!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Mar 9 15:44:25 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file Sn2-irc.inp... * Info * @jobs * Info * task: optimize * Info * @end * Info * @method_settings * Info * xcfun: b3lyp * Info * basis: def2-svp * Info * dispersion: yes * Info * @end * Info * @optimize * Info * irc: yes * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z Br -0.441600000000 -0.909100000000 2.110100000000 C -0.249100000000 0.346000000000 0.085300000000 Cl -0.046000000000 1.650700000000 -2.020700000000 H -1.066300000000 -0.155800000000 -0.414600000000 H 0.766500000000 0.036900000000 -0.120700000000 H -0.424800000000 1.305600000000 0.552300000000 Molecular charge : -1 Spin multiplicity : 1 Number of atoms : 6 Number of alpha electrons : 31 Number of beta electrons : 31 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlx-github/lib/python3.12/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs BR (5S,4P,3D) (14S,10P,6D) C (3S,2P,1D) (7S,4P,1D) CL (4S,3P,1D) (10S,7P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 79 Primitive Basis Functions : 155 Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted 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 Dispersion Correction : D4 * Info * Nuclear repulsion energy: 173.2562865501 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 93186 points generated in 0.05 sec. * Info * Using the D4 dispersion correction. E. Caldeweyher, C. Bannwarth, S. Grimme, J. Chem. Phys., 2017, 147, 034112. E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, C. Bannwarth, S. Grimme, J. Chem Phys, 2019, 150, 154122. * 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: -3071.049864842679 a.u. Time: 0.51 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. Iter. | Kohn-Sham Energy | Energy Change | Gradient Norm | Max. Gradient | Density Change -------------------------------------------------------------------------------------------- 1 -3073.864484255628 0.0000000000 0.34604892 0.03328199 0.00000000 2 -3073.858847755878 0.0056364997 0.37253513 0.03842636 0.24880035 3 -3073.879877297556 -0.0210295417 0.03511432 0.00237257 0.14271528 4 -3073.880041833163 -0.0001645356 0.00541183 0.00031643 0.01566267 5 -3073.880043377958 -0.0000015448 0.00503372 0.00028349 0.00609248 6 -3073.880047466106 -0.0000040881 0.00045945 0.00002556 0.00305077 7 -3073.880047499193 -0.0000000331 0.00009488 0.00000714 0.00023978 8 -3073.880047500577 -0.0000000014 0.00001163 0.00000078 0.00004599 9 -3073.880047500601 -0.0000000000 0.00000319 0.00000020 0.00000669 10 -3073.880047500598 0.0000000000 0.00000027 0.00000002 0.00000147 * Info * Checkpoint written to file: Sn2-irc_scf.h5 * Info * SCF results written to file: Sn2-irc.h5 *** SCF converged in 10 iterations. Time: 2.18 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -3073.8800475006 a.u. Electronic Energy : -3247.1302573519 a.u. Nuclear Repulsion Energy : 173.2562865501 a.u. D4 Dispersion Correction : -0.0060766988 a.u. ------------------------------------ Gradient Norm : 0.0000002691 a.u. Ground State Information ------------------------ Charge of Molecule : -1.0 Multiplicity (2S+1) : 1 Magnetic Quantum Number (M_S) : 0.0 Spin Restricted Orbitals ------------------------ Molecular Orbital No. 27: -------------------------- Occupation: 2.000 Energy: -0.08217 a.u. ( 1 Br 2p+1: 0.34) ( 1 Br 3p+1: -0.49) ( 1 Br 4p+1: -0.62) Molecular Orbital No. 28: -------------------------- Occupation: 2.000 Energy: -0.08217 a.u. ( 1 Br 2p-1: -0.29) ( 1 Br 2p0 : -0.17) ( 1 Br 3p-1: 0.42) ( 1 Br 3p0 : 0.25) ( 1 Br 4p-1: 0.54) ( 1 Br 4p0 : 0.32) Molecular Orbital No. 29: -------------------------- Occupation: 2.000 Energy: -0.05230 a.u. ( 3 Cl 1p+1: -0.22) ( 3 Cl 2p+1: -0.36) ( 3 Cl 2p-1: -0.21) ( 3 Cl 2p0 : -0.16) ( 3 Cl 3p+1: -0.54) ( 3 Cl 3p-1: -0.32) ( 3 Cl 3p0 : -0.25) Molecular Orbital No. 30: -------------------------- Occupation: 2.000 Energy: -0.05230 a.u. ( 3 Cl 1p+1: -0.16) ( 3 Cl 1p-1: 0.19) ( 3 Cl 2p+1: -0.27) ( 3 Cl 2p-1: 0.32) ( 3 Cl 2p0 : 0.17) ( 3 Cl 3p+1: -0.40) ( 3 Cl 3p-1: 0.48) ( 3 Cl 3p0 : 0.26) Molecular Orbital No. 31: -------------------------- Occupation: 2.000 Energy: -0.05088 a.u. ( 1 Br 2p0 : 0.17) ( 1 Br 3p-1: 0.15) ( 1 Br 3p0 : -0.24) ( 1 Br 4p-1: 0.20) ( 1 Br 4p0 : -0.33) ( 3 Cl 1p0 : 0.19) ( 3 Cl 2p-1: -0.20) ( 3 Cl 2p0 : 0.32) ( 3 Cl 3p-1: -0.30) ( 3 Cl 3p0 : 0.48) Molecular Orbital No. 32: -------------------------- Occupation: 0.000 Energy: 0.13550 a.u. ( 1 Br 4s : -0.22) ( 1 Br 2p0 : -0.15) ( 1 Br 3p0 : 0.22) ( 1 Br 4p-1: -0.26) ( 1 Br 4p0 : 0.42) ( 2 C 3s : 0.28) ( 2 C 1p-1: -0.30) ( 2 C 1p0 : 0.48) ( 2 C 2p-1: -0.29) ( 2 C 2p0 : 0.47) ( 3 Cl 2p0 : 0.17) ( 3 Cl 3p-1: -0.20) ( 3 Cl 3p0 : 0.32) Molecular Orbital No. 33: -------------------------- Occupation: 0.000 Energy: 0.22262 a.u. ( 1 Br 4s : -0.21) ( 1 Br 5s : 0.17) ( 2 C 2s : -0.20) ( 2 C 3s : -2.71) ( 4 H 2s : 1.25) ( 5 H 2s : 1.25) ( 6 H 2s : 1.25) Molecular Orbital No. 34: -------------------------- Occupation: 0.000 Energy: 0.28802 a.u. ( 2 C 1p-1: 0.30) ( 2 C 1p0 : 0.19) ( 2 C 2p+1: 0.29) ( 2 C 2p-1: 1.07) ( 2 C 2p0 : 0.69) ( 4 H 2s : 1.59) ( 5 H 2s : 0.25) ( 6 H 2s : -1.84) Molecular Orbital No. 35: -------------------------- Occupation: 0.000 Energy: 0.28809 a.u. ( 2 C 1p+1: -0.36) ( 2 C 2p+1: -1.27) ( 2 C 2p-1: 0.30) ( 4 H 2s : -1.20) ( 5 H 2s : 1.98) ( 6 H 2s : -0.77) Molecular Orbital No. 36: -------------------------- Occupation: 0.000 Energy: 0.52496 a.u. ( 1 Br 3s : -0.59) ( 1 Br 4s : 2.08) ( 1 Br 5s : -2.04) ( 1 Br 3p0 : 0.16) Ground State Dipole Moment ---------------------------- *** Warning: Molecule has non-zero charge. Dipole moment will be dependent on the choice of origin. Center of nuclear charge is chosen as the origin. X : -0.140918 a.u. -0.358179 Debye Y : -0.905571 a.u. -2.301732 Debye Z : 1.461852 a.u. 3.715658 Debye Total : 1.725378 a.u. 4.385473 Debye Optimization Driver Setup =========================== Coordinate System : TRIC Constraints : No Max. Number of Steps : 300 Transition State : No IRC : Yes Hessian : first * Info * Using geomeTRIC for geometry optimization. L.-P. Wang and C.C. Song, J. Chem. Phys. 2016, 144, 214108 SCF Hessian Driver Setup ========================== Hessian Type : Analytical * Info * Computing analytical Hessian... Reference: P. Deglmann, F. Furche, R. Ahlrichs, Chem. Phys. Lett. 2002, 362, 511-518. * 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 * CPHF/CPKS integral derivatives computed in 3.62 sec. * Info * CPHF/CPKS right-hand side computed in 3.22 sec. Coupled-Perturbed Kohn-Sham Solver Setup ------------------------------------------ Solver Type : Iterative Subspace Algorithm Max. Number of Iterations : 150 Convergence Threshold : 1.0e-04 Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 * Info * 15 trial vectors in reduced space *** Iteration: 1 * Residuals (Max,Min): 3.90e-01 and 8.02e-02 * Info * 30 trial vectors in reduced space *** Iteration: 2 * Residuals (Max,Min): 5.46e-02 and 1.17e-02 * Info * 45 trial vectors in reduced space *** Iteration: 3 * Residuals (Max,Min): 1.28e-02 and 1.67e-03 * Info * 58 trial vectors in reduced space *** Iteration: 4 * Residuals (Max,Min): 1.32e-03 and 1.83e-04 * Info * 70 trial vectors in reduced space *** Iteration: 5 * Residuals (Max,Min): 6.32e-05 and 1.33e-05 * Info * Checkpoint written to file: Sn2-irc_orbrsp.h5 * Info * Time spent in writing checkpoint file: 0.01 sec *** Coupled-Perturbed Kohn-Sham converged in 5 iterations. Time: 19.47 sec * Info * First order derivative contributions to the Hessian computed in 0.00 sec. * Info * Second order derivative contributions to the Hessian computed in 23.04 sec. *** Time spent in Hessian calculation: 42.53 sec *** * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br -0.441600000000 -0.909100000000 2.110100000000 C -0.249100000000 0.346000000000 0.085300000000 Cl -0.046000000000 1.650700000000 -2.020700000000 H -1.066300000000 -0.155800000000 -0.414600000000 H 0.766500000000 0.036900000000 -0.120700000000 H -0.424800000000 1.305600000000 0.552300000000 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.000028619840 -0.000247720741 0.000389863288 C -0.000005252564 -0.000042867686 -0.000176827781 Cl 0.000064608204 0.000252270461 -0.000412716864 H 0.000045401080 0.000028900324 0.000090219539 H -0.000084899256 0.000037472747 0.000051539972 H -0.000000399323 -0.000020292265 0.000038865429 *** Time spent in gradient calculation: 1.47 sec *** * Info * Energy : -3073.8800475006 a.u. * Info * Gradient : 2.914584e-04 a.u. (RMS) * Info * 4.880060e-04 a.u. (Max) * Info * Time : 1.79 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br -0.433417320310 -0.833953035707 2.046513403579 C -0.263232416922 0.283812935212 0.229099349136 Cl -0.044049762095 1.708949543833 -2.085065109899 H -0.994704716454 -0.146695167822 -0.445273323627 H 0.711465523682 0.034123628860 -0.174255246859 H -0.417851666800 1.319175071745 0.511473377147 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.000250357509 -0.001500088597 0.002613605597 C -0.001308669528 0.010945704670 0.000967378309 Cl -0.000354253723 -0.001865039805 0.003551422334 H 0.009150088621 -0.002526758501 -0.002460478040 H -0.007253563030 -0.004265752786 -0.005064823578 H 0.000018017024 -0.000744580592 0.000328484053 *** Time spent in gradient calculation: 1.52 sec *** * Info * Energy : -3073.8809347209 a.u. * Info * Gradient : 7.539957e-03 a.u. (RMS) * Info * 1.106602e-02 a.u. (Max) * Info * Time : 3.27 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br -0.427926056318 -0.842092393055 2.017699778090 C -0.257857555749 0.272891649272 0.202411273175 Cl -0.037969379253 1.698409157438 -2.116560983732 H -1.056402723586 -0.126496197257 -0.416497863647 H 0.755889498256 0.065558137117 -0.128482819791 H -0.417533211917 1.296830075394 0.524386026472 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br 0.000112660705 0.000936290446 -0.001274606071 C 0.000818017699 0.001905365276 -0.006449959999 Cl -0.000176883260 -0.001370351852 0.002122121282 H -0.001911688699 -0.000133987869 0.001911863236 H 0.001209708725 0.000191379685 0.002414612416 H -0.000039918454 -0.001482502681 0.001210058011 *** Time spent in gradient calculation: 1.45 sec *** * Info * Energy : -3073.8820125749 a.u. * Info * Gradient : 3.491652e-03 a.u. (RMS) * Info * 6.775069e-03 a.u. (Max) * Info * Time : 3.17 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br -0.429205761078 -0.848552576360 2.029886962301 C -0.259424543461 0.271669315263 0.213767068653 Cl -0.038608499583 1.702847979034 -2.118908349778 H -1.045969869465 -0.128140687613 -0.420911640612 H 0.748029259531 0.062201555655 -0.136141658454 H -0.417229089617 1.302214065913 0.519375359482 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.000084060828 -0.000606238270 0.000909398039 C 0.000413166414 0.002910408202 -0.004496022917 Cl -0.000160217470 -0.001186290817 0.001884942786 H -0.000389506850 -0.000329563706 0.000540991482 H 0.000254154027 -0.000249617126 0.000631546599 H -0.000023074600 -0.000495926378 0.000469268286 *** Time spent in gradient calculation: 1.31 sec *** * Info * Energy : -3073.8822439728 a.u. * Info * Gradient : 2.469427e-03 a.u. (RMS) * Info * 5.371723e-03 a.u. (Max) * Info * Time : 3.06 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br -0.429838956711 -0.848971643131 2.036881449782 C -0.261181259860 0.265293139212 0.228796404814 Cl -0.039339625086 1.709914683349 -2.125470511526 H -1.036379014122 -0.129810931548 -0.423414022997 H 0.740211649281 0.058599955106 -0.141225164593 H -0.417137752328 1.301743617974 0.519209901623 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.000188833290 -0.001206339780 0.002044159820 C 0.000084038264 0.003091722418 -0.002806705361 Cl -0.000140500249 -0.000962772131 0.001607412446 H 0.001002799125 -0.000413099378 -0.000439766948 H -0.000700992400 -0.000600388006 -0.000704331883 H -0.000047703477 0.000136658751 0.000239958461 *** Time spent in gradient calculation: 1.31 sec *** * Info * Energy : -3073.8823858126 a.u. * Info * Gradient : 2.215080e-03 a.u. (RMS) * Info * 4.176530e-03 a.u. (Max) * Info * Time : 2.85 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br -0.429272274414 -0.851211450762 2.036635499512 C -0.263151840801 0.255766453947 0.249088725466 Cl -0.039856955676 1.719359078476 -2.139666417594 H -1.030782659835 -0.132093074350 -0.417687745990 H 0.733934815439 0.055609673168 -0.138274896420 H -0.416641035357 1.299682475888 0.517787987588 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.000185820656 -0.001464302867 0.002019140375 C -0.000164699160 0.002864610557 -0.000749054125 Cl -0.000095490489 -0.000633049271 0.001080330927 H 0.001577714437 -0.000488832628 -0.000825060055 H -0.001122847062 -0.000748675291 -0.001275833753 H -0.000003044006 0.000506351243 -0.000282664722 *** Time spent in gradient calculation: 1.46 sec *** * Info * Energy : -3073.8825406587 a.u. * Info * Gradient : 1.992529e-03 a.u. (RMS) * Info * 2.965502e-03 a.u. (Max) * Info * Time : 3.38 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br -0.427687927186 -0.847258919656 2.033016720566 C -0.264671447478 0.238386493336 0.269180597561 Cl -0.040123200615 1.732299127205 -2.163165245507 H -1.031111499651 -0.132025060574 -0.410328948068 H 0.731755426447 0.055266846953 -0.130876655128 H -0.416906390651 1.286646820337 0.527249388551 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.000079889358 -0.000275546055 0.000801744674 C -0.000150830653 -0.000023397029 0.000507643685 Cl -0.000023137317 -0.000139318887 0.000292679197 H 0.001204252753 0.000011019918 -0.000665641580 H -0.000879638752 -0.000242343264 -0.000969578603 H -0.000073374532 0.000652522359 0.000085088865 *** Time spent in gradient calculation: 1.33 sec *** * Info * Energy : -3073.8827030607 a.u. * Info * Gradient : 9.323912e-04 a.u. (RMS) * Info * 1.376018e-03 a.u. (Max) * Info * Time : 3.22 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br -0.426090452690 -0.851332112461 2.025294640827 C -0.264291235609 0.238285200440 0.269134430798 Cl -0.039888963421 1.734795755231 -2.171803109003 H -1.038544133852 -0.132530675732 -0.401713241187 H 0.736307441259 0.056939121473 -0.121901693351 H -0.416511848388 1.286664238548 0.524535089493 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br 0.000025375574 -0.000146784409 -0.000301892898 C 0.000014942284 0.000138898324 0.000260011519 Cl 0.000008927577 -0.000041087028 -0.000009715495 H -0.000193751115 -0.000089977185 0.000190127594 H 0.000112330668 -0.000019358952 0.000205625118 H 0.000029216771 0.000131453339 -0.000279284797 *** Time spent in gradient calculation: 1.49 sec *** * Info * Energy : -3073.8827304333 a.u. * Info * Gradient : 2.694146e-04 a.u. (RMS) * Info * 3.366436e-04 a.u. (Max) * Info * Time : 3.11 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br -0.426103837606 -0.848056630204 2.027272206901 C -0.264028580661 0.237287241738 0.266418899258 Cl -0.040235728465 1.735362824569 -2.171181386738 H -1.038033613154 -0.131282120074 -0.405867286684 H 0.736550819020 0.057728082264 -0.125387925272 H -0.416878487978 1.283816558026 0.528019019072 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.000012263651 0.000090112349 0.000042165456 C 0.000033792413 -0.000234265338 -0.000189427738 Cl 0.000006027187 -0.000022598300 0.000018689668 H -0.000043444733 0.000082012724 0.000018667353 H 0.000029136388 0.000072851577 0.000046740637 H -0.000016407367 -0.000011390117 0.000122709545 *** Time spent in gradient calculation: 1.31 sec *** * Info * Energy : -3073.8827332651 a.u. * Info * Gradient : 1.503382e-04 a.u. (RMS) * Info * 3.031584e-04 a.u. (Max) * Info * Time : 2.98 sec * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z Br -0.425736107310 -0.848727622734 2.026350738718 C -0.264064640891 0.237904200771 0.266592811008 Cl -0.040603036577 1.736057615413 -2.171408579966 H -1.037557502743 -0.131662656974 -0.405774006268 H 0.736146807611 0.057489154775 -0.125815380042 H -0.416771454205 1.284873074206 0.526463704137 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z Br -0.000006090232 0.000004143213 0.000002173084 C -0.000004728074 0.000005267041 0.000025592768 Cl 0.000005617467 -0.000027328777 0.000020306624 H 0.000008642874 0.000001824836 -0.000001979089 H -0.000005807534 -0.000004278531 0.000001369879 H -0.000000625092 -0.000003636505 0.000012960597 *** Time spent in gradient calculation: 1.32 sec *** * Info * Energy : -3073.8827338492 a.u. * Info * Gradient : 1.946060e-05 a.u. (RMS) * Info * 3.450764e-05 a.u. (Max) * Info * Time : 2.91 sec * Info * Geometry optimization completed. Final Geometry (Angstroms) ============================ Atom Coordinate X Coordinate Y Coordinate Z Br -0.425736107310 -0.848727622734 2.026350738718 C -0.264064640891 0.237904200771 0.266592811008 Cl -0.040603036577 1.736057615413 -2.171408579966 H -1.037557502743 -0.131662656974 -0.405774006268 H 0.736146807611 0.057489154775 -0.125815380042 H -0.416771454205 1.284873074206 0.526463704137 Summary of Geometry Optimization ================================== Opt.Step Energy (a.u.) Energy Change (a.u.) Displacement (RMS, Max) ------------------------------------------------------------------------------------- 0 -3073.880047500598 0.000000000000 0.000e+00 0.000e+00 1 -3073.880934720899 -0.000887220301 9.345e-02 1.803e-01 2 -3073.882012574940 -0.001077854041 4.777e-02 7.109e-02 3 -3073.882243972849 -0.000231397909 1.051e-02 1.302e-02 4 -3073.882385812560 -0.000141839711 9.982e-03 1.487e-02 5 -3073.882540658719 -0.000154846159 1.217e-02 1.983e-02 6 -3073.882703060688 -0.000162401969 1.704e-02 3.040e-02 7 -3073.882730433259 -0.000027372571 8.158e-03 1.144e-02 8 -3073.882733265103 -0.000002831844 3.462e-03 5.101e-03 9 -3073.882733849181 -0.000000584078 9.005e-04 1.525e-03 Statistical Deviation between Optimized Geometry and Initial Geometry ========================================= Internal Coord. RMS deviation Max. deviation ----------------------------------------------------------- Bonds 0.153 Angstrom 0.315 Angstrom Angles 10.568 degree 14.053 degree Dihedrals 14.795 degree 18.167 degree *** Time spent in Optimization Driver: 72.55 sec * Info * Optimization results written to file: Sn2-irc.h5 !========================================================================================================================! ! VeloxChem execution completed at Mon Mar 9 15:45:40 2026. ! !========================================================================================================================! ! Total execution time is 75.32 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. ! !========================================================================================================================!