) ( 6 C 4s : -0.50) ( 6 C 3p+1: -1.87) ( 6 C 3p-1: 0.73) ( 6 C 3p0 : -0.89) ( 7 N 4s : -0.76) ( 7 N 3p+1: -0.30) ( 7 N 3p-1: 0.50) ( 8 O 4s : -0.76) ( 9 C 3s : -0.26) ( 9 C 4s : -2.76) ( 9 C 3p+1: 0.23) ( 9 C 3p-1: 0.93) ( 9 C 3p0 : 1.05) ( 10 C 4s : 3.86) ( 10 C 3p+1: -0.92) ( 10 C 3p-1: 0.80) ( 10 C 3p0 : 0.31) ( 11 C 4s : 3.86) ( 11 C 3p+1: -0.98) ( 11 C 3p-1: 0.79) ( 14 H 2s : 0.18) ( 18 H 2s : -0.20) ( 21 H 2s : 0.18) Ground State Dipole Moment ---------------------------- X : 0.394389 a.u. 1.002438 Debye Y : -1.089172 a.u. -2.768398 Debye Z : -0.020809 a.u. -0.052892 Debye Total : 1.158564 a.u. 2.944777 Debye !========================================================================================================================! ! VeloxChem execution completed at Fri May 9 11:40:34 2025. ! !========================================================================================================================! ! Total execution time is 47.31 sec. ! !========================================================================================================================! ! Rinkevicius, Z.; Li, X.; Vahtras, O.; Ahmadzadeh, K.; Brand, M.; Ringholm, M.; ! ! List, N. H.; Scheurer, M.; Scott, M.; Dreuw, A.; Norman, P. ! ! VeloxChem: A Python-driven Density-functional Theory Program for Spectroscopy ! ! Simulations in High-performance Computing Environments. ! ! WIREs Comput Mol Sci 2020, 10 (5), e1457. ! !========================================================================================================================!