!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Mon Jun 15 10:02:39 2026. ! !========================================================================================================================! * Info * Using 32 OpenMP threads per MPI process. * Info * Reading input file bithio-freeze.inp... * Info * @jobs * Info * task: optimize * Info * @end * Info * @method_settings * Info * xcfun: b3lyp * Info * basis: def2-svp * Info * @end * Info * @optimize * Info * constraints: * Info * set dihedral 1 3 4 2 90.0 * Info * freeze distance 3 4 * Info * @end Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.619800000000 -1.380800000000 0.366300000000 S -1.619800000000 1.380700000000 0.366300000000 C 0.709200000000 0.018100000000 -0.016300000000 C -0.709200000000 -0.018100000000 -0.016300000000 C 1.515600000000 1.098300000000 -0.300100000000 C -1.515700000000 -1.098200000000 -0.300100000000 C 2.899400000000 0.773100000000 -0.202400000000 C -2.899400000000 -0.773100000000 -0.202400000000 C 3.097800000000 -0.543000000000 0.152500000000 C -3.097800000000 0.543000000000 0.152500000000 H 1.155300000000 2.081800000000 -0.575400000000 H -1.155300000000 -2.081800000000 -0.575300000000 H 3.708300000000 1.468500000000 -0.385100000000 H -3.708300000000 -1.468500000000 -0.385100000000 H 4.040000000000 -1.052800000000 0.295900000000 H -4.040100000000 1.052900000000 0.295900000000 Molecular charge : 0 Spin multiplicity : 1 Number of atoms : 16 Number of alpha electrons : 43 Number of beta electrons : 43 * Info * Reading basis set from file: /home/linares/miniconda3/envs/vlxsrc/lib/python3.13/site-packages/veloxchem/basis/DEF2-SVP Molecular Basis (Atomic Basis) ================================ Basis: DEF2-SVP Atom Contracted GTOs Primitive GTOs S (4S,3P,1D) (10S,7P,1D) C (3S,2P,1D) (7S,4P,1D) H (2S,1P) (4S,1P) Contracted Basis Functions : 178 Primitive Basis Functions : 306 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 * Info * Nuclear repulsion energy: 637.4306554720 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 (v7.0.0). 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 240889 points generated in 0.14 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 0.02 sec. * Info * Starting Reduced Basis SCF calculation... * Info * ...done. SCF energy in reduced basis set: -1100.742705995394 a.u. Time: 0.68 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 -1104.346215865131 0.0000000000 0.48887839 0.02576548 0.00000000 2 -1104.355179745198 -0.0089638801 0.42236749 0.01996072 0.46593993 3 -1104.378709420833 -0.0235296756 0.10367210 0.00516924 0.22834078 4 -1104.379963666647 -0.0012542458 0.03481195 0.00239393 0.05707375 5 -1104.380104330585 -0.0001406639 0.01314144 0.00088203 0.01911273 6 -1104.380129307572 -0.0000249770 0.00155957 0.00005538 0.00698430 7 -1104.380129663662 -0.0000003561 0.00061683 0.00002920 0.00133127 8 -1104.380129711715 -0.0000000481 0.00018101 0.00000956 0.00031150 9 -1104.380129716018 -0.0000000043 0.00006422 0.00000280 0.00010097 10 -1104.380129716578 -0.0000000006 0.00002005 0.00000090 0.00003525 11 -1104.380129716635 -0.0000000001 0.00000430 0.00000018 0.00001207 12 -1104.380129716638 -0.0000000000 0.00000114 0.00000005 0.00000441 13 -1104.380129716638 0.0000000000 0.00000023 0.00000001 0.00000103 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 13 iterations. Time: 7.39 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3801297166 a.u. Electronic Energy : -1741.8107851886 a.u. Nuclear Repulsion Energy : 637.4306554720 a.u. ------------------------------------ Gradient Norm : 0.0000002260 a.u. Ground State Information ------------------------ Charge of Molecule : 0.0 Multiplicity (2S+1) : 1 Magnetic Quantum Number (M_S) : 0.0 Spin Restricted Orbitals ------------------------ Molecular Orbital No. 39: -------------------------- Occupation: 2.000 Energy: -0.34592 a.u. ( 1 S 4s : 0.15) ( 1 S 2p-1: -0.26) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.15) ( 2 S 2p-1: 0.26) ( 2 S 3p-1: 0.29) ( 3 C 1p-1: 0.16) ( 4 C 1p-1: -0.16) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.27573 a.u. ( 3 C 1p0 : -0.24) ( 3 C 2p0 : -0.17) ( 4 C 1p0 : -0.24) ( 4 C 2p0 : -0.17) ( 7 C 1p0 : 0.17) ( 8 C 1p0 : 0.17) ( 9 C 1p0 : 0.25) ( 9 C 2p0 : 0.18) ( 10 C 1p0 : 0.25) ( 10 C 2p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.26005 a.u. ( 1 S 2p0 : -0.24) ( 1 S 3p0 : -0.33) ( 2 S 2p0 : 0.24) ( 2 S 3p0 : 0.33) ( 5 C 1p0 : 0.20) ( 6 C 1p0 : -0.20) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : -0.20) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25648 a.u. ( 1 S 2p0 : -0.25) ( 1 S 3p0 : -0.34) ( 2 S 2p0 : -0.25) ( 2 S 3p0 : -0.34) ( 5 C 1p0 : 0.21) ( 6 C 1p0 : 0.21) ( 7 C 1p0 : 0.20) ( 8 C 1p0 : 0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.20944 a.u. ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.20) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.20) ( 5 C 1p0 : 0.20) ( 6 C 1p0 : -0.20) ( 9 C 1p0 : -0.26) ( 9 C 2p0 : -0.22) ( 10 C 1p0 : 0.26) ( 10 C 2p0 : 0.22) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04554 a.u. ( 1 S 2p0 : -0.15) ( 1 S 3p0 : -0.32) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.32) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.25) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.25) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.25) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.25) ( 9 C 1p0 : 0.25) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.25) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00766 a.u. ( 1 S 3p0 : 0.33) ( 2 S 3p0 : -0.33) ( 3 C 3s : -0.16) ( 3 C 1p0 : -0.21) ( 3 C 2p-1: -0.16) ( 3 C 2p0 : -0.27) ( 4 C 3s : 0.16) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : 0.27) ( 7 C 1p0 : 0.25) ( 7 C 2p0 : 0.35) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.35) ( 9 C 1p0 : -0.25) ( 9 C 2p-1: -0.16) ( 9 C 2p0 : -0.36) ( 10 C 1p0 : 0.25) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.36) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03486 a.u. ( 1 S 3p+1: -0.55) ( 2 S 3p+1: 0.55) ( 3 C 3s : -0.63) ( 3 C 2p+1: -0.24) ( 4 C 3s : -0.62) ( 4 C 2p+1: 0.24) ( 5 C 2p+1: -0.23) ( 5 C 2p-1: -0.17) ( 5 C 2p0 : 0.31) ( 6 C 1p0 : 0.15) ( 6 C 2p+1: 0.23) ( 6 C 2p-1: 0.17) ( 6 C 2p0 : 0.31) ( 7 C 1p0 : -0.20) ( 7 C 2p0 : -0.35) ( 8 C 1p0 : -0.20) ( 8 C 2p0 : -0.35) ( 9 C 3s : 0.54) ( 9 C 2p+1: -0.15) ( 9 C 2p0 : 0.24) ( 10 C 3s : 0.54) ( 10 C 2p+1: 0.15) ( 10 C 2p0 : 0.24) ( 12 H 2s : 0.15) ( 15 H 2s : -0.17) ( 16 H 2s : -0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03758 a.u. ( 1 S 4s : -0.17) ( 1 S 2p+1: 0.16) ( 1 S 3p+1: 0.66) ( 1 S 3p-1: -0.29) ( 2 S 4s : 0.17) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.66) ( 2 S 3p-1: -0.29) ( 3 C 3s : 0.60) ( 3 C 1p-1: -0.21) ( 3 C 2p-1: -0.34) ( 4 C 3s : -0.60) ( 4 C 1p-1: -0.21) ( 4 C 2p-1: -0.34) ( 5 C 2p0 : 0.22) ( 6 C 3s : 0.15) ( 6 C 2p0 : -0.22) ( 7 C 3s : 0.23) ( 7 C 2p-1: -0.19) ( 8 C 3s : -0.23) ( 8 C 2p-1: -0.19) ( 9 C 3s : -0.63) ( 10 C 3s : 0.64) ( 11 H 2s : 0.38) ( 12 H 2s : -0.38) ( 15 H 2s : 0.21) ( 16 H 2s : -0.21) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05862 a.u. ( 1 S 3p+1: 0.46) ( 2 S 3p+1: -0.46) ( 3 C 3s : 0.25) ( 3 C 2p-1: -0.25) ( 4 C 3s : 0.25) ( 4 C 2p-1: 0.25) ( 5 C 1p0 : 0.21) ( 5 C 2p-1: 0.17) ( 5 C 2p0 : 0.32) ( 6 C 1p0 : 0.21) ( 6 C 2p-1: -0.17) ( 6 C 2p0 : 0.32) ( 7 C 1p0 : -0.22) ( 7 C 2p-1: -0.16) ( 7 C 2p0 : -0.37) ( 8 C 1p0 : -0.22) ( 8 C 2p-1: 0.16) ( 8 C 2p0 : -0.37) ( 9 C 3s : -0.47) ( 9 C 2p-1: 0.21) ( 9 C 2p0 : 0.21) ( 10 C 3s : -0.47) ( 10 C 2p-1: -0.21) ( 10 C 2p0 : 0.21) ( 15 H 2s : 0.25) ( 16 H 2s : 0.25) Ground State Dipole Moment ---------------------------- X : -0.000009 a.u. -0.000022 Debye Y : 0.000030 a.u. 0.000077 Debye Z : -0.070795 a.u. -0.179942 Debye Total : 0.070795 a.u. 0.179942 Debye Optimization Driver Setup =========================== Coordinate System : TRIC Constraints : Yes Max. Number of Steps : 300 Transition State : No IRC : No Hessian : never * Info * Using geomeTRIC for geometry optimization. L.-P. Wang and C.C. Song, J. Chem. Phys. 2016, 144, 214108 * Info * Reading molecular geometry from checkpoint file... Optimization Step 0 ===================== * Info * Computing energy and gradient... SCF Gradient Driver Setup =========================== Gradient Type : Analytical Molecular Geometry (Angstroms) -------------------------------- Atom Coordinate X Coordinate Y Coordinate Z S 1.619800000000 -1.380800000000 0.366300000000 S -1.619800000000 1.380700000000 0.366300000000 C 0.709200000000 0.018100000000 -0.016300000000 C -0.709200000000 -0.018100000000 -0.016300000000 C 1.515600000000 1.098300000000 -0.300100000000 C -1.515700000000 -1.098200000000 -0.300100000000 C 2.899400000000 0.773100000000 -0.202400000000 C -2.899400000000 -0.773100000000 -0.202400000000 C 3.097800000000 -0.543000000000 0.152500000000 C -3.097800000000 0.543000000000 0.152500000000 H 1.155300000000 2.081800000000 -0.575400000000 H -1.155300000000 -2.081800000000 -0.575300000000 H 3.708300000000 1.468500000000 -0.385100000000 H -3.708300000000 -1.468500000000 -0.385100000000 H 4.040000000000 -1.052800000000 0.295900000000 H -4.040100000000 1.052900000000 0.295900000000 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.004918602409 0.012996535125 -0.004427135090 S 0.004921035780 -0.013063482940 -0.004442963171 C -0.007604413390 -0.013660334051 0.004314892019 C 0.007605170063 0.013661186573 0.004314924327 C -0.014759668365 0.002415614310 -0.002346784496 C 0.014648403856 -0.002270933303 -0.002318432896 C 0.004589547348 0.007563771706 -0.002776790290 C -0.004520464258 -0.007578890789 -0.002776920117 C -0.006426679668 -0.008010032000 0.003109131983 C 0.006524293967 0.007958104698 0.003094274954 H 0.004298483622 -0.003773269336 0.001569855942 H -0.004268709921 0.003713697130 0.001558276801 H -0.004439578199 -0.004043454774 0.001073647532 H 0.004437226515 0.004044558009 0.001074028445 H -0.005178297603 0.003119365379 -0.000520898573 H 0.005092179976 -0.003072461176 -0.000508966908 *** Time spent in gradient calculation: 5.60 sec *** * Info * Energy : -1104.3801297166 a.u. * Info * Gradient : 1.125389e-02 a.u. (RMS) * Info * 1.621990e-02 a.u. (Max) * Info * Time : 6.35 sec Optimization Step 1 ===================== * 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 S 1.575371876296 -1.297442164934 0.549634475113 S -1.575375395875 1.297342883086 0.549621942636 C 0.709409469337 0.005492572077 -0.146665938908 C -0.709409868153 -0.005489325053 -0.146666030074 C 1.534954330231 1.060427947045 -0.467836277180 C -1.535052741387 -1.060326419678 -0.467821324990 C 2.906285487326 0.757967020212 -0.226392930590 C -2.906284912527 -0.757964278646 -0.226400292025 C 3.071229508557 -0.497205979971 0.316709215900 C -3.071232289449 0.497206835044 0.316705098826 H 1.197782266365 2.007115056012 -0.871563421806 H -1.197776852733 -2.007123542523 -0.871468186925 H 3.728662829051 1.432365387536 -0.426866649542 H -3.728660900615 -1.432363388014 -0.426877107981 H 3.996550304037 -0.973581262084 0.608384850794 H -3.996653108210 0.973678660679 0.608402882289 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.006086613134 0.014358542652 -0.001040169537 S 0.006087161076 -0.014422543218 -0.001065916376 C -0.010814656430 -0.018012519063 -0.000404942724 C 0.010815844957 0.018012647103 -0.000403390122 C -0.014079070069 0.004477413524 0.000931085868 C 0.013971748529 -0.004337622271 0.000984286149 C 0.004624889630 0.006524244246 -0.004323859462 C -0.004555808451 -0.006538729188 -0.004330985889 C -0.006073527015 -0.007474788690 0.001257021270 C 0.006168599704 0.007426303377 0.001227351328 H 0.004394169154 -0.003254920270 0.002908215569 H -0.004365870244 0.003196908005 0.002888359913 H -0.004645020420 -0.003727812589 0.001629194962 H 0.004642736788 0.003728894977 0.001629880467 H -0.005381916531 0.002989739987 -0.000977931153 H 0.005297327671 -0.002945759224 -0.000952538244 *** Time spent in gradient calculation: 5.80 sec *** * Info * Energy : -1104.3772838980 a.u. * Info * Gradient : 1.222318e-02 a.u. (RMS) * Info * 2.101430e-02 a.u. (Max) * Info * Time : 12.84 sec Optimization Step 2 ===================== * 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 S 1.530658952851 -1.231149248283 0.648110055727 S -1.530664914269 1.231050455904 0.648089980046 C 0.709420412755 -0.003830190179 -0.218557219042 C -0.709420664680 0.003834872155 -0.218557383022 C 1.548663087847 1.033308356161 -0.561102181129 C -1.548759994638 -1.033206464282 -0.561078573656 C 2.906943938745 0.747546990700 -0.238749586339 C -2.906943411016 -0.747542116180 -0.238760996036 C 3.041321483955 -0.461328194391 0.408199697291 C -3.041325834122 0.461329697316 0.408193323365 H 1.231275321748 1.953156249722 -1.036521337307 H -1.231267426063 -1.953169714474 -1.036429351177 H 3.739752576425 1.406179930190 -0.448324259138 H -3.739750208097 -1.406175843276 -0.448340581518 H 3.949565588857 -0.912229613583 0.782349403231 H -3.949668907261 0.912324833601 0.782377827355 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.008075330858 0.016020335223 0.000375955080 S 0.008074270507 -0.016082186552 0.000344738324 C -0.012669339659 -0.020559172061 -0.002184780346 C 0.012670897662 0.020558715836 -0.002182446700 C -0.014065633172 0.006340522601 0.002587034769 C 0.013961445768 -0.006204240632 0.002654317124 C 0.004538039806 0.005769753208 -0.005021471473 C -0.004469099256 -0.005783686914 -0.005032657066 C -0.005812973733 -0.007566839614 0.000025215896 C 0.005906040550 0.007520820972 -0.000012746629 H 0.004294796387 -0.002935276670 0.003606132492 H -0.004267704023 0.002878353755 0.003581605714 H -0.004832957739 -0.003481689598 0.001911630009 H 0.004830716774 0.003482732703 0.001912494486 H -0.005530999974 0.002858478257 -0.001311545356 H 0.005447784647 -0.002816669190 -0.001278596448 *** Time spent in gradient calculation: 5.91 sec *** * Info * Energy : -1104.3733320105 a.u. * Info * Gradient : 1.342761e-02 a.u. (RMS) * Info * 2.424821e-02 a.u. (Max) * Info * Time : 13.12 sec Optimization Step 3 ===================== * 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 S 1.610395988332 -1.191238952683 0.767288348855 S -1.610294583331 1.191214461551 0.767226708279 C 0.708786777021 -0.029529426781 -0.165739727804 C -0.708852077795 0.029376920096 -0.165786372303 C 1.586162574881 0.945973500659 -0.606012744440 C -1.586262419134 -0.946120582691 -0.606078081193 C 2.952175912976 0.715465815756 -0.264752219812 C -2.952197158810 -0.715370477474 -0.264758081955 C 3.132060117336 -0.426669012301 0.478519568771 C -3.132004955293 0.426789827907 0.478528364466 H 1.254109125840 1.812625746335 -1.179323249719 H -1.254265570280 -1.812830162692 -1.179338107513 H 3.775427404607 1.368886023795 -0.558815868250 H -3.775541497268 -1.368681936454 -0.558798358852 H 4.060162740477 -0.845310226255 0.867733192806 H -4.060059886619 0.845520563020 0.867739151942 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000227252207 0.015797646503 -0.004573233810 S 0.000217581547 -0.015789850239 -0.004569235938 C -0.040048786547 -0.021267145063 -0.004762660565 C 0.040023451105 0.021276889170 -0.004763223403 C -0.004553834792 -0.002251010614 0.004948337172 C 0.004538709175 0.002201077322 0.004917694802 C -0.000018824436 -0.000527577269 0.001081314275 C 0.000060183214 0.000540925967 0.001081383950 C 0.008195258747 -0.003576327182 0.002101816357 C -0.008200116594 0.003595274732 0.002119114796 H 0.000856271326 -0.000340424464 0.000209850176 H -0.000851573563 0.000336618144 0.000208782003 H 0.000574323058 -0.000498342047 0.000634929351 H -0.000570786002 0.000500421998 0.000634457163 H 0.001123007448 0.000820385695 0.000348074507 H -0.001117624027 -0.000818590179 0.000348834673 *** Time spent in gradient calculation: 5.60 sec *** * Info * Energy : -1104.3750850246 a.u. * Info * Gradient : 1.763629e-02 a.u. (RMS) * Info * 4.559473e-02 a.u. (Max) * Info * Time : 12.83 sec Optimization Step 4 ===================== * 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 S 1.589880660722 -1.150925275868 0.882902941181 S -1.589968883530 1.151017453294 0.882941343398 C 0.709351489744 -0.010062138786 -0.130235151259 C -0.709365663497 0.010184756539 -0.130183583163 C 1.597305589207 0.919374656956 -0.658887918523 C -1.597307579908 -0.919307399982 -0.658830093010 C 2.956526629190 0.707000858565 -0.290882520405 C -2.956607663385 -0.707073709469 -0.290882472407 C 3.099279468692 -0.377563942395 0.540783871947 C -3.099292855528 0.377517767842 0.540784202829 H 1.260471824775 1.730629242825 -1.313140960103 H -1.260428592274 -1.730484383374 -1.313074874341 H 3.794056437895 1.320761659003 -0.640642356726 H -3.794121192380 -1.320856515527 -0.640650036674 H 4.026033410786 -0.786302597014 0.952449970578 H -4.026006866638 0.786197332033 0.952417359845 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.001952451076 -0.002489687747 0.003925146745 S 0.001955178243 0.002507426624 0.003935996440 C -0.040800953258 -0.012006379856 -0.001872923138 C 0.040829769538 0.012023850049 -0.001856283067 C 0.006414807761 0.001807692394 0.001885195346 C -0.006398050955 -0.001828249981 0.001871735011 C 0.000910566203 0.002282510612 0.000103180441 C -0.000976036076 -0.002318758502 0.000085455906 C -0.003657396082 0.003166974626 -0.001160700169 C 0.003652388960 -0.003148131774 -0.001145859469 H -0.000459295604 0.001344139548 -0.002197944790 H 0.000446126419 -0.001318560858 -0.002178649865 H 0.002507944411 0.001668035889 -0.001430027161 H -0.002512773562 -0.001670240107 -0.001432073573 H 0.002035991926 -0.000864211361 0.000745588237 H -0.001995774254 0.000843657340 0.000725101167 *** Time spent in gradient calculation: 5.63 sec *** * Info * Energy : -1104.3765063879 a.u. * Info * Gradient : 1.557726e-02 a.u. (RMS) * Info * 4.260386e-02 a.u. (Max) * Info * Time : 12.86 sec Optimization Step 5 ===================== * 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 S 1.599957302108 -1.093591860655 0.975868253060 S -1.600024404586 1.093570685393 0.975836513452 C 0.709311790719 0.012512100050 -0.077676345930 C -0.709328643203 -0.012550852329 -0.077685919492 C 1.575746296678 0.913951426771 -0.671205701825 C -1.575705884650 -0.914020898687 -0.671237570580 C 2.933380485289 0.673956112170 -0.319216146165 C -2.933316564553 -0.673867738136 -0.319159088419 C 3.110012350501 -0.370588534578 0.554073034657 C -3.110149150000 0.370661165212 0.554101117328 H 1.229780023526 1.698331226461 -1.349970746298 H -1.229792171619 -1.698395036315 -1.350004133162 H 3.765773722622 1.258667742354 -0.717952521968 H -3.765701072867 -1.258583701835 -0.717897498681 H 4.043718148006 -0.773712778201 0.949610807094 H -4.043860943328 0.773760891118 0.949587185616 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.001281345810 -0.001711513909 0.005826114836 S -0.001300965102 0.001690592125 0.005812038307 C -0.035061904321 -0.005021637957 -0.005126658875 C 0.035055333143 0.005011631147 -0.005126012680 C 0.002909710309 0.008723298926 -0.003275044637 C -0.002866372106 -0.008777190981 -0.003320816214 C -0.008348118739 -0.004497634422 0.003398170851 C 0.008395532892 0.004547699622 0.003433443575 C 0.002616884079 0.000401776138 0.000922064227 C -0.002697485694 -0.000376900964 0.000949449623 H -0.001270674485 0.000855069442 -0.001554095918 H 0.001270462346 -0.000846944125 -0.001548750087 H 0.000000933760 0.000209020208 -0.000557529101 H 0.000005429833 -0.000203683986 -0.000553447501 H 0.000830288093 -0.001459798317 0.000376165798 H -0.000820400693 0.001456239802 0.000372571082 *** Time spent in gradient calculation: 5.83 sec *** * Info * Energy : -1104.3765673035 a.u. * Info * Gradient : 1.384335e-02 a.u. (RMS) * Info * 3.578878e-02 a.u. (Max) * Info * Time : 12.70 sec Optimization Step 6 ===================== * 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 S 1.617270631652 -1.075052447407 1.009413997724 S -1.617280334293 1.075070137967 1.009404712546 C 0.709379998281 0.007432907472 -0.044988882579 C -0.709404127379 -0.007425774578 -0.044996846930 C 1.573573630062 0.890458303318 -0.657003064175 C -1.573600237498 -0.890441846696 -0.656991326215 C 2.944241196372 0.667450496543 -0.342220335635 C -2.944265030122 -0.667440954494 -0.342209307227 C 3.119642632466 -0.366564235270 0.542695065515 C -3.119663446455 0.366581018771 0.542682105910 H 1.216328141160 1.666265588976 -1.334753311798 H -1.216365742582 -1.666255905357 -1.334754604129 H 3.767300885239 1.246271217369 -0.761593590843 H -3.767321790778 -1.246277462899 -0.761567337901 H 4.055068506336 -0.765025108617 0.931203775711 H -4.055106069066 0.765048914945 0.931195210530 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000673918548 0.001114140690 0.004231395192 S -0.000667470931 -0.001114257091 0.004231922779 C -0.035695243171 -0.004852901720 -0.006599989864 C 0.035688119687 0.004846924633 -0.006607358321 C 0.000693511564 0.001400779725 0.002867591031 C -0.000694024531 -0.001385522577 0.002880455249 C -0.000516916258 0.000058545297 0.000018352577 C 0.000518442223 -0.000054965476 0.000022437254 C 0.000041546772 0.000514335506 -0.000355893312 C -0.000031357406 -0.000526747368 -0.000369109565 H -0.000190944068 -0.000857621157 0.000344707097 H 0.000192085974 0.000853644653 0.000340207926 H -0.000614245798 -0.000403636377 0.000168441658 H 0.000614020045 0.000403047322 0.000168898371 H -0.000820975688 -0.000234003515 -0.000660602143 H 0.000809532056 0.000238234667 -0.000656349598 *** Time spent in gradient calculation: 5.79 sec *** * Info * Energy : -1104.3772224422 a.u. * Info * Gradient : 1.310816e-02 a.u. (RMS) * Info * 3.662323e-02 a.u. (Max) * Info * Time : 12.38 sec Optimization Step 7 ===================== * 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 S 1.630849319391 -1.050009457480 1.054765048108 S -1.630869913343 1.050039779837 1.054760029102 C 0.709286658067 0.013728998278 -0.004590494926 C -0.709309925194 -0.013708162611 -0.004591516501 C 1.568037168198 0.864313549461 -0.666959282706 C -1.568064680977 -0.864292038247 -0.666938135354 C 2.944557235597 0.647378176061 -0.366596226151 C -2.944587771795 -0.647373945852 -0.366595451479 C 3.128351076893 -0.356442132834 0.550931475693 C -3.128369879565 0.356448855581 0.550922453385 H 1.204053453978 1.621919483874 -1.361918649327 H -1.204084295347 -1.621908208778 -1.361903300192 H 3.762971161882 1.213282134998 -0.812468686703 H -3.762993855592 -1.213295595577 -0.812461291915 H 4.068012767739 -0.736923914704 0.948136492079 H -4.068043016397 0.736932583253 0.948137474311 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000630079781 0.000417261051 0.002416260877 S -0.000624945545 -0.000414163570 0.002418640940 C -0.036425833967 -0.002881043219 -0.004494814375 C 0.036423540472 0.002877454210 -0.004499947280 C -0.000129565686 -0.000064771175 0.002312911429 C 0.000125775630 0.000079230754 0.002327798305 C 0.000837662270 0.000049119158 -0.000563159066 C -0.000841163386 -0.000050039286 -0.000565270340 C -0.000281942675 0.000650261107 0.000064424746 C 0.000294473305 -0.000661041500 0.000054029663 H -0.000107931209 -0.000549817135 0.000404837975 H 0.000108687771 0.000545582852 0.000400507928 H -0.000397422500 -0.000258839788 0.000207266184 H 0.000396916068 0.000257875730 0.000206917106 H -0.000558673804 0.000015593604 -0.000341190524 H 0.000550342929 -0.000012659897 -0.000337728753 *** Time spent in gradient calculation: 5.88 sec *** * Info * Energy : -1104.3775857839 a.u. * Info * Gradient : 1.308528e-02 a.u. (RMS) * Info * 3.681501e-02 a.u. (Max) * Info * Time : 12.68 sec Optimization Step 8 ===================== * 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 S 1.655668500645 -1.006186514931 1.131753294537 S -1.655690586598 1.006203004894 1.131752821177 C 0.708801844002 0.029559278941 0.071432668037 C -0.708828117273 -0.029554064456 0.071428521350 C 1.550082303521 0.833765352593 -0.668963656756 C -1.550109984912 -0.833761068568 -0.668964534163 C 2.934369630303 0.618975426652 -0.400016588334 C -2.934396840576 -0.618969081845 -0.400007933521 C 3.141931059486 -0.351645778725 0.547999963497 C -3.141955098289 0.351668064399 0.547992948255 H 1.171564666117 1.563595775171 -1.386834189107 H -1.171600781492 -1.563600441984 -1.386831568970 H 3.742389089285 1.162498677139 -0.892341590838 H -3.742415538004 -1.162500593369 -0.892325156911 H 4.092267812344 -0.716680194929 0.936601812751 H -4.092287130198 0.716713546038 0.936594206676 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000151435220 0.000119824544 0.001290349183 S -0.000151833649 -0.000117785247 0.001293913205 C -0.036732626286 -0.000496451530 -0.001149762022 C 0.036732190959 0.000495294388 -0.001151833005 C -0.000446269972 -0.000662731288 -0.000002614483 C 0.000447344466 0.000662624585 -0.000004813435 C 0.000588024910 0.000173921717 0.000427748885 C -0.000588341132 -0.000174898970 0.000429343302 C -0.000436572729 -0.000255588679 -0.000648937907 C 0.000435774820 0.000256451090 -0.000650460678 H -0.000015889839 0.000173735030 0.000045267556 H 0.000015641951 -0.000174323793 0.000044807857 H -0.000016653902 0.000142861192 0.000099163149 H 0.000017015367 -0.000143346179 0.000099155167 H 0.000051192202 -0.000101479798 -0.000067388444 H -0.000050434568 0.000101899450 -0.000067241921 *** Time spent in gradient calculation: 5.84 sec *** * Info * Energy : -1104.3778152400 a.u. * Info * Gradient : 1.301203e-02 a.u. (RMS) * Info * 3.675397e-02 a.u. (Max) * Info * Time : 13.21 sec Optimization Step 9 ===================== * 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 S 1.658328603340 -1.005824003003 1.135295309317 S -1.658365318253 1.005848248264 1.135290164116 C 0.708933333201 0.026310223856 0.076576914595 C -0.708953375910 -0.026285267042 0.076582845433 C 1.548834203338 0.827088997223 -0.670531957078 C -1.548857466564 -0.827069846655 -0.670516256292 C 2.933275647354 0.613210870982 -0.404411140750 C -2.933305655914 -0.613210120023 -0.404409533374 C 3.143698703300 -0.347485555258 0.553347225190 C -3.143728330295 0.347488115768 0.553347210137 H 1.169383157739 1.551870215850 -1.392931388142 H -1.169400474224 -1.551853012488 -1.392908783991 H 3.740147220246 1.152696859161 -0.903177838107 H -3.740170477340 -1.152704708972 -0.903178303473 H 4.094715293599 -0.705897632619 0.946339414394 H -4.094744293602 0.705896271467 0.946340114095 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000160955164 -0.000024466063 0.000002738959 S -0.000161540543 0.000024493729 0.000002055669 C -0.036991344075 -0.001771195217 -0.000143561890 C 0.036996417327 0.001770979869 -0.000142643987 C -0.000301700881 -0.000079249289 0.000073377117 C 0.000300973756 0.000082438142 0.000076802892 C 0.000165257129 -0.000290648124 -0.000099683060 C -0.000169968376 0.000288318663 -0.000102458639 C -0.000064030457 0.000157613032 0.000167249733 C 0.000064925161 -0.000158385944 0.000167433945 H 0.000081427731 0.000103920864 -0.000048221500 H -0.000082006481 -0.000103171262 -0.000047326784 H 0.000013762939 0.000021911987 -0.000049163298 H -0.000014226382 -0.000021997326 -0.000049529422 H 0.000077270382 0.000103769629 0.000088341881 H -0.000076175149 -0.000104331958 0.000087843902 *** Time spent in gradient calculation: 5.77 sec *** * Info * Energy : -1104.3778296114 a.u. * Info * Gradient : 1.309609e-02 a.u. (RMS) * Info * 3.703906e-02 a.u. (Max) * Info * Time : 12.49 sec Optimization Step 10 ====================== * 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 S 1.658462161511 -1.003047075298 1.138724618954 S -1.658479978737 1.003059077615 1.138712879923 C 0.708908064861 0.026844029550 0.078114485653 C -0.708937331127 -0.026853578595 0.078108290716 C 1.548525973660 0.826572263707 -0.670344142958 C -1.548552877017 -0.826585116513 -0.670348859612 C 2.933004096243 0.613427944552 -0.404412134475 C -2.933023007888 -0.613406695480 -0.404403030848 C 3.143664091004 -0.347560930093 0.553075984743 C -3.143692118232 0.347588874035 0.553076325862 H 1.168082984673 1.549751587788 -1.393680548327 H -1.168121307194 -1.549776812584 -1.393679735475 H 3.739751537271 1.151982684386 -0.904239095307 H -3.739775715599 -1.151956231231 -0.904226198681 H 4.094701902703 -0.707504598845 0.944389492251 H -4.094727282713 0.707544184330 0.944386157615 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000078206674 0.000125154525 0.000201308405 S -0.000080200241 -0.000125290640 0.000201162127 C -0.036949402403 -0.001705820052 -0.000264699163 C 0.036945734039 0.001704645968 -0.000266300750 C -0.000163839137 -0.000145915122 0.000061659881 C 0.000166319580 0.000140323655 0.000056117207 C 0.000159991740 -0.000004607886 -0.000007290479 C -0.000152816435 0.000009562140 -0.000002933478 C -0.000057172967 -0.000002753871 -0.000000196624 C 0.000051869953 0.000004341094 0.000001750847 H 0.000045430725 0.000025994121 0.000000192278 H -0.000044839007 -0.000026637405 -0.000000366250 H -0.000008730023 0.000014040202 -0.000008024844 H 0.000009636560 -0.000013633388 -0.000007718090 H 0.000016647044 0.000037578302 0.000009053036 H -0.000016839365 -0.000036976994 0.000009708016 *** Time spent in gradient calculation: 6.02 sec *** * Info * Energy : -1104.3778309018 a.u. * Info * Gradient : 1.307788e-02 a.u. (RMS) * Info * 3.698970e-02 a.u. (Max) * Info * Time : 11.76 sec Optimization Step 11 ====================== * 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 S 1.658554111829 -1.001356682751 1.141163996636 S -1.658593000045 1.001396339183 1.141178302435 C 0.708903553217 0.027159579280 0.079660002010 C -0.708920602138 -0.027095969012 0.079678465990 C 1.548180011809 0.826051145498 -0.670224508762 C -1.548212716317 -0.825993318481 -0.670184402563 C 2.932602473619 0.612671879874 -0.404837562361 C -2.932659787621 -0.612704469991 -0.404850878214 C 3.143666010513 -0.347353671168 0.553573606174 C -3.143671272550 0.347328628514 0.553564058407 H 1.167061065571 1.548021505337 -1.394380495977 H -1.167066442107 -1.547952456448 -1.394335601535 H 3.739334675994 1.150067421275 -0.905916246118 H -3.739379856582 -1.150122494714 -0.905928098567 H 4.094751655872 -0.707723027371 0.944316903520 H -4.094757990831 0.707684178547 0.944315552557 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000018432482 0.000171656298 0.000209681747 S -0.000011948859 -0.000167105089 0.000214018714 C -0.036911882167 -0.001742860855 -0.000237059386 C 0.036922552749 0.001746151874 -0.000234337550 C -0.000043244297 -0.000024251508 0.000022489428 C 0.000033959559 0.000042625410 0.000041131919 C 0.000031628104 0.000002162380 0.000005675005 C -0.000057556794 -0.000019656038 -0.000010384762 C -0.000005218155 -0.000014202239 -0.000008376292 C 0.000027202246 0.000007299264 -0.000016122934 H 0.000009789757 0.000000940292 0.000006066506 H -0.000012086488 0.000000572780 0.000007586654 H -0.000010535483 -0.000000638288 -0.000001757128 H 0.000007699938 -0.000001027163 -0.000003341563 H -0.000002302156 0.000005881757 -0.000005155584 H 0.000003515025 -0.000007556644 -0.000006898064 *** Time spent in gradient calculation: 5.92 sec *** * Info * Energy : -1104.3778297425 a.u. * Info * Gradient : 1.306743e-02 a.u. (RMS) * Info * 3.696456e-02 a.u. (Max) * Info * Time : 11.44 sec Optimization Step 12 ====================== * 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 S 1.658487880078 -1.000909967389 1.142238954496 S -1.658494455305 1.000865185043 1.142178531306 C 0.708893953710 0.026971825362 0.080332303841 C -0.708937487803 -0.027092966839 0.080287935233 C 1.548160856552 0.825344536275 -0.670243241278 C -1.548158882455 -0.825469524962 -0.670325139738 C 2.932571713094 0.612233529016 -0.404844956969 C -2.932504827505 -0.612116932766 -0.404785649177 C 3.143575540558 -0.347277075207 0.554120838060 C -3.143675058652 0.347391805234 0.554144332256 H 1.166797268873 1.546716008695 -1.394869038269 H -1.166866271751 -1.546886458807 -1.394947915789 H 3.739356188483 1.149252718562 -0.906266588370 H -3.739313351895 -1.149095873502 -0.906202829078 H 4.094633220460 -0.707611101964 0.944960990797 H -4.094735241695 0.707764068398 0.944950880006 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000023433631 0.000176588134 0.000188256980 S 0.000003575422 -0.000192694952 0.000173273615 C -0.036926226257 -0.001804579047 -0.000169190936 C 0.036901105708 0.001794166493 -0.000176058863 C 0.000028853691 -0.000022844535 0.000013991681 C -0.000001839997 -0.000025731061 -0.000035623823 C 0.000026261332 0.000046382422 -0.000013226609 C 0.000046817111 0.000003534120 0.000033057363 C -0.000029266161 -0.000000631781 -0.000021567376 C -0.000036139044 0.000020380458 0.000000355994 H -0.000001028573 -0.000007685204 0.000003092227 H 0.000007678231 0.000003452195 -0.000001080026 H 0.000001472758 0.000001960781 -0.000002391424 H 0.000006424737 0.000002920571 0.000002265792 H -0.000006089795 -0.000000992764 -0.000008507683 H 0.000001814433 0.000005799892 -0.000003592748 *** Time spent in gradient calculation: 6.21 sec *** * Info * Energy : -1104.3778289415 a.u. * Info * Gradient : 1.306694e-02 a.u. (RMS) * Info * 3.697068e-02 a.u. (Max) * Info * Time : 12.16 sec Optimization Step 13 ====================== * 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 S 1.658357343562 -1.000764306602 1.142872168090 S -1.658369626953 1.000817657769 1.142889121306 C 0.708908053614 0.026913769602 0.080783651231 C -0.708934629283 -0.026856267768 0.080797527443 C 1.548180204291 0.824933043458 -0.670242086312 C -1.548233416345 -0.824878205938 -0.670203360123 C 2.932494381366 0.611626733413 -0.404632902327 C -2.932574608126 -0.611669842283 -0.404659070781 C 3.143592598340 -0.347511999628 0.554696688019 C -3.143560286688 0.347486981649 0.554678868088 H 1.166824269921 1.546058121927 -1.395133070551 H -1.166851335361 -1.545993863865 -1.395087880913 H 3.739382833312 1.148373662955 -0.906193395283 H -3.739463870101 -1.148430714098 -0.906208014528 H 4.094611981867 -0.707821054640 0.945674192900 H -4.094571189958 0.707794027494 0.945674151497 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000023398369 0.000195026917 0.000143152741 S 0.000035581523 -0.000182119199 0.000154873120 C -0.036911735243 -0.001837274220 -0.000123017104 C 0.036918151002 0.001843407871 -0.000121416783 C 0.000036403762 0.000036136052 -0.000050647508 C -0.000051417908 -0.000014321973 -0.000028538345 C -0.000063385994 0.000001053807 0.000024245675 C 0.000025824011 -0.000027653170 -0.000000368323 C 0.000035419819 -0.000007546846 0.000004519544 C 0.000003232974 -0.000003337162 -0.000007572600 H -0.000015212015 -0.000003717112 -0.000005968913 H 0.000011635392 0.000005515587 -0.000004322360 H 0.000002300548 -0.000000639175 0.000002147316 H -0.000006178850 -0.000002182078 -0.000000515186 H 0.000000461389 -0.000008123166 -0.000000665072 H 0.000002330046 0.000005762183 -0.000002957414 *** Time spent in gradient calculation: 6.30 sec *** * Info * Energy : -1104.3778284885 a.u. * Info * Gradient : 1.306801e-02 a.u. (RMS) * Info * 3.696434e-02 a.u. (Max) * Info * Time : 12.49 sec Optimization Step 14 ====================== * 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 S 1.658342208507 -1.000577250484 1.143506779499 S -1.658387253666 1.000608595228 1.143518534381 C 0.708912250684 0.026945040865 0.081188777297 C -0.708928085320 -0.026886038098 0.081206605110 C 1.548223753560 0.824629687834 -0.670106493949 C -1.548249270964 -0.824578688808 -0.670070017951 C 2.932567361023 0.611178769105 -0.404666865817 C -2.932613394213 -0.611202573236 -0.404674388824 C 3.143577463116 -0.347608039395 0.555024863130 C -3.143596716196 0.347588074668 0.555019075890 H 1.166922488091 1.545657028346 -1.395121978486 H -1.166923134239 -1.545595758413 -1.395080967094 H 3.739464942187 1.147692780827 -0.906458152357 H -3.739497116036 -1.147738284576 -0.906466955283 H 4.094589688407 -0.707809244320 0.946118639077 H -4.094612868841 0.707773684592 0.946115909887 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000021785894 0.000177824432 0.000148600716 S 0.000025829912 -0.000176705882 0.000150016527 C -0.036909594237 -0.001803385517 -0.000140863981 C 0.036919925057 0.001805866216 -0.000137898799 C 0.000023260572 0.000026805022 -0.000023035613 C -0.000029567273 -0.000012483447 -0.000008050218 C -0.000034120744 -0.000008588265 -0.000000311638 C 0.000015253435 -0.000003769824 -0.000011880595 C 0.000015554065 0.000004397491 0.000006336131 C -0.000001704880 -0.000008908753 0.000001200966 H -0.000011062351 -0.000000597660 -0.000001863885 H 0.000009441509 0.000001955743 -0.000000450099 H 0.000002120733 0.000000017832 0.000001079220 H -0.000004294492 -0.000001078822 0.000000063477 H -0.000000190782 -0.000003317432 0.000000777597 H 0.000000939033 0.000001962539 -0.000000700442 *** Time spent in gradient calculation: 6.25 sec *** * Info * Energy : -1104.3778283025 a.u. * Info * Gradient : 1.306729e-02 a.u. (RMS) * Info * 3.696432e-02 a.u. (Max) * Info * Time : 11.65 sec Optimization Step 15 ====================== * 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 S 1.658283405848 -1.000738834154 1.144205597992 S -1.658271188585 1.000760571367 1.144183391937 C 0.708902069142 0.026816116857 0.081721815072 C -0.708944548544 -0.026849488081 0.081702662083 C 1.548372258152 0.824168476060 -0.669681226403 C -1.548416103705 -0.824201186546 -0.669703530793 C 2.932738345333 0.610564082663 -0.404312852861 C -2.932767124421 -0.610540437240 -0.404308322067 C 3.143578448386 -0.348055333613 0.555564182184 C -3.143578070563 0.348096401726 0.555559345642 H 1.167282561650 1.545232334454 -1.394770545617 H -1.167348532763 -1.545283860400 -1.394787002714 H 3.739659811886 1.146929081803 -0.906219963337 H -3.739710767124 -1.146887806590 -0.906198121455 H 4.094565240590 -0.708203449625 0.946772268809 H -4.094553372378 0.708271328255 0.946770363564 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000002737458 0.000162341256 0.000158104079 S 0.000004198638 -0.000155719194 0.000163124050 C -0.036927009344 -0.001758415583 -0.000164864426 C 0.036914862100 0.001758289720 -0.000168441734 C -0.000006175124 -0.000007438311 0.000009518941 C 0.000006420619 -0.000001104397 -0.000000071119 C 0.000009722900 -0.000008691734 -0.000012095142 C -0.000003986956 0.000011130657 -0.000009613588 C -0.000001193075 0.000007930668 0.000002595672 C 0.000004009518 -0.000007943290 0.000003050691 H -0.000000452483 0.000003075536 0.000001304536 H 0.000000716008 -0.000004003680 0.000000127235 H 0.000000602829 0.000002344183 -0.000000504011 H 0.000000403622 -0.000002399906 -0.000000560709 H 0.000001799546 0.000004230336 0.000000329147 H -0.000001180410 -0.000003622328 0.000001203769 *** Time spent in gradient calculation: 6.15 sec *** * Info * Energy : -1104.3778282227 a.u. * Info * Gradient : 1.306870e-02 a.u. (RMS) * Info * 3.696922e-02 a.u. (Max) * Info * Time : 11.66 sec Optimization Step 16 ====================== * 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 S 1.657980579708 -1.001196944189 1.145106560943 S -1.658086953154 1.001185153217 1.145116184808 C 0.708933691108 0.026667896533 0.082518839527 C -0.708927914501 -0.026601475918 0.082547392638 C 1.548664790476 0.823654410642 -0.668953878772 C -1.548639893864 -0.823605847085 -0.668915512066 C 2.932974685343 0.609608326672 -0.403562412505 C -2.932961419234 -0.609600016336 -0.403537611071 C 3.143454428584 -0.348985356479 0.556410719207 C -3.143566572366 0.348971887844 0.556425814214 H 1.167903613244 1.544836142338 -1.394101274700 H -1.167853580730 -1.544774481994 -1.394061647620 H 3.740055032066 1.145692885271 -0.905512263789 H -3.739999602001 -1.145721450036 -0.905514311025 H 4.094335284438 -0.709328156964 0.947700426776 H -4.094474164800 0.709274255643 0.947691032176 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000006071699 0.000135672258 0.000176332519 S -0.000016435666 -0.000156322108 0.000159510927 C -0.036916755397 -0.001727773958 -0.000184868490 C 0.036935746062 0.001724233687 -0.000179230433 C -0.000022849124 -0.000013388622 0.000011555566 C 0.000031874002 0.000015835840 0.000015800068 C 0.000029367591 -0.000008751894 -0.000015389447 C -0.000016680867 0.000020708588 -0.000004656865 C -0.000022453855 0.000011375129 -0.000000498288 C -0.000007208702 -0.000004471939 0.000006234579 H 0.000007480342 0.000007067374 -0.000000501905 H -0.000005775301 -0.000006383538 0.000000745971 H -0.000001726261 0.000004506390 -0.000003017915 H 0.000002214859 -0.000002649678 -0.000001248560 H 0.000002115225 0.000008080308 0.000001439084 H -0.000004995465 -0.000007735427 0.000001204667 *** Time spent in gradient calculation: 6.23 sec *** * Info * Energy : -1104.3778281686 a.u. * Info * Gradient : 1.307007e-02 a.u. (RMS) * Info * 3.697640e-02 a.u. (Max) * Info * Time : 11.45 sec * Info * Geometry optimization completed. Final Geometry (Angstroms) ============================ Atom Coordinate X Coordinate Y Coordinate Z S 1.657980579708 -1.001196944189 1.145106560943 S -1.658086953154 1.001185153217 1.145116184808 C 0.708933691108 0.026667896533 0.082518839527 C -0.708927914501 -0.026601475918 0.082547392638 C 1.548664790476 0.823654410642 -0.668953878772 C -1.548639893864 -0.823605847085 -0.668915512066 C 2.932974685343 0.609608326672 -0.403562412505 C -2.932961419234 -0.609600016336 -0.403537611071 C 3.143454428584 -0.348985356479 0.556410719207 C -3.143566572366 0.348971887844 0.556425814214 H 1.167903613244 1.544836142338 -1.394101274700 H -1.167853580730 -1.544774481994 -1.394061647620 H 3.740055032066 1.145692885271 -0.905512263789 H -3.739999602001 -1.145721450036 -0.905514311025 H 4.094335284438 -0.709328156964 0.947700426776 H -4.094474164800 0.709274255643 0.947691032176 Summary of Geometry Optimization ================================== Opt.Step Energy (a.u.) Energy Change (a.u.) Displacement (RMS, Max) ------------------------------------------------------------------------------------- 0 -1104.380129716638 0.000000000000 0.000e+00 0.000e+00 1 -1104.377283898035 0.002845818603 2.014e-01 3.253e-01 2 -1104.373332010474 0.003951887561 1.175e-01 1.903e-01 3 -1104.375085024611 -0.001753014137 1.295e-01 2.010e-01 4 -1104.376506387903 -0.001421363291 9.662e-02 1.576e-01 5 -1104.376567303485 -0.000060915583 6.438e-02 1.103e-01 6 -1104.377222442187 -0.000655138702 3.277e-02 4.496e-02 7 -1104.377585783930 -0.000363341743 4.239e-02 5.975e-02 8 -1104.377815239958 -0.000229456028 6.473e-02 9.500e-02 9 -1104.377829611421 -0.000014371463 1.014e-02 1.516e-02 10 -1104.377830901769 -0.000001290347 2.156e-03 4.391e-03 11 -1104.377829742542 0.000001159227 1.703e-03 2.908e-03 12 -1104.377828941482 0.000000801060 7.784e-04 1.441e-03 13 -1104.377828488524 0.000000452958 4.819e-04 8.842e-04 14 -1104.377828302464 0.000000186060 3.896e-04 6.143e-04 15 -1104.377828222681 0.000000079783 2.265e-04 3.710e-04 16 -1104.377828168591 0.000000054090 1.472e-04 2.766e-04 Statistical Deviation between Optimized Geometry and Initial Geometry ========================================= Internal Coord. RMS deviation Max. deviation ----------------------------------------------------------- Bonds 0.017 Angstrom 0.044 Angstrom Angles 1.369 degree 2.651 degree Dihedrals 19.812 degree 59.866 degree *** Time spent in Optimization Driver: 205.75 sec * Info * Optimization results written to file: bithio-freeze.h5 !========================================================================================================================! ! VeloxChem execution completed at Mon Jun 15 10:06:13 2026. ! !========================================================================================================================! ! Total execution time is 213.99 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. ! !========================================================================================================================!