!========================================================================================================================! ! ! ! VELOXCHEM ! ! AN ELECTRONIC STRUCTURE CODE ! ! ! ! Copyright 2018-2025 VeloxChem developers ! !========================================================================================================================! ! VeloxChem execution started at Fri May 9 16:22:22 2025. ! !========================================================================================================================! * 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/vlx-github/lib/python3.12/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 : Restart from Checkpoint Convergence Accelerator : 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 (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 240889 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.417568179942 0.0000000000 0.75002464 0.04493951 0.00000000 2 -1104.378377203296 0.0391909766 0.10153651 0.00518126 0.24443405 3 -1104.375531867821 0.0028453355 0.17901759 0.01038409 0.14932785 4 -1104.380000648164 -0.0044687803 0.03092085 0.00158143 0.08675575 5 -1104.380097381107 -0.0000967329 0.01493603 0.00083564 0.02223031 6 -1104.380126976227 -0.0000295951 0.00420755 0.00020573 0.00929957 7 -1104.380129117309 -0.0000021411 0.00210345 0.00010720 0.00327847 8 -1104.380129702275 -0.0000005850 0.00032574 0.00001174 0.00091679 9 -1104.380129715704 -0.0000000134 0.00007936 0.00000400 0.00024023 10 -1104.380129716615 -0.0000000009 0.00001160 0.00000064 0.00007637 11 -1104.380129716638 -0.0000000000 0.00000213 0.00000007 0.00001048 12 -1104.380129716636 0.0000000000 0.00000137 0.00000007 0.00000198 13 -1104.380129716639 -0.0000000000 0.00000072 0.00000004 0.00000092 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 13 iterations. Time: 7.45 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 : 0.0000007165 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 : -0.000008 a.u. -0.000021 Debye Y : 0.000028 a.u. 0.000072 Debye Z : -0.070794 a.u. -0.179941 Debye Total : 0.070794 a.u. 0.179941 Debye Optimization Driver Setup =========================== Coordinate System : TRIC Constraints : Yes Max. Number of Steps : 300 Transition State : No Hessian : never * Info * Using geomeTRIC for geometry optimization. L.-P. Wang and C.C. Song, J. Chem. Phys. 2016, 144, 214108 * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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 (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 240889 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.380129716639 0.0000000000 0.00000072 0.00000004 0.00000000 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 1 iterations. Time: 0.62 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 : 0.0000007165 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 : -0.000008 a.u. -0.000021 Debye Y : 0.000028 a.u. 0.000072 Debye Z : -0.070794 a.u. -0.179941 Debye Total : 0.070794 a.u. 0.179941 Debye SCF Gradient Driver ===================== 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 -0.004918633918 0.012996488490 -0.004427125423 S 0.004921027731 -0.013063498949 -0.004442968054 C -0.007604400990 -0.013660282310 0.004314878044 C 0.007605199528 0.013661202707 0.004314931392 C -0.014759667570 0.002415620832 -0.002346786741 C 0.014648412681 -0.002270935310 -0.002318431478 C 0.004589533540 0.007563794526 -0.002776796887 C -0.004520488646 -0.007578866951 -0.002776913512 C -0.006426668327 -0.008009988366 0.003109121756 C 0.006524282476 0.007958109944 0.003094277272 H 0.004298494620 -0.003773308560 0.001569867528 H -0.004268705936 0.003713680631 0.001558271652 H -0.004439597883 -0.004043474240 0.001073653250 H 0.004437221029 0.004044549686 0.001074026637 H -0.005178276162 0.003119352999 -0.000520895130 H 0.005092195143 -0.003072470571 -0.000508969846 *** Time spent in gradient calculation: 6.45 sec *** * Info * Energy : -1104.3801297166 a.u. * Info * Gradient : 1.125388e-02 a.u. (RMS) * Info * 1.621993e-02 a.u. (Max) * Info * Time : 7.23 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 638.5788335820 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 241053 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.311583455809 0.0000000000 1.18869515 0.07807813 0.00000000 2 -1104.372107418987 -0.0605239632 0.17687669 0.00652705 0.43296576 3 -1104.368182745050 0.0039246739 0.25544219 0.01270777 0.28747127 4 -1104.376498313193 -0.0083155681 0.07649214 0.00454214 0.14888490 5 -1104.377244085173 -0.0007457720 0.01661612 0.00068563 0.04041426 6 -1104.377270383219 -0.0000262980 0.00978685 0.00034437 0.01249410 7 -1104.377283367749 -0.0000129845 0.00198951 0.00009774 0.00493009 8 -1104.377283831057 -0.0000004633 0.00067132 0.00002949 0.00124317 9 -1104.377283892220 -0.0000000612 0.00019179 0.00000724 0.00041062 10 -1104.377283897839 -0.0000000056 0.00003596 0.00000143 0.00013709 11 -1104.377283898018 -0.0000000002 0.00001221 0.00000051 0.00003156 12 -1104.377283898037 -0.0000000000 0.00000309 0.00000011 0.00000660 13 -1104.377283898039 -0.0000000000 0.00000091 0.00000004 0.00000176 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 13 iterations. Time: 7.42 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3772838980 a.u. Electronic Energy : -1742.9561174800 a.u. Nuclear Repulsion Energy : 638.5788335820 a.u. ------------------------------------ Gradient Norm : 0.0000009085 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: -0.34783 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.24) ( 1 S 3p-1: -0.26) ( 2 S 4s : 0.16) ( 2 S 2p-1: 0.24) ( 2 S 3p-1: 0.26) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26682 a.u. ( 3 C 1p0 : -0.22) ( 3 C 2p0 : -0.16) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : 0.18) ( 9 C 1p0 : 0.23) ( 9 C 2p0 : 0.17) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25803 a.u. ( 1 S 2p0 : 0.22) ( 1 S 3p0 : 0.31) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.15) ( 2 S 3p0 : 0.31) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.16) ( 7 C 1p0 : -0.17) ( 8 C 1p0 : -0.17) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25734 a.u. ( 1 S 2p0 : -0.22) ( 1 S 3p-1: -0.16) ( 1 S 3p0 : -0.31) ( 2 S 2p0 : 0.22) ( 2 S 3p-1: -0.16) ( 2 S 3p0 : 0.31) ( 5 C 1p0 : 0.20) ( 6 C 1p0 : -0.20) ( 7 C 1p0 : 0.19) ( 8 C 1p0 : -0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21510 a.u. ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.19) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.19) ( 5 C 1p0 : 0.18) ( 6 C 1p0 : -0.18) ( 9 C 1p0 : -0.25) ( 9 C 2p0 : -0.21) ( 10 C 1p0 : 0.25) ( 10 C 2p0 : 0.21) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.04090 a.u. ( 1 S 3p-1: -0.20) ( 1 S 3p0 : -0.28) ( 2 S 3p-1: 0.20) ( 2 S 3p0 : -0.28) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.26) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.26) ( 5 C 1p0 : -0.19) ( 5 C 2p0 : -0.22) ( 6 C 1p0 : -0.19) ( 6 C 2p0 : -0.22) ( 9 C 1p0 : 0.23) ( 9 C 2p0 : 0.29) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.29) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: 0.00044 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.37) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.37) ( 3 C 1p0 : -0.22) ( 3 C 2p-1: -0.23) ( 3 C 2p0 : -0.28) ( 4 C 1p0 : 0.22) ( 4 C 2p-1: -0.23) ( 4 C 2p0 : 0.28) ( 7 C 1p0 : 0.19) ( 7 C 2p0 : 0.27) ( 8 C 1p0 : -0.19) ( 8 C 2p0 : -0.27) ( 9 C 1p0 : -0.22) ( 9 C 2p-1: -0.22) ( 9 C 2p0 : -0.28) ( 10 C 1p0 : 0.22) ( 10 C 2p-1: -0.22) ( 10 C 2p0 : 0.28) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03197 a.u. ( 1 S 4s : 0.21) ( 1 S 3p+1: -0.60) ( 1 S 3p-1: 0.27) ( 1 S 3p0 : -0.15) ( 2 S 4s : -0.21) ( 2 S 3p+1: -0.60) ( 2 S 3p-1: 0.27) ( 2 S 3p0 : 0.15) ( 3 C 3s : -0.74) ( 3 C 1p-1: 0.19) ( 3 C 2p-1: 0.31) ( 4 C 3s : 0.74) ( 4 C 1p-1: 0.19) ( 4 C 2p-1: 0.31) ( 5 C 2p0 : -0.25) ( 6 C 2p0 : 0.25) ( 7 C 3s : -0.16) ( 7 C 2p-1: 0.23) ( 7 C 2p0 : 0.20) ( 8 C 3s : 0.15) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.21) ( 9 C 3s : 0.51) ( 9 C 2p0 : -0.17) ( 10 C 3s : -0.51) ( 10 C 2p0 : 0.17) ( 11 H 2s : -0.19) ( 12 H 2s : 0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03616 a.u. ( 1 S 3p+1: -0.48) ( 2 S 3p+1: 0.48) ( 3 C 3s : -0.66) ( 3 C 2p+1: -0.23) ( 4 C 3s : -0.66) ( 4 C 2p+1: 0.23) ( 5 C 3s : 0.24) ( 5 C 1p0 : 0.16) ( 5 C 2p+1: -0.25) ( 5 C 2p0 : 0.37) ( 6 C 3s : 0.24) ( 6 C 1p0 : 0.16) ( 6 C 2p+1: 0.25) ( 6 C 2p0 : 0.37) ( 7 C 1p0 : -0.23) ( 7 C 2p0 : -0.43) ( 8 C 1p0 : -0.23) ( 8 C 2p0 : -0.43) ( 9 C 3s : 0.53) ( 9 C 1p0 : 0.16) ( 9 C 2p+1: -0.17) ( 9 C 2p0 : 0.25) ( 10 C 3s : 0.53) ( 10 C 1p0 : 0.16) ( 10 C 2p+1: 0.17) ( 10 C 2p0 : 0.25) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05857 a.u. ( 1 S 3p+1: 0.54) ( 2 S 3p+1: -0.54) ( 3 C 2s : 0.17) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.30) ( 4 C 2s : 0.17) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.30) ( 5 C 1p0 : 0.19) ( 5 C 2p0 : 0.29) ( 6 C 1p0 : 0.19) ( 6 C 2p0 : 0.29) ( 7 C 1p0 : -0.17) ( 7 C 2p-1: -0.20) ( 7 C 2p0 : -0.27) ( 8 C 1p0 : -0.17) ( 8 C 2p-1: 0.20) ( 8 C 2p0 : -0.27) ( 9 C 2s : -0.16) ( 9 C 3s : -0.62) ( 9 C 2p-1: 0.24) ( 10 C 2s : -0.16) ( 10 C 3s : -0.62) ( 10 C 2p-1: -0.24) ( 15 H 2s : 0.34) ( 16 H 2s : 0.34) Ground State Dipole Moment ---------------------------- X : 0.000008 a.u. 0.000020 Debye Y : 0.000030 a.u. 0.000075 Debye Z : 0.008307 a.u. 0.021115 Debye Total : 0.008307 a.u. 0.021115 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.575371876410 -1.297442164930 0.549634475112 S -1.575375395858 1.297342883102 0.549621942654 C 0.709409469296 0.005492571981 -0.146665938873 C -0.709409868194 -0.005489325113 -0.146666030061 C 1.534954330215 1.060427947018 -0.467836277165 C -1.535052741446 -1.060326419688 -0.467821324977 C 2.906285487378 0.757967020192 -0.226392930581 C -2.906284912532 -0.757964278636 -0.226400292044 C 3.071229508616 -0.497205979998 0.316709215903 C -3.071232289458 0.497206835071 0.316705098811 H 1.197782266309 2.007115056060 -0.871563421821 H -1.197776852807 -2.007123542514 -0.871468186896 H 3.728662829136 1.432365387570 -0.426866649553 H -3.728660900625 -1.432363387978 -0.426877108012 H 3.996550304065 -0.973581262089 0.608384850777 H -3.996653108254 0.973678660739 0.608402882266 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.006086617534 0.014358549665 -0.001040171795 S 0.006087166362 -0.014422548185 -0.001065917907 C -0.010814658736 -0.018012534612 -0.000404938532 C 0.010815845920 0.018012660269 -0.000403387016 C -0.014079066952 0.004477412466 0.000931087183 C 0.013971744943 -0.004337621565 0.000984287270 C 0.004624896465 0.006524245165 -0.004323858798 C -0.004555814066 -0.006538730774 -0.004330985647 C -0.006073532970 -0.007474787176 0.001257019845 C 0.006168605296 0.007426299864 0.001227349099 H 0.004394167329 -0.003254915780 0.002908212846 H -0.004365868899 0.003196905470 0.002888358058 H -0.004645021599 -0.003727812950 0.001629195029 H 0.004642739050 0.003728896394 0.001629880868 H -0.005381914053 0.002989739388 -0.000977930807 H 0.005297324687 -0.002945758236 -0.000952537662 *** Time spent in gradient calculation: 6.33 sec *** * Info * Energy : -1104.3772838980 a.u. * Info * Gradient : 1.222318e-02 a.u. (RMS) * Info * 2.101431e-02 a.u. (Max) * Info * Time : 13.90 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 640.3306254106 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 241103 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.349245884428 0.0000000000 0.69895862 0.03261426 0.00000000 2 -1104.371964794165 -0.0227189097 0.08944520 0.00336779 0.25248215 3 -1104.370529630874 0.0014351633 0.14195272 0.00738781 0.15866369 4 -1104.373138206373 -0.0026085755 0.03781041 0.00205338 0.08205238 5 -1104.373321641201 -0.0001834348 0.00836136 0.00034292 0.02174669 6 -1104.373327922913 -0.0000062817 0.00522642 0.00019930 0.00614957 7 -1104.373331434393 -0.0000035115 0.00134061 0.00005421 0.00249440 8 -1104.373331656180 -0.0000002218 0.00038957 0.00001574 0.00077804 9 -1104.373331677802 -0.0000000216 0.00009717 0.00000389 0.00025336 10 -1104.373331679267 -0.0000000015 0.00001923 0.00000088 0.00007578 11 -1104.373331679318 -0.0000000001 0.00000647 0.00000028 0.00001659 12 -1104.373331679324 -0.0000000000 0.00000157 0.00000006 0.00000341 13 -1104.373331679324 0.0000000000 0.00000047 0.00000002 0.00000088 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 13 iterations. Time: 7.65 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3733316793 a.u. Electronic Energy : -1744.7039570900 a.u. Nuclear Repulsion Energy : 640.3306254106 a.u. ------------------------------------ Gradient Norm : 0.0000004666 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: -0.34876 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.22) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : 0.17) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.22) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : 0.17) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26175 a.u. ( 1 S 3p0 : -0.18) ( 2 S 3p0 : -0.18) ( 3 C 1p0 : -0.16) ( 4 C 1p0 : -0.16) ( 7 C 1p0 : 0.22) ( 8 C 1p0 : 0.22) ( 9 C 1p0 : 0.18) ( 10 C 1p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25768 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p-1: 0.19) ( 1 S 3p0 : 0.22) ( 2 S 2p0 : 0.15) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.22) ( 5 C 1p0 : -0.22) ( 5 C 2p0 : -0.16) ( 6 C 1p0 : -0.22) ( 6 C 2p0 : -0.16) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25541 a.u. ( 1 S 2p0 : -0.21) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : -0.29) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.29) ( 5 C 1p0 : 0.19) ( 6 C 1p0 : -0.19) ( 7 C 1p0 : 0.18) ( 8 C 1p0 : -0.18) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.21936 a.u. ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.18) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.18) ( 5 C 1p0 : 0.16) ( 6 C 1p0 : -0.16) ( 9 C 1p0 : -0.23) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.23) ( 10 C 2p0 : 0.19) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03836 a.u. ( 1 S 3p-1: -0.25) ( 1 S 3p0 : -0.24) ( 2 S 3p-1: 0.25) ( 2 S 3p0 : -0.24) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.27) ( 5 C 1p0 : -0.17) ( 5 C 2p0 : -0.20) ( 6 C 1p0 : -0.17) ( 6 C 2p0 : -0.20) ( 9 C 1p0 : 0.22) ( 9 C 2p0 : 0.28) ( 10 C 1p0 : 0.22) ( 10 C 2p0 : 0.28) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.00574 a.u. ( 1 S 2p0 : 0.17) ( 1 S 3p0 : 0.39) ( 2 S 2p0 : -0.17) ( 2 S 3p0 : -0.39) ( 3 C 1p-1: -0.17) ( 3 C 1p0 : -0.21) ( 3 C 2p-1: -0.26) ( 3 C 2p0 : -0.26) ( 4 C 1p-1: -0.17) ( 4 C 1p0 : 0.21) ( 4 C 2p-1: -0.26) ( 4 C 2p0 : 0.26) ( 7 C 1p0 : 0.16) ( 7 C 2p0 : 0.22) ( 8 C 1p0 : -0.16) ( 8 C 2p0 : -0.22) ( 9 C 1p0 : -0.21) ( 9 C 2p-1: -0.23) ( 9 C 2p0 : -0.24) ( 10 C 1p0 : 0.21) ( 10 C 2p-1: -0.23) ( 10 C 2p0 : 0.24) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03024 a.u. ( 1 S 4s : 0.20) ( 1 S 3p+1: -0.57) ( 1 S 3p-1: 0.25) ( 1 S 3p0 : -0.17) ( 2 S 4s : -0.20) ( 2 S 3p+1: -0.57) ( 2 S 3p-1: 0.25) ( 2 S 3p0 : 0.17) ( 3 C 3s : -0.78) ( 3 C 1p-1: 0.17) ( 3 C 2p-1: 0.28) ( 4 C 3s : 0.78) ( 4 C 1p-1: 0.17) ( 4 C 2p-1: 0.28) ( 5 C 2p0 : -0.23) ( 6 C 2p0 : 0.23) ( 7 C 2p-1: 0.25) ( 7 C 2p0 : 0.21) ( 8 C 2p-1: 0.25) ( 8 C 2p0 : -0.21) ( 9 C 3s : 0.48) ( 9 C 2p0 : -0.18) ( 10 C 3s : -0.48) ( 10 C 2p0 : 0.18) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03761 a.u. ( 1 S 3p+1: -0.42) ( 1 S 3p0 : -0.16) ( 2 S 3p+1: 0.42) ( 2 S 3p0 : -0.16) ( 3 C 3s : -0.68) ( 3 C 2p+1: -0.23) ( 3 C 2p0 : -0.15) ( 4 C 3s : -0.68) ( 4 C 2p+1: 0.23) ( 4 C 2p0 : -0.15) ( 5 C 3s : 0.36) ( 5 C 1p0 : 0.17) ( 5 C 2p+1: -0.27) ( 5 C 2p0 : 0.41) ( 6 C 3s : 0.36) ( 6 C 1p0 : 0.17) ( 6 C 2p+1: 0.27) ( 6 C 2p0 : 0.41) ( 7 C 1p0 : -0.24) ( 7 C 2p0 : -0.46) ( 8 C 1p0 : -0.24) ( 8 C 2p0 : -0.46) ( 9 C 3s : 0.51) ( 9 C 1p0 : 0.16) ( 9 C 2p+1: -0.17) ( 9 C 2p0 : 0.24) ( 10 C 3s : 0.51) ( 10 C 1p0 : 0.16) ( 10 C 2p+1: 0.17) ( 10 C 2p0 : 0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05698 a.u. ( 1 S 3p+1: 0.58) ( 2 S 3p+1: -0.58) ( 3 C 2s : 0.18) ( 3 C 3s : 0.30) ( 3 C 2p-1: -0.31) ( 4 C 2s : 0.18) ( 4 C 3s : 0.30) ( 4 C 2p-1: 0.31) ( 5 C 1p0 : 0.17) ( 5 C 2p0 : 0.26) ( 6 C 1p0 : 0.17) ( 6 C 2p0 : 0.26) ( 7 C 2p-1: -0.21) ( 7 C 2p0 : -0.20) ( 8 C 2p-1: 0.21) ( 8 C 2p0 : -0.20) ( 9 C 2s : -0.18) ( 9 C 3s : -0.67) ( 9 C 2p-1: 0.24) ( 10 C 2s : -0.18) ( 10 C 3s : -0.67) ( 10 C 2p-1: -0.24) ( 15 H 2s : 0.38) ( 16 H 2s : 0.38) Ground State Dipole Moment ---------------------------- X : 0.000016 a.u. 0.000040 Debye Y : 0.000029 a.u. 0.000073 Debye Z : 0.048619 a.u. 0.123578 Debye Total : 0.048619 a.u. 0.123578 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.530655643875 -1.231148552335 0.648109244833 S -1.530661609109 1.231049757873 0.648089168286 C 0.709420416934 -0.003829485685 -0.218558392115 C -0.709420668074 0.003834172358 -0.218558554912 C 1.548661942118 1.033309552034 -0.561102921456 C -1.548758848944 -1.033207651780 -0.561079310034 C 2.906942238953 0.747547591074 -0.238749259370 C -2.906941708269 -0.747542718844 -0.238760669066 C 3.041317861585 -0.461328006296 0.408200057491 C -3.041322213536 0.461329504976 0.408193683080 H 1.231274787518 1.953157266575 -1.036521922495 H -1.231266887057 -1.953170725942 -1.036429934535 H 3.739751189397 1.406179733929 -0.448322794764 H -3.739748814619 -1.406175653273 -0.448339118386 H 3.949560939606 -0.912229739049 0.782350519622 H -3.949664267298 0.912324955504 0.782378945903 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.008075657771 0.016020550311 0.000375834964 S 0.008074598093 -0.016082404044 0.000344616729 C -0.012668306361 -0.020559111295 -0.002184472871 C 0.012669863032 0.020558653339 -0.002182139568 C -0.014065991442 0.006340673425 0.002586938079 C 0.013961799980 -0.006204382927 0.002654225122 C 0.004538192374 0.005770127559 -0.005021659508 C -0.004469248299 -0.005784061625 -0.005032845731 C -0.005813435999 -0.007567071862 0.000025259052 C 0.005906507849 0.007521048723 -0.000012706680 H 0.004294923481 -0.002935474502 0.003606258063 H -0.004267830227 0.002878549231 0.003581730049 H -0.004833235605 -0.003481862585 0.001911674932 H 0.004830994859 0.003482906047 0.001912539548 H -0.005531328040 0.002858589176 -0.001311661297 H 0.005448107681 -0.002816777632 -0.001278710278 *** Time spent in gradient calculation: 6.58 sec *** * Info * Energy : -1104.3733316793 a.u. * Info * Gradient : 1.342771e-02 a.u. (RMS) * Info * 2.424759e-02 a.u. (Max) * Info * Time : 14.40 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 632.2089753710 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 241552 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.304813615716 0.0000000000 0.66745823 0.03508490 0.00000000 2 -1104.373603047584 -0.0687894319 0.09176293 0.00288431 0.25724356 3 -1104.372759216581 0.0008438310 0.12805224 0.00486055 0.12679702 4 -1104.374919936646 -0.0021607201 0.03439409 0.00169764 0.06534466 5 -1104.375058944295 -0.0001390076 0.01380244 0.00070867 0.02081338 6 -1104.375076484889 -0.0000175406 0.00786776 0.00032565 0.00904526 7 -1104.375084794825 -0.0000083099 0.00143758 0.00005543 0.00407770 8 -1104.375085081476 -0.0000002867 0.00051818 0.00002084 0.00116809 9 -1104.375085119776 -0.0000000383 0.00009383 0.00000389 0.00026824 10 -1104.375085121006 -0.0000000012 0.00002204 0.00000090 0.00007414 11 -1104.375085121067 -0.0000000001 0.00000996 0.00000035 0.00001766 12 -1104.375085121080 -0.0000000000 0.00000216 0.00000008 0.00000478 13 -1104.375085121080 -0.0000000000 0.00000064 0.00000003 0.00000172 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 13 iterations. Time: 7.52 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3750851211 a.u. Electronic Energy : -1736.5840604921 a.u. Nuclear Repulsion Energy : 632.2089753710 a.u. ------------------------------------ Gradient Norm : 0.0000006405 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: -0.33960 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.21) ( 1 S 2p0 : 0.17) ( 1 S 3p-1: -0.23) ( 1 S 3p0 : 0.19) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.21) ( 2 S 2p0 : 0.17) ( 2 S 3p-1: 0.23) ( 2 S 3p0 : 0.19) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.25959 a.u. ( 1 S 2p0 : -0.16) ( 1 S 3p0 : -0.22) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.22) ( 7 C 1p0 : 0.21) ( 8 C 1p0 : 0.21) ( 9 C 1p0 : 0.15) ( 10 C 1p0 : 0.15) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25589 a.u. ( 1 S 3p-1: 0.19) ( 1 S 3p0 : 0.17) ( 2 S 3p-1: -0.19) ( 2 S 3p0 : 0.17) ( 3 C 1p0 : -0.15) ( 4 C 1p0 : -0.15) ( 5 C 1p0 : -0.21) ( 5 C 2p0 : -0.15) ( 6 C 1p0 : -0.21) ( 6 C 2p0 : -0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.25298 a.u. ( 1 S 2p0 : -0.21) ( 1 S 3p-1: -0.20) ( 1 S 3p0 : -0.29) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: -0.20) ( 2 S 3p0 : 0.29) ( 5 C 1p0 : 0.18) ( 6 C 1p0 : -0.18) ( 7 C 1p0 : 0.17) ( 8 C 1p0 : -0.17) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22741 a.u. ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.18) ( 4 C 1p0 : -0.23) ( 4 C 2p0 : -0.18) ( 9 C 1p0 : -0.22) ( 9 C 2p0 : -0.18) ( 10 C 1p0 : 0.22) ( 10 C 2p0 : 0.18) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03977 a.u. ( 1 S 3p-1: -0.27) ( 1 S 3p0 : -0.20) ( 2 S 3p-1: 0.27) ( 2 S 3p0 : -0.20) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.27) ( 5 C 1p0 : -0.16) ( 5 C 2p0 : -0.19) ( 6 C 1p0 : -0.16) ( 6 C 2p0 : -0.19) ( 9 C 1p0 : 0.21) ( 9 C 2p0 : 0.27) ( 10 C 1p0 : 0.21) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.01636 a.u. ( 1 S 4s : -0.17) ( 1 S 2p0 : 0.17) ( 1 S 3p0 : 0.39) ( 2 S 4s : 0.17) ( 2 S 2p0 : -0.17) ( 2 S 3p0 : -0.39) ( 3 C 1p-1: -0.19) ( 3 C 1p0 : -0.18) ( 3 C 2p-1: -0.28) ( 3 C 2p0 : -0.20) ( 4 C 1p-1: -0.19) ( 4 C 1p0 : 0.18) ( 4 C 2p-1: -0.28) ( 4 C 2p0 : 0.20) ( 7 C 2p0 : 0.19) ( 8 C 2p0 : -0.19) ( 9 C 1p0 : -0.20) ( 9 C 2p-1: -0.25) ( 9 C 2p0 : -0.20) ( 10 C 1p0 : 0.20) ( 10 C 2p-1: -0.25) ( 10 C 2p0 : 0.20) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03571 a.u. ( 1 S 4s : 0.20) ( 1 S 3p+1: -0.55) ( 1 S 3p-1: 0.24) ( 2 S 4s : -0.20) ( 2 S 3p+1: -0.55) ( 2 S 3p-1: 0.24) ( 3 C 3s : -0.78) ( 3 C 1p-1: 0.16) ( 3 C 2p-1: 0.21) ( 3 C 2p0 : -0.15) ( 4 C 3s : 0.78) ( 4 C 1p-1: 0.16) ( 4 C 2p-1: 0.21) ( 4 C 2p0 : 0.15) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.21) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.21) ( 7 C 1p-1: 0.15) ( 7 C 2p+1: -0.16) ( 7 C 2p-1: 0.29) ( 7 C 2p0 : 0.20) ( 8 C 1p-1: 0.15) ( 8 C 2p+1: -0.16) ( 8 C 2p-1: 0.29) ( 8 C 2p0 : -0.20) ( 9 C 3s : 0.44) ( 9 C 2p0 : -0.22) ( 10 C 3s : -0.44) ( 10 C 2p0 : 0.22) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03860 a.u. ( 1 S 3p+1: -0.34) ( 2 S 3p+1: 0.34) ( 3 C 3s : -0.61) ( 3 C 2p+1: -0.22) ( 3 C 2p-1: -0.17) ( 4 C 3s : -0.61) ( 4 C 2p+1: 0.22) ( 4 C 2p-1: 0.17) ( 5 C 3s : 0.36) ( 5 C 1p0 : 0.18) ( 5 C 2p+1: -0.25) ( 5 C 2p0 : 0.43) ( 6 C 3s : 0.36) ( 6 C 1p0 : 0.18) ( 6 C 2p+1: 0.25) ( 6 C 2p0 : 0.43) ( 7 C 3s : -0.16) ( 7 C 1p0 : -0.25) ( 7 C 2p0 : -0.48) ( 8 C 3s : -0.16) ( 8 C 1p0 : -0.25) ( 8 C 2p0 : -0.48) ( 9 C 3s : 0.42) ( 9 C 1p0 : 0.17) ( 9 C 2p+1: -0.15) ( 9 C 2p-1: 0.16) ( 9 C 2p0 : 0.24) ( 10 C 3s : 0.42) ( 10 C 1p0 : 0.17) ( 10 C 2p+1: 0.15) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.24) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05996 a.u. ( 1 S 2p+1: 0.15) ( 1 S 3p+1: 0.65) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.65) ( 3 C 2s : 0.18) ( 3 C 3s : 0.36) ( 3 C 2p+1: 0.16) ( 3 C 2p-1: -0.28) ( 4 C 2s : 0.18) ( 4 C 3s : 0.36) ( 4 C 2p+1: -0.16) ( 4 C 2p-1: 0.28) ( 5 C 2p-1: 0.16) ( 5 C 2p0 : 0.19) ( 6 C 2p-1: -0.16) ( 6 C 2p0 : 0.19) ( 7 C 2p-1: -0.21) ( 8 C 2p-1: 0.21) ( 9 C 2s : -0.20) ( 9 C 3s : -0.78) ( 9 C 1p-1: 0.16) ( 9 C 2p-1: 0.24) ( 10 C 2s : -0.20) ( 10 C 3s : -0.78) ( 10 C 1p-1: -0.16) ( 10 C 2p-1: -0.24) ( 15 H 2s : 0.42) ( 16 H 2s : 0.42) Ground State Dipole Moment ---------------------------- X : -0.000038 a.u. -0.000096 Debye Y : 0.000065 a.u. 0.000166 Debye Z : -0.036456 a.u. -0.092661 Debye Total : 0.036456 a.u. 0.092661 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.610391626867 -1.191237585240 0.767286465390 S -1.610290221519 1.191213087539 0.767224826751 C 0.708786847053 -0.029527765335 -0.165743760241 C -0.708852145852 0.029375257934 -0.165790402585 C 1.586162064405 0.945976740791 -0.606013603581 C -1.586261909581 -0.946123822384 -0.606078937492 C 2.952174368667 0.715466839034 -0.264750546183 C -2.952195615149 -0.715371500848 -0.264756406343 C 3.132056759853 -0.426669432736 0.478519753251 C -3.132001597894 0.426790248501 0.478528550829 H 1.254109898007 1.812629834814 -1.179323236071 H -1.254266343522 -1.812834254385 -1.179338094533 H 3.775426882636 1.368886685577 -0.558811437853 H -3.775540976899 -1.368682599332 -0.558793928265 H 4.060158298946 -0.845311742417 0.867734255128 H -4.060055446223 0.845522081728 0.867740216024 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000227632953 0.015797794756 -0.004573005582 S 0.000217961516 -0.015790002419 -0.004569009793 C -0.040047921096 -0.021266832110 -0.004762759127 C 0.040022587439 0.021276579026 -0.004763319968 C -0.004554103599 -0.002250559702 0.004948177387 C 0.004538977002 0.002200630089 0.004917537560 C -0.000019044173 -0.000527586529 0.001081304364 C 0.000060402935 0.000540935884 0.001081374677 C 0.008195213448 -0.003576576341 0.002101781877 C -0.008200069488 0.003595525620 0.002119080901 H 0.000856297905 -0.000340472040 0.000209918860 H -0.000851598805 0.000336661831 0.000208848080 H 0.000574196937 -0.000498409450 0.000634977981 H -0.000570661733 0.000500487817 0.000634505059 H 0.001122875963 0.000820373239 0.000348030819 H -0.001117493946 -0.000818577268 0.000348791355 *** Time spent in gradient calculation: 6.18 sec *** * Info * Energy : -1104.3750851211 a.u. * Info * Gradient : 1.763601e-02 a.u. (RMS) * Info * 4.559384e-02 a.u. (Max) * Info * Time : 13.86 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 630.7373184363 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 241755 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.343847824739 0.0000000000 0.53821402 0.02633278 0.00000000 2 -1104.375535080768 -0.0316872560 0.07386288 0.00291719 0.20338952 3 -1104.374641624497 0.0008934563 0.11721935 0.00453840 0.11331564 4 -1104.376392824855 -0.0017512004 0.02872523 0.00159471 0.05780708 5 -1104.376483236338 -0.0000904115 0.01280365 0.00061959 0.01756282 6 -1104.376503306497 -0.0000200702 0.00462096 0.00017541 0.00697006 7 -1104.376505913692 -0.0000026072 0.00166455 0.00007211 0.00250718 8 -1104.376506285226 -0.0000003715 0.00049678 0.00002015 0.00099588 9 -1104.376506323408 -0.0000000382 0.00007214 0.00000336 0.00033892 10 -1104.376506324257 -0.0000000008 0.00001483 0.00000062 0.00006814 11 -1104.376506324290 -0.0000000000 0.00000589 0.00000025 0.00001185 12 -1104.376506324294 -0.0000000000 0.00000123 0.00000005 0.00000282 13 -1104.376506324293 0.0000000000 0.00000037 0.00000002 0.00000071 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 13 iterations. Time: 7.55 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3765063243 a.u. Electronic Energy : -1735.1138247605 a.u. Nuclear Repulsion Energy : 630.7373184363 a.u. ------------------------------------ Gradient Norm : 0.0000003696 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: -0.34507 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.20) ( 1 S 2p0 : 0.18) ( 1 S 3p-1: -0.22) ( 1 S 3p0 : 0.20) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.20) ( 2 S 2p0 : 0.18) ( 2 S 3p-1: 0.22) ( 2 S 3p0 : 0.20) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26031 a.u. ( 1 S 2p0 : -0.20) ( 1 S 3p-1: -0.20) ( 1 S 3p0 : -0.28) ( 2 S 2p0 : -0.20) ( 2 S 3p-1: 0.20) ( 2 S 3p0 : -0.28) ( 5 C 1p0 : 0.16) ( 6 C 1p0 : 0.16) ( 7 C 1p0 : 0.17) ( 8 C 1p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25367 a.u. ( 1 S 2p-1: -0.15) ( 1 S 2p0 : -0.21) ( 1 S 3p-1: -0.21) ( 1 S 3p0 : -0.28) ( 2 S 2p-1: -0.15) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: -0.21) ( 2 S 3p0 : 0.28) ( 5 C 1p0 : 0.17) ( 6 C 1p0 : -0.17) ( 7 C 1p0 : 0.15) ( 8 C 1p0 : -0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24901 a.u. ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.19) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.19) ( 9 C 1p0 : -0.20) ( 10 C 1p0 : -0.20) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.22817 a.u. ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.17) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.17) ( 9 C 1p0 : -0.21) ( 9 C 2p0 : -0.18) ( 10 C 1p0 : 0.21) ( 10 C 2p0 : 0.18) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03741 a.u. ( 1 S 3p-1: -0.29) ( 1 S 3p0 : -0.17) ( 2 S 3p-1: 0.29) ( 2 S 3p0 : -0.17) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.17) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.17) ( 9 C 1p0 : 0.20) ( 9 C 2p0 : 0.26) ( 10 C 1p0 : 0.20) ( 10 C 2p0 : 0.26) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02152 a.u. ( 1 S 4s : -0.16) ( 1 S 2p0 : 0.17) ( 1 S 3p0 : 0.38) ( 2 S 4s : 0.16) ( 2 S 2p0 : -0.17) ( 2 S 3p0 : -0.38) ( 3 C 1p-1: -0.21) ( 3 C 1p0 : -0.17) ( 3 C 2p-1: -0.28) ( 3 C 2p0 : -0.17) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: -0.28) ( 4 C 2p0 : 0.17) ( 5 C 2p0 : 0.15) ( 6 C 2p0 : -0.15) ( 7 C 2p0 : 0.17) ( 8 C 2p0 : -0.17) ( 9 C 1p0 : -0.19) ( 9 C 2p-1: -0.25) ( 9 C 2p0 : -0.19) ( 10 C 1p0 : 0.19) ( 10 C 2p-1: -0.25) ( 10 C 2p0 : 0.19) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03438 a.u. ( 1 S 2p+1: -0.15) ( 1 S 3p+1: -0.61) ( 1 S 3p-1: 0.22) ( 1 S 3p0 : -0.16) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.61) ( 2 S 3p-1: 0.22) ( 2 S 3p0 : 0.16) ( 3 C 3s : -0.87) ( 3 C 1p-1: 0.15) ( 3 C 2p-1: 0.19) ( 3 C 2p0 : -0.23) ( 4 C 3s : 0.87) ( 4 C 1p-1: 0.15) ( 4 C 2p-1: 0.19) ( 4 C 2p0 : 0.23) ( 7 C 2p-1: 0.27) ( 8 C 2p-1: 0.27) ( 9 C 3s : 0.52) ( 9 C 1p-1: -0.15) ( 9 C 2p-1: -0.16) ( 9 C 2p0 : -0.16) ( 10 C 3s : -0.52) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.16) ( 11 H 2s : -0.15) ( 12 H 2s : 0.15) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03530 a.u. ( 1 S 3p+1: -0.44) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.44) ( 2 S 3p0 : -0.20) ( 3 C 3s : -0.56) ( 3 C 2p+1: -0.22) ( 4 C 3s : -0.56) ( 4 C 2p+1: 0.22) ( 5 C 3s : 0.30) ( 5 C 2p+1: -0.21) ( 5 C 2p0 : 0.35) ( 6 C 3s : 0.30) ( 6 C 2p+1: 0.21) ( 6 C 2p0 : 0.35) ( 7 C 3s : -0.17) ( 7 C 1p0 : -0.22) ( 7 C 2p0 : -0.43) ( 8 C 3s : -0.17) ( 8 C 1p0 : -0.22) ( 8 C 2p0 : -0.43) ( 9 C 3s : 0.50) ( 9 C 1p0 : 0.16) ( 9 C 2p+1: -0.15) ( 9 C 2p0 : 0.23) ( 10 C 3s : 0.50) ( 10 C 1p0 : 0.16) ( 10 C 2p+1: 0.15) ( 10 C 2p0 : 0.23) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05603 a.u. ( 1 S 3p+1: 0.56) ( 2 S 3p+1: -0.56) ( 3 C 2s : 0.16) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.35) ( 4 C 2s : 0.16) ( 4 C 3s : 0.22) ( 4 C 2p-1: 0.35) ( 5 C 1p0 : 0.15) ( 5 C 2p-1: 0.17) ( 5 C 2p0 : 0.28) ( 6 C 1p0 : 0.15) ( 6 C 2p-1: -0.17) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.23) ( 7 C 2p0 : -0.20) ( 8 C 2p-1: 0.23) ( 8 C 2p0 : -0.20) ( 9 C 2s : -0.17) ( 9 C 3s : -0.64) ( 9 C 1p-1: 0.16) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.64) ( 10 C 1p-1: -0.16) ( 10 C 2p-1: -0.27) ( 11 H 2s : 0.16) ( 12 H 2s : 0.16) ( 15 H 2s : 0.36) ( 16 H 2s : 0.36) Ground State Dipole Moment ---------------------------- X : -0.000014 a.u. -0.000035 Debye Y : 0.000010 a.u. 0.000026 Debye Z : -0.095727 a.u. -0.243313 Debye Total : 0.095727 a.u. 0.243313 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.589881476327 -1.150925716755 0.882904549983 S -1.589969699796 1.151017896467 0.882942954176 C 0.709351483689 -0.010062667013 -0.130233050742 C -0.709365654420 0.010185290448 -0.130181480767 C 1.597306088643 0.919372982250 -0.658887278575 C -1.597308078475 -0.919305719170 -0.658829450537 C 2.956527918725 0.707000902859 -0.290883751225 C -2.956608955481 -0.707073758690 -0.290883704323 C 3.099279346250 -0.377562913686 0.540784110205 C -3.099292729228 0.377516734451 0.540784440412 H 1.260471570175 1.730626663802 -1.313141125654 H -1.260428334681 -1.730481795818 -1.313075036895 H 3.794057633106 1.320761189788 -0.640645032238 H -3.794122388445 -1.320856053630 -0.640652712789 H 4.026033466024 -0.786301237461 0.952450254165 H -4.026006916429 0.786195965327 0.952417643573 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.001952546574 -0.002490010700 0.003925158583 S 0.001955274828 0.002507751331 0.003936009205 C -0.040801190577 -0.012006436608 -0.001872771357 C 0.040830007507 0.012023905994 -0.001856132018 C 0.006415074009 0.001807248580 0.001885560430 C -0.006398317747 -0.001827804755 0.001872101007 C 0.000911192012 0.002282894430 0.000102889413 C -0.000976664700 -0.002319144897 0.000085163148 C -0.003658010926 0.003167293168 -0.001160851148 C 0.003653005308 -0.003148451853 -0.001146011708 H -0.000459260609 0.001344122212 -0.002197954476 H 0.000446090507 -0.001318541759 -0.002178657986 H 0.002508045646 0.001668094568 -0.001430088479 H -0.002512874336 -0.001670298363 -0.001432134560 H 0.002035996309 -0.000864169376 0.000745572960 H -0.001995778057 0.000843615003 0.000725085522 *** Time spent in gradient calculation: 6.36 sec *** * Info * Energy : -1104.3765063243 a.u. * Info * Gradient : 1.557740e-02 a.u. (RMS) * Info * 4.260410e-02 a.u. (Max) * Info * Time : 14.06 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 631.3879735744 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 241745 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.388992602869 0.0000000000 0.42540191 0.02080845 0.00000000 2 -1104.375949732504 0.0130428704 0.05942246 0.00234454 0.16488081 3 -1104.375144180374 0.0008055521 0.09868592 0.00415797 0.09221858 4 -1104.376500538701 -0.0013563583 0.02212684 0.00105642 0.05398708 5 -1104.376556844685 -0.0000563060 0.00867564 0.00043749 0.01229786 6 -1104.376565617191 -0.0000087725 0.00325873 0.00013279 0.00484626 7 -1104.376566757815 -0.0000011406 0.00170134 0.00006472 0.00208942 8 -1104.376567162342 -0.0000004045 0.00016171 0.00000593 0.00076157 9 -1104.376567165479 -0.0000000031 0.00007099 0.00000263 0.00013517 10 -1104.376567166108 -0.0000000006 0.00002353 0.00000079 0.00004124 11 -1104.376567166182 -0.0000000001 0.00000567 0.00000027 0.00001437 12 -1104.376567166186 -0.0000000000 0.00000072 0.00000003 0.00000430 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 12 iterations. Time: 7.20 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3765671662 a.u. Electronic Energy : -1735.7645407406 a.u. Nuclear Repulsion Energy : 631.3879735744 a.u. ------------------------------------ Gradient Norm : 0.0000007206 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: -0.34429 a.u. ( 1 S 4s : 0.16) ( 1 S 2p-1: -0.19) ( 1 S 2p0 : 0.18) ( 1 S 3p-1: -0.21) ( 1 S 3p0 : 0.21) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.19) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: 0.21) ( 2 S 3p0 : 0.21) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26049 a.u. ( 1 S 2p-1: -0.16) ( 1 S 2p0 : -0.18) ( 1 S 3p-1: -0.23) ( 1 S 3p0 : -0.26) ( 2 S 2p-1: 0.16) ( 2 S 2p0 : -0.18) ( 2 S 3p-1: 0.23) ( 2 S 3p0 : -0.26) ( 5 C 1p0 : 0.18) ( 6 C 1p0 : 0.18) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25322 a.u. ( 1 S 2p-1: -0.16) ( 1 S 2p0 : -0.20) ( 1 S 3p-1: -0.22) ( 1 S 3p0 : -0.27) ( 2 S 2p-1: -0.16) ( 2 S 2p0 : 0.20) ( 2 S 3p-1: -0.22) ( 2 S 3p0 : 0.27) ( 5 C 1p0 : 0.17) ( 6 C 1p0 : -0.17) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24543 a.u. ( 3 C 1p-1: 0.20) ( 3 C 1p0 : 0.17) ( 3 C 2p-1: 0.16) ( 4 C 1p-1: -0.20) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: -0.16) ( 9 C 1p-1: -0.16) ( 9 C 1p0 : -0.19) ( 10 C 1p-1: 0.16) ( 10 C 1p0 : -0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23149 a.u. ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.16) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 9 C 1p-1: -0.15) ( 9 C 1p0 : -0.20) ( 9 C 2p0 : -0.17) ( 10 C 1p-1: -0.15) ( 10 C 1p0 : 0.20) ( 10 C 2p0 : 0.17) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03499 a.u. ( 1 S 3p-1: -0.31) ( 1 S 3p0 : -0.15) ( 2 S 3p-1: 0.31) ( 2 S 3p0 : -0.15) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 5 C 2p0 : -0.15) ( 6 C 2p-1: 0.16) ( 6 C 2p0 : -0.15) ( 9 C 1p-1: 0.15) ( 9 C 1p0 : 0.19) ( 9 C 2p0 : 0.26) ( 10 C 1p-1: -0.15) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.26) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02277 a.u. ( 1 S 4s : -0.15) ( 1 S 2p0 : 0.17) ( 1 S 3p0 : 0.37) ( 2 S 4s : 0.15) ( 2 S 2p0 : -0.17) ( 2 S 3p0 : -0.37) ( 3 C 1p-1: -0.21) ( 3 C 1p0 : -0.16) ( 3 C 2p-1: -0.28) ( 3 C 2p0 : -0.17) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.28) ( 4 C 2p0 : 0.17) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p0 : 0.16) ( 8 C 2p0 : -0.16) ( 9 C 1p-1: -0.15) ( 9 C 1p0 : -0.18) ( 9 C 2p-1: -0.25) ( 9 C 2p0 : -0.18) ( 10 C 1p-1: -0.15) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.25) ( 10 C 2p0 : 0.18) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03518 a.u. ( 1 S 2p+1: -0.16) ( 1 S 3p+1: -0.61) ( 1 S 3p-1: 0.23) ( 1 S 3p0 : -0.15) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.61) ( 2 S 3p-1: 0.23) ( 2 S 3p0 : 0.15) ( 3 C 3s : -0.91) ( 3 C 2p-1: 0.18) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.91) ( 4 C 2p-1: 0.18) ( 4 C 2p0 : 0.24) ( 7 C 2p-1: 0.27) ( 8 C 2p-1: 0.27) ( 9 C 3s : 0.52) ( 9 C 1p-1: -0.15) ( 9 C 2p-1: -0.17) ( 10 C 3s : -0.52) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.17) ( 11 H 2s : -0.18) ( 12 H 2s : 0.18) ( 15 H 2s : -0.15) ( 16 H 2s : 0.15) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03839 a.u. ( 1 S 3p+1: -0.47) ( 1 S 3p0 : -0.22) ( 2 S 3p+1: 0.47) ( 2 S 3p0 : -0.22) ( 3 C 3s : -0.50) ( 3 C 2p+1: -0.20) ( 3 C 2p0 : -0.17) ( 4 C 3s : -0.50) ( 4 C 2p+1: 0.20) ( 4 C 2p0 : -0.17) ( 5 C 3s : 0.24) ( 5 C 2p+1: -0.18) ( 5 C 2p0 : 0.31) ( 6 C 3s : 0.24) ( 6 C 2p+1: 0.18) ( 6 C 2p0 : 0.31) ( 7 C 1p0 : -0.21) ( 7 C 2p0 : -0.42) ( 8 C 1p0 : -0.21) ( 8 C 2p0 : -0.41) ( 9 C 3s : 0.51) ( 9 C 1p0 : 0.16) ( 9 C 2p0 : 0.22) ( 10 C 3s : 0.51) ( 10 C 1p0 : 0.16) ( 10 C 2p0 : 0.22) ( 15 H 2s : -0.15) ( 16 H 2s : -0.15) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05422 a.u. ( 1 S 3p+1: 0.53) ( 2 S 3p+1: -0.53) ( 3 C 2s : 0.15) ( 3 C 3s : 0.19) ( 3 C 2p-1: -0.37) ( 4 C 2s : 0.15) ( 4 C 3s : 0.19) ( 4 C 2p-1: 0.37) ( 5 C 1p0 : 0.15) ( 5 C 2p-1: 0.18) ( 5 C 2p0 : 0.30) ( 6 C 1p0 : 0.15) ( 6 C 2p-1: -0.18) ( 6 C 2p0 : 0.30) ( 7 C 1p-1: -0.15) ( 7 C 2p-1: -0.25) ( 7 C 2p0 : -0.22) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.25) ( 8 C 2p0 : -0.22) ( 9 C 2s : -0.16) ( 9 C 3s : -0.60) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.28) ( 10 C 2s : -0.16) ( 10 C 3s : -0.60) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.28) ( 11 H 2s : 0.19) ( 12 H 2s : 0.19) ( 15 H 2s : 0.36) ( 16 H 2s : 0.36) Ground State Dipole Moment ---------------------------- X : 0.000063 a.u. 0.000160 Debye Y : -0.000034 a.u. -0.000086 Debye Z : -0.145806 a.u. -0.370601 Debye Total : 0.145806 a.u. 0.370602 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.599956338689 -1.093591726409 0.975870569247 S -1.600023448973 1.093570552753 0.975838837751 C 0.709311775194 0.012513190518 -0.077676096537 C -0.709328620397 -0.012551930988 -0.077685662236 C 1.575746154920 0.913951226613 -0.671208811928 C -1.575705735235 -0.914020689532 -0.671240672764 C 2.933379155244 0.673955203731 -0.319215650982 C -2.933315235980 -0.673866838397 -0.319158590623 C 3.110011087189 -0.370586955141 0.554076448884 C -3.110147888908 0.370659576400 0.554104534746 H 1.229780298526 1.698328989705 -1.349977018069 H -1.229792434621 -1.698392782398 -1.350010398760 H 3.765773191617 1.258665464138 -0.717953123520 H -3.765700538162 -1.258581437911 -0.717898100927 H 4.043717050305 -0.773710659459 0.949615215016 H -4.043859845957 0.773758755665 0.949591593163 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.001281528590 -0.001712346209 0.005826440835 S -0.001301148047 0.001691424312 0.005812364324 C -0.035061803576 -0.005021294958 -0.005126393910 C 0.035055236852 0.005011289127 -0.005125745833 C 0.002910088441 0.008724059323 -0.003275833604 C -0.002866747913 -0.008777951431 -0.003321605548 C -0.008348865624 -0.004498081197 0.003398503000 C 0.008396273593 0.004548144205 0.003433774908 C 0.002616804711 0.000401996336 0.000922179678 C -0.002697408212 -0.000377120053 0.000949566120 H -0.001270801986 0.000855246909 -0.001554334813 H 0.001270588800 -0.000847119650 -0.001548987378 H 0.000000995465 0.000209098261 -0.000557643946 H 0.000005367763 -0.000203762149 -0.000553562418 H 0.000830439116 -0.001459948999 0.000376269624 H -0.000820548798 0.001456388897 0.000372673248 *** Time spent in gradient calculation: 6.34 sec *** * Info * Energy : -1104.3765671662 a.u. * Info * Gradient : 1.384351e-02 a.u. (RMS) * Info * 3.578859e-02 a.u. (Max) * Info * Time : 13.70 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 631.3955153967 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 241749 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.386442695148 0.0000000000 0.19656615 0.00870190 0.00000000 2 -1104.377108583151 0.0093341120 0.02599734 0.00111875 0.07527478 3 -1104.376855343926 0.0002532392 0.05231869 0.00264945 0.03756776 4 -1104.377214099495 -0.0003587556 0.00762428 0.00031964 0.02233852 5 -1104.377220416233 -0.0000063167 0.00381075 0.00016513 0.00539398 6 -1104.377222350576 -0.0000019343 0.00086347 0.00003594 0.00189103 7 -1104.377222427654 -0.0000000771 0.00045037 0.00001616 0.00056188 8 -1104.377222454099 -0.0000000264 0.00009857 0.00000352 0.00020951 9 -1104.377222455465 -0.0000000014 0.00002739 0.00000115 0.00006615 10 -1104.377222455571 -0.0000000001 0.00000955 0.00000035 0.00002192 11 -1104.377222455582 -0.0000000000 0.00000320 0.00000014 0.00000589 12 -1104.377222455585 -0.0000000000 0.00000039 0.00000002 0.00000162 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 12 iterations. Time: 7.22 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3772224556 a.u. Electronic Energy : -1735.7727378522 a.u. Nuclear Repulsion Energy : 631.3955153967 a.u. ------------------------------------ Gradient Norm : 0.0000003874 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: -0.34462 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.18) ( 1 S 2p0 : 0.19) ( 1 S 3p-1: -0.20) ( 1 S 3p0 : 0.22) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: 0.20) ( 2 S 3p0 : 0.22) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26020 a.u. ( 1 S 2p-1: -0.17) ( 1 S 2p0 : -0.18) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : -0.25) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : -0.18) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : -0.25) ( 5 C 1p0 : 0.17) ( 6 C 1p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25295 a.u. ( 1 S 2p-1: -0.17) ( 1 S 2p0 : -0.20) ( 1 S 3p-1: -0.22) ( 1 S 3p0 : -0.27) ( 2 S 2p-1: -0.17) ( 2 S 2p0 : 0.20) ( 2 S 3p-1: -0.22) ( 2 S 3p0 : 0.27) ( 5 C 1p0 : 0.17) ( 6 C 1p0 : -0.17) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24504 a.u. ( 3 C 1p-1: 0.21) ( 3 C 1p0 : 0.17) ( 3 C 2p-1: 0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.17) ( 4 C 2p-1: -0.16) ( 9 C 1p-1: -0.16) ( 9 C 1p0 : -0.19) ( 10 C 1p-1: 0.16) ( 10 C 1p0 : -0.19) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23354 a.u. ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.16) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 9 C 1p-1: -0.16) ( 9 C 1p0 : -0.20) ( 9 C 2p0 : -0.17) ( 10 C 1p-1: -0.16) ( 10 C 1p0 : 0.20) ( 10 C 2p0 : 0.17) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03324 a.u. ( 1 S 3p-1: -0.31) ( 2 S 3p-1: 0.31) ( 3 C 1p0 : 0.23) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.23) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 6 C 2p-1: 0.16) ( 9 C 1p-1: 0.16) ( 9 C 1p0 : 0.19) ( 9 C 2p-1: 0.15) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.16) ( 10 C 1p0 : 0.19) ( 10 C 2p-1: -0.15) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02276 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.36) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.36) ( 3 C 1p-1: -0.21) ( 3 C 1p0 : -0.16) ( 3 C 2p-1: -0.28) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.28) ( 4 C 2p0 : 0.16) ( 5 C 2p0 : 0.16) ( 6 C 2p0 : -0.16) ( 7 C 2p0 : 0.16) ( 8 C 2p0 : -0.16) ( 9 C 1p-1: -0.16) ( 9 C 1p0 : -0.18) ( 9 C 2p-1: -0.25) ( 9 C 2p0 : -0.18) ( 10 C 1p-1: -0.16) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.25) ( 10 C 2p0 : 0.18) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03613 a.u. ( 1 S 2p+1: -0.15) ( 1 S 3p+1: -0.61) ( 1 S 3p-1: 0.22) ( 2 S 2p+1: -0.15) ( 2 S 3p+1: -0.61) ( 2 S 3p-1: 0.22) ( 3 C 3s : -0.90) ( 3 C 2p-1: 0.18) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.91) ( 4 C 2p-1: 0.18) ( 4 C 2p0 : 0.24) ( 7 C 1p-1: 0.15) ( 7 C 2p-1: 0.28) ( 8 C 1p-1: 0.15) ( 8 C 2p-1: 0.28) ( 9 C 3s : 0.52) ( 9 C 1p-1: -0.15) ( 9 C 2p-1: -0.17) ( 10 C 3s : -0.52) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.17) ( 11 H 2s : -0.16) ( 12 H 2s : 0.16) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03997 a.u. ( 1 S 3p+1: -0.46) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.46) ( 2 S 3p0 : -0.20) ( 3 C 3s : -0.49) ( 3 C 2p+1: -0.19) ( 3 C 2p0 : -0.18) ( 4 C 3s : -0.48) ( 4 C 2p+1: 0.19) ( 4 C 2p0 : -0.18) ( 5 C 3s : 0.22) ( 5 C 2p+1: -0.17) ( 5 C 2p0 : 0.33) ( 6 C 3s : 0.22) ( 6 C 2p+1: 0.17) ( 6 C 2p0 : 0.33) ( 7 C 1p0 : -0.22) ( 7 C 2p0 : -0.42) ( 8 C 1p0 : -0.22) ( 8 C 2p0 : -0.42) ( 9 C 3s : 0.49) ( 9 C 1p0 : 0.16) ( 9 C 2p-1: 0.16) ( 9 C 2p0 : 0.22) ( 10 C 3s : 0.49) ( 10 C 1p0 : 0.16) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.22) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05379 a.u. ( 1 S 3p+1: 0.56) ( 2 S 3p+1: -0.56) ( 3 C 2s : 0.16) ( 3 C 3s : 0.20) ( 3 C 2p-1: -0.37) ( 4 C 2s : 0.16) ( 4 C 3s : 0.20) ( 4 C 2p-1: 0.37) ( 5 C 2p-1: 0.18) ( 5 C 2p0 : 0.28) ( 6 C 2p-1: -0.18) ( 6 C 2p0 : 0.28) ( 7 C 2p-1: -0.24) ( 7 C 2p0 : -0.20) ( 8 C 2p-1: 0.24) ( 8 C 2p0 : -0.20) ( 9 C 2s : -0.17) ( 9 C 3s : -0.62) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.27) ( 10 C 2s : -0.17) ( 10 C 3s : -0.62) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.27) ( 11 H 2s : 0.17) ( 12 H 2s : 0.17) ( 15 H 2s : 0.35) ( 16 H 2s : 0.36) Ground State Dipole Moment ---------------------------- X : -0.000003 a.u. -0.000007 Debye Y : -0.000013 a.u. -0.000032 Debye Z : -0.152547 a.u. -0.387737 Debye Total : 0.152547 a.u. 0.387737 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.617270948208 -1.075052496800 1.009414666594 S -1.617280647672 1.075070180837 1.009405382620 C 0.709379997549 0.007433072200 -0.044988708908 C -0.709404124556 -0.007425949145 -0.044996672394 C 1.573573736670 0.890458049781 -0.657004120244 C -1.573600340366 -0.890441604221 -0.656992385191 C 2.944240875178 0.667450115477 -0.342219732108 C -2.944264703290 -0.667440567926 -0.342208697827 C 3.119643141383 -0.366563864590 0.542696397058 C -3.119663957124 0.366580653516 0.542683442528 H 1.216328425917 1.666264587926 -1.334755641643 H -1.216366029474 -1.666254915304 -1.334756938603 H 3.767300747885 1.246270571045 -0.761593448398 H -3.767321650286 -1.246276807367 -0.761567190614 H 4.055069267281 -0.765024711765 0.931205067536 H -4.055106828433 0.765048525135 0.931196503814 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000674041817 0.001113927535 0.004231442838 S -0.000667596267 -0.001114044741 0.004231969951 C -0.035695423334 -0.004852907630 -0.006599873281 C 0.035688299635 0.004846930659 -0.006607241136 C 0.000693683257 0.001401118486 0.002867204153 C -0.000694193333 -0.001385866687 0.002880063850 C -0.000517325029 0.000058303796 0.000018610053 C 0.000518853654 -0.000054720553 0.000022697392 C 0.000041779979 0.000514370092 -0.000355804086 C -0.000031596333 -0.000526779271 -0.000369017744 H -0.000191018867 -0.000857529029 0.000344583621 H 0.000192160813 0.000853552957 0.000340084735 H -0.000614187168 -0.000403592074 0.000168391636 H 0.000613961766 0.000403003217 0.000168848454 H -0.000820852605 -0.000234090119 -0.000660552763 H 0.000809411043 0.000238320603 -0.000656300956 *** Time spent in gradient calculation: 6.59 sec *** * Info * Energy : -1104.3772224556 a.u. * Info * Gradient : 1.310821e-02 a.u. (RMS) * Info * 3.662338e-02 a.u. (Max) * Info * Time : 13.95 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 630.9615483569 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 241773 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.376358565976 0.0000000000 0.25458352 0.01144863 0.00000000 2 -1104.377475017213 -0.0011164512 0.02287119 0.00101874 0.09872150 3 -1104.377347455767 0.0001275614 0.04133639 0.00221622 0.03703869 4 -1104.377578467522 -0.0002310118 0.00720980 0.00031605 0.01957690 5 -1104.377584721509 -0.0000062540 0.00271725 0.00010012 0.00571916 6 -1104.377585225242 -0.0000005037 0.00194518 0.00007939 0.00182989 7 -1104.377585760200 -0.0000005350 0.00034620 0.00001290 0.00102650 8 -1104.377585776494 -0.0000000163 0.00009220 0.00000438 0.00021479 9 -1104.377585777591 -0.0000000011 0.00002410 0.00000094 0.00004561 10 -1104.377585777665 -0.0000000001 0.00000646 0.00000025 0.00001591 11 -1104.377585777671 -0.0000000000 0.00000194 0.00000007 0.00000434 12 -1104.377585777671 -0.0000000000 0.00000029 0.00000001 0.00000090 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 12 iterations. Time: 7.03 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3775857777 a.u. Electronic Energy : -1735.3391341346 a.u. Nuclear Repulsion Energy : 630.9615483569 a.u. ------------------------------------ Gradient Norm : 0.0000002922 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: -0.34459 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.18) ( 1 S 2p0 : 0.20) ( 1 S 3p-1: -0.19) ( 1 S 3p0 : 0.22) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : 0.20) ( 2 S 3p-1: 0.19) ( 2 S 3p0 : 0.22) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26013 a.u. ( 1 S 2p-1: -0.17) ( 1 S 2p0 : -0.18) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : -0.25) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : -0.18) ( 2 S 3p-1: 0.24) ( 2 S 3p0 : -0.25) ( 5 C 1p0 : 0.17) ( 6 C 1p0 : 0.17) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25273 a.u. ( 1 S 2p-1: -0.17) ( 1 S 2p0 : -0.19) ( 1 S 3p-1: -0.23) ( 1 S 3p0 : -0.26) ( 2 S 2p-1: -0.17) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: -0.23) ( 2 S 3p0 : 0.26) ( 5 C 1p0 : 0.16) ( 6 C 1p0 : -0.16) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.24321 a.u. ( 3 C 1p-1: 0.21) ( 3 C 1p0 : 0.16) ( 3 C 2p-1: 0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.16) ( 4 C 2p-1: -0.16) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.18) ( 10 C 1p-1: 0.17) ( 10 C 1p0 : -0.18) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23553 a.u. ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.16) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 9 C 1p-1: -0.16) ( 9 C 1p0 : -0.19) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.16) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.03082 a.u. ( 1 S 3p-1: -0.32) ( 2 S 3p-1: 0.32) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.16) ( 6 C 2p-1: 0.16) ( 9 C 1p-1: 0.16) ( 9 C 1p0 : 0.19) ( 9 C 2p-1: 0.16) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.16) ( 10 C 1p0 : 0.19) ( 10 C 2p-1: -0.16) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02441 a.u. ( 1 S 2p0 : 0.16) ( 1 S 3p0 : 0.36) ( 2 S 2p0 : -0.16) ( 2 S 3p0 : -0.36) ( 3 C 1p-1: -0.22) ( 3 C 1p0 : -0.15) ( 3 C 2p-1: -0.28) ( 3 C 2p0 : -0.16) ( 4 C 1p-1: -0.22) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.28) ( 4 C 2p0 : 0.16) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 7 C 2p0 : 0.16) ( 8 C 2p0 : -0.16) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.18) ( 9 C 2p-1: -0.26) ( 9 C 2p0 : -0.17) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.26) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03804 a.u. ( 1 S 2p+1: -0.16) ( 1 S 3p+1: -0.64) ( 1 S 3p-1: 0.22) ( 2 S 2p+1: -0.16) ( 2 S 3p+1: -0.64) ( 2 S 3p-1: 0.22) ( 3 C 3s : -0.94) ( 3 C 2p-1: 0.18) ( 3 C 2p0 : -0.24) ( 4 C 3s : 0.94) ( 4 C 2p-1: 0.18) ( 4 C 2p0 : 0.24) ( 7 C 2p-1: 0.27) ( 8 C 2p-1: 0.27) ( 9 C 3s : 0.55) ( 9 C 1p-1: -0.15) ( 9 C 2p-1: -0.18) ( 10 C 3s : -0.55) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.18) ( 11 H 2s : -0.18) ( 12 H 2s : 0.18) ( 15 H 2s : -0.17) ( 16 H 2s : 0.17) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.03998 a.u. ( 1 S 3p+1: -0.46) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.46) ( 2 S 3p0 : -0.20) ( 3 C 3s : -0.42) ( 3 C 1p0 : -0.15) ( 3 C 2p+1: -0.17) ( 3 C 2p0 : -0.19) ( 4 C 3s : -0.42) ( 4 C 1p0 : -0.15) ( 4 C 2p+1: 0.17) ( 4 C 2p0 : -0.19) ( 5 C 2p-1: 0.15) ( 5 C 2p0 : 0.30) ( 6 C 2p-1: -0.15) ( 6 C 2p0 : 0.30) ( 7 C 1p0 : -0.21) ( 7 C 2p-1: -0.16) ( 7 C 2p0 : -0.41) ( 8 C 1p0 : -0.21) ( 8 C 2p-1: 0.16) ( 8 C 2p0 : -0.41) ( 9 C 3s : 0.47) ( 9 C 1p0 : 0.16) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.21) ( 10 C 3s : 0.47) ( 10 C 1p0 : 0.16) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.21) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05363 a.u. ( 1 S 3p+1: 0.56) ( 2 S 3p+1: -0.56) ( 3 C 2s : 0.16) ( 3 C 3s : 0.22) ( 3 C 2p-1: -0.36) ( 4 C 2s : 0.16) ( 4 C 3s : 0.22) ( 4 C 2p-1: 0.36) ( 5 C 2p-1: 0.21) ( 5 C 2p0 : 0.26) ( 6 C 2p-1: -0.21) ( 6 C 2p0 : 0.26) ( 7 C 2p-1: -0.25) ( 7 C 2p0 : -0.19) ( 8 C 2p-1: 0.25) ( 8 C 2p0 : -0.19) ( 9 C 2s : -0.17) ( 9 C 3s : -0.63) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.28) ( 10 C 2s : -0.17) ( 10 C 3s : -0.63) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.28) ( 11 H 2s : 0.16) ( 12 H 2s : 0.16) ( 15 H 2s : 0.36) ( 16 H 2s : 0.36) Ground State Dipole Moment ---------------------------- X : -0.000005 a.u. -0.000013 Debye Y : -0.000010 a.u. -0.000026 Debye Z : -0.171858 a.u. -0.436820 Debye Total : 0.171858 a.u. 0.436820 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.630849068633 -1.050010327498 1.054763744676 S -1.630869661607 1.050040646927 1.054758728535 C 0.709286667352 0.013728569243 -0.004591793650 C -0.709309932476 -0.013707735072 -0.004592812430 C 1.568037714094 0.864313879071 -0.666959387207 C -1.568065225219 -0.864292370106 -0.666938237734 C 2.944557561278 0.647378682047 -0.366595342357 C -2.944588097203 -0.647374454077 -0.366594563845 C 3.128351165686 -0.356442244617 0.550931759847 C -3.128369967133 0.356448964391 0.550922743663 H 1.204054397442 1.621920287782 -1.361918601770 H -1.204085237608 -1.621909013547 -1.361903251805 H 3.762971735865 1.213283169106 -0.812466954481 H -3.762994429936 -1.213296631641 -0.812459556642 H 4.068012772944 -0.736924294042 0.948137008646 H -4.068043018851 0.736932958213 0.948137997306 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000630074038 0.000417241572 0.002416285707 S -0.000624940508 -0.000414144419 0.002418665262 C -0.036426000025 -0.002881208785 -0.004494772199 C 0.036423707434 0.002877620393 -0.004499904044 C -0.000129428176 -0.000064711702 0.002312861187 C 0.000125639108 0.000079170238 0.002327747164 C 0.000837576705 0.000049097428 -0.000563102793 C -0.000841078699 -0.000050017430 -0.000565214048 C -0.000281884476 0.000650294418 0.000064411546 C 0.000294414138 -0.000661073532 0.000054017912 H -0.000107949073 -0.000549775410 0.000404786224 H 0.000108705587 0.000545541241 0.000400456269 H -0.000397365048 -0.000258803423 0.000207234803 H 0.000396858282 0.000257839132 0.000206885473 H -0.000558606883 0.000015564875 -0.000341167277 H 0.000550277068 -0.000012631650 -0.000337706016 *** Time spent in gradient calculation: 6.49 sec *** * Info * Energy : -1104.3775857777 a.u. * Info * Gradient : 1.308534e-02 a.u. (RMS) * Info * 3.681518e-02 a.u. (Max) * Info * Time : 13.69 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 630.4927032069 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 241784 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.372746870487 0.0000000000 0.40989972 0.02016334 0.00000000 2 -1104.377594048367 -0.0048471779 0.03097048 0.00135241 0.15726304 3 -1104.377559505651 0.0000345427 0.04255101 0.00198497 0.05016630 4 -1104.377781877653 -0.0002223720 0.01543805 0.00075605 0.02387294 5 -1104.377811904013 -0.0000300264 0.00483826 0.00021507 0.00915721 6 -1104.377814153603 -0.0000022496 0.00270722 0.00009785 0.00303995 7 -1104.377815182826 -0.0000010292 0.00060822 0.00002090 0.00158733 8 -1104.377815235415 -0.0000000526 0.00017221 0.00000750 0.00039826 9 -1104.377815239059 -0.0000000036 0.00005973 0.00000219 0.00008294 10 -1104.377815239527 -0.0000000005 0.00001159 0.00000041 0.00003182 11 -1104.377815239541 -0.0000000000 0.00000531 0.00000024 0.00000618 12 -1104.377815239544 -0.0000000000 0.00000043 0.00000002 0.00000218 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 12 iterations. Time: 7.03 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3778152395 a.u. Electronic Energy : -1734.8705184464 a.u. Nuclear Repulsion Energy : 630.4927032069 a.u. ------------------------------------ Gradient Norm : 0.0000004281 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: -0.34488 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.23) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26013 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.17) ( 1 S 3p-1: -0.25) ( 1 S 3p0 : -0.24) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : -0.17) ( 2 S 3p-1: 0.25) ( 2 S 3p0 : -0.24) ( 5 C 1p0 : 0.16) ( 6 C 1p0 : 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25258 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.19) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : -0.26) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: -0.24) ( 2 S 3p0 : 0.26) ( 5 C 1p-1: 0.15) ( 5 C 1p0 : 0.15) ( 6 C 1p-1: 0.15) ( 6 C 1p0 : -0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.23994 a.u. ( 3 C 1p-1: 0.21) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.16) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.18) ( 9 C 2p-1: -0.15) ( 10 C 1p-1: 0.18) ( 10 C 1p0 : -0.18) ( 10 C 2p-1: 0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23852 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.16) ( 4 C 1p-1: 0.15) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.19) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.19) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02804 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.17) ( 6 C 2p-1: 0.17) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02623 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.34) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.34) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.28) ( 3 C 2p0 : -0.15) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.28) ( 4 C 2p0 : 0.15) ( 5 C 2p0 : 0.18) ( 6 C 2p0 : -0.18) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.17) ( 9 C 2p-1: -0.26) ( 9 C 2p0 : -0.17) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.17) ( 10 C 2p-1: -0.26) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.03986 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.67) ( 1 S 3p-1: 0.21) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.67) ( 2 S 3p-1: 0.21) ( 3 C 3s : -0.97) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : -0.25) ( 4 C 3s : 0.97) ( 4 C 2p-1: 0.17) ( 4 C 2p0 : 0.25) ( 5 C 2p+1: -0.16) ( 6 C 2p+1: -0.16) ( 7 C 2p-1: 0.25) ( 8 C 2p-1: 0.25) ( 9 C 3s : 0.58) ( 9 C 2p-1: -0.17) ( 10 C 3s : -0.58) ( 10 C 2p-1: -0.17) ( 11 H 2s : -0.20) ( 12 H 2s : 0.20) ( 15 H 2s : -0.19) ( 16 H 2s : 0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04113 a.u. ( 1 S 3p+1: -0.46) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.46) ( 2 S 3p0 : -0.20) ( 3 C 3s : -0.33) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.22) ( 4 C 3s : -0.33) ( 4 C 1p0 : -0.16) ( 4 C 2p0 : -0.22) ( 5 C 2p-1: 0.21) ( 5 C 2p0 : 0.25) ( 6 C 2p-1: -0.21) ( 6 C 2p0 : 0.25) ( 7 C 1p0 : -0.21) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.38) ( 8 C 1p0 : -0.21) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.38) ( 9 C 3s : 0.44) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.21) ( 10 C 3s : 0.44) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.21) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05218 a.u. ( 1 S 3p+1: 0.57) ( 2 S 3p+1: -0.57) ( 3 C 2s : 0.16) ( 3 C 3s : 0.26) ( 3 C 2p-1: -0.34) ( 4 C 2s : 0.16) ( 4 C 3s : 0.26) ( 4 C 2p-1: 0.34) ( 5 C 2p-1: 0.24) ( 5 C 2p0 : 0.23) ( 6 C 2p-1: -0.24) ( 6 C 2p0 : 0.23) ( 7 C 2p-1: -0.25) ( 7 C 2p0 : -0.18) ( 8 C 2p-1: 0.25) ( 8 C 2p0 : -0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.64) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.28) ( 10 C 2s : -0.17) ( 10 C 3s : -0.64) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.28) ( 15 H 2s : 0.36) ( 16 H 2s : 0.36) Ground State Dipole Moment ---------------------------- X : 0.000000 a.u. 0.000000 Debye Y : -0.000005 a.u. -0.000012 Debye Z : -0.210395 a.u. -0.534770 Debye Total : 0.210395 a.u. 0.534770 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.655668345994 -1.006186549091 1.131753114961 S -1.655690422706 1.006203025091 1.131752642544 C 0.708801843906 0.029559212883 0.071432573996 C -0.708828121982 -0.029554019885 0.071428422038 C 1.550082465096 0.833765203978 -0.668963467532 C -1.550110149327 -0.833760939279 -0.668964353657 C 2.934369926939 0.618975363666 -0.400016791230 C -2.934397131617 -0.618969013093 -0.400008128835 C 3.141930946185 -0.351645902532 0.547999785674 C -3.141954985299 0.351668193859 0.547992776909 H 1.171564920113 1.563596015671 -1.386833580511 H -1.171601047894 -1.563600706561 -1.386830969803 H 3.742389383343 1.162498823151 -0.892341473284 H -3.742415832011 -1.162500726525 -0.892325028753 H 4.092267553141 -0.716679999642 0.936602167924 H -4.092286870146 0.716713362544 0.936594569011 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000151379355 0.000119872861 0.001290319144 S -0.000151778758 -0.000117834125 0.001293883084 C -0.036732612703 -0.000496420960 -0.001149782661 C 0.036732173062 0.000495263120 -0.001151855193 C -0.000446317871 -0.000662869716 -0.000002475598 C 0.000447393911 0.000662758652 -0.000004678971 C 0.000588185965 0.000173989631 0.000427633007 C -0.000588495579 -0.000174963205 0.000429230848 C -0.000436633942 -0.000255587046 -0.000648970176 C 0.000435832609 0.000256450767 -0.000650491891 H -0.000015863297 0.000173722606 0.000045310973 H 0.000015615921 -0.000174311892 0.000044850855 H -0.000016660659 0.000142857086 0.000099180902 H 0.000017023046 -0.000143341656 0.000099173391 H 0.000051161629 -0.000101446712 -0.000067389385 H -0.000050404922 0.000101867083 -0.000067242123 *** Time spent in gradient calculation: 6.53 sec *** * Info * Energy : -1104.3778152395 a.u. * Info * Gradient : 1.301203e-02 a.u. (RMS) * Info * 3.675396e-02 a.u. (Max) * Info * Time : 13.71 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 630.4684819529 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 241770 points generated in 0.11 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.377664133315 0.0000000000 0.04992291 0.00226754 0.00000000 2 -1104.377823316303 -0.0001591830 0.00566511 0.00025233 0.01966362 3 -1104.377820549654 0.0000027666 0.00772403 0.00027021 0.00836454 4 -1104.377829141787 -0.0000085921 0.00178905 0.00006749 0.00467150 5 -1104.377829553121 -0.0000004113 0.00065924 0.00003275 0.00118327 6 -1104.377829582843 -0.0000000297 0.00045136 0.00002204 0.00041580 7 -1104.377829607512 -0.0000000247 0.00016860 0.00000846 0.00025043 8 -1104.377829611404 -0.0000000039 0.00002761 0.00000094 0.00007413 9 -1104.377829611502 -0.0000000001 0.00000579 0.00000023 0.00001408 10 -1104.377829611507 -0.0000000000 0.00000255 0.00000009 0.00000425 11 -1104.377829611507 0.0000000000 0.00000074 0.00000003 0.00000124 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 11 iterations. Time: 6.42 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3778296115 a.u. Electronic Energy : -1734.8463115644 a.u. Nuclear Repulsion Energy : 630.4684819529 a.u. ------------------------------------ Gradient Norm : 0.0000007430 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: -0.34489 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.23) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26010 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.17) ( 1 S 3p-1: -0.25) ( 1 S 3p0 : -0.24) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : -0.17) ( 2 S 3p-1: 0.25) ( 2 S 3p0 : -0.24) ( 5 C 1p0 : 0.16) ( 6 C 1p0 : 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25261 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.19) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : -0.26) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: -0.24) ( 2 S 3p0 : 0.26) ( 5 C 1p-1: 0.15) ( 5 C 1p0 : 0.15) ( 6 C 1p-1: 0.15) ( 6 C 1p0 : -0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.23992 a.u. ( 3 C 1p-1: 0.21) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.16) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.18) ( 9 C 2p-1: -0.15) ( 10 C 1p-1: 0.18) ( 10 C 1p0 : -0.18) ( 10 C 2p-1: 0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23851 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.16) ( 4 C 1p-1: 0.15) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.18) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02752 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.17) ( 6 C 2p-1: 0.17) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.26) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.26) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02672 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.34) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.34) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.28) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.28) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.17) ( 9 C 2p-1: -0.27) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.17) ( 10 C 2p-1: -0.27) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04071 a.u. ( 1 S 3p+1: -0.46) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.46) ( 2 S 3p0 : -0.20) ( 3 C 3s : -0.32) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.22) ( 4 C 3s : -0.32) ( 4 C 1p0 : -0.16) ( 4 C 2p0 : -0.22) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.25) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : 0.25) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.38) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.38) ( 9 C 3s : 0.43) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.43) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04084 a.u. ( 1 S 2p+1: -0.17) ( 1 S 3p+1: -0.67) ( 1 S 3p-1: 0.21) ( 2 S 2p+1: -0.17) ( 2 S 3p+1: -0.67) ( 2 S 3p-1: 0.21) ( 3 C 3s : -0.98) ( 3 C 2p-1: 0.17) ( 3 C 2p0 : -0.25) ( 4 C 3s : 0.98) ( 4 C 2p-1: 0.17) ( 4 C 2p0 : 0.25) ( 5 C 2p+1: -0.17) ( 6 C 2p+1: -0.17) ( 7 C 2p-1: 0.24) ( 8 C 2p-1: 0.24) ( 9 C 2s : 0.15) ( 9 C 3s : 0.60) ( 9 C 2p-1: -0.17) ( 10 C 2s : -0.15) ( 10 C 3s : -0.60) ( 10 C 2p-1: -0.17) ( 11 H 2s : -0.20) ( 12 H 2s : 0.20) ( 15 H 2s : -0.20) ( 16 H 2s : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05295 a.u. ( 1 S 3p+1: 0.57) ( 2 S 3p+1: -0.57) ( 3 C 2s : 0.16) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.34) ( 4 C 2s : 0.16) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.34) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.22) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.22) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.17) ( 8 C 2p-1: 0.26) ( 8 C 2p0 : -0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.28) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.28) ( 15 H 2s : 0.36) ( 16 H 2s : 0.36) Ground State Dipole Moment ---------------------------- X : 0.000003 a.u. 0.000007 Debye Y : -0.000003 a.u. -0.000007 Debye Z : -0.212568 a.u. -0.540295 Debye Total : 0.212568 a.u. 0.540295 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.658328468600 -1.005823990846 1.135295335021 S -1.658365190053 1.005848244831 1.135290205690 C 0.708933334415 0.026310279134 0.076576851876 C -0.708953371694 -0.026285292668 0.076582794723 C 1.548834250816 0.827089008985 -0.670531922887 C -1.548857519126 -0.827069828876 -0.670516199235 C 2.933275681603 0.613210785289 -0.404411088839 C -2.933305710255 -0.613210065229 -0.404409489271 C 3.143698616617 -0.347485681930 0.553347250331 C -3.143728229136 0.347488210083 0.553347236205 H 1.169383265137 1.551870347159 -1.392931242513 H -1.169400569811 -1.551853102778 -1.392908616831 H 3.740147278285 1.152696796239 -0.903177666532 H -3.740170548318 -1.152704688722 -0.903178139963 H 4.094715129773 -0.705897683354 0.946339635286 H -4.094744115787 0.705896277329 0.946340345516 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000160950916 -0.000024460841 0.000002748132 S -0.000161531726 0.000024491627 0.000002067519 C -0.036991312173 -0.001771153028 -0.000143589901 C 0.036996391800 0.001770939734 -0.000142670420 C -0.000301722898 -0.000079266614 0.000073393655 C 0.000300989697 0.000082467310 0.000076831438 C 0.000165271985 -0.000290643813 -0.000099694770 C -0.000169999615 0.000288303016 -0.000102480833 C -0.000064032843 0.000157602182 0.000167239356 C 0.000064941888 -0.000158379811 0.000167418526 H 0.000081430885 0.000103916241 -0.000048206840 H -0.000082011170 -0.000103165565 -0.000047311069 H 0.000013751388 0.000021907021 -0.000049154917 H -0.000014216601 -0.000021993347 -0.000049522005 H 0.000077256707 0.000103777162 0.000088343278 H -0.000076160933 -0.000104340534 0.000087844289 *** Time spent in gradient calculation: 6.38 sec *** * Info * Energy : -1104.3778296115 a.u. * Info * Gradient : 1.309608e-02 a.u. (RMS) * Info * 3.703903e-02 a.u. (Max) * Info * Time : 12.94 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 630.4978590372 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 241764 points generated in 0.14 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.378207853946 0.0000000000 0.01476870 0.00087600 0.00000000 2 -1104.377830484081 0.0003773699 0.00140934 0.00006015 0.00610442 3 -1104.377830279234 0.0000002048 0.00204032 0.00008034 0.00233477 4 -1104.377830860926 -0.0000005817 0.00053536 0.00002393 0.00121251 5 -1104.377830893155 -0.0000000322 0.00024789 0.00001208 0.00034016 6 -1104.377830898669 -0.0000000055 0.00014597 0.00000652 0.00016516 7 -1104.377830901643 -0.0000000030 0.00002554 0.00000104 0.00007154 8 -1104.377830901725 -0.0000000001 0.00000643 0.00000024 0.00001394 9 -1104.377830901732 -0.0000000000 0.00000166 0.00000007 0.00000327 10 -1104.377830901730 0.0000000000 0.00000050 0.00000002 0.00000135 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 10 iterations. Time: 5.94 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3778309017 a.u. Electronic Energy : -1734.8756899390 a.u. Nuclear Repulsion Energy : 630.4978590372 a.u. ------------------------------------ Gradient Norm : 0.0000005006 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: -0.34494 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.23) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26012 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.17) ( 1 S 3p-1: -0.25) ( 1 S 3p0 : -0.24) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : -0.17) ( 2 S 3p-1: 0.25) ( 2 S 3p0 : -0.24) ( 5 C 1p0 : 0.16) ( 6 C 1p0 : 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25262 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.19) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : -0.26) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: -0.24) ( 2 S 3p0 : 0.26) ( 5 C 1p-1: 0.15) ( 5 C 1p0 : 0.15) ( 6 C 1p-1: 0.15) ( 6 C 1p0 : -0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.23970 a.u. ( 3 C 1p-1: 0.21) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.16) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.18) ( 9 C 2p-1: -0.15) ( 10 C 1p-1: 0.18) ( 10 C 1p0 : -0.18) ( 10 C 2p-1: 0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23871 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.16) ( 4 C 1p-1: 0.15) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.18) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02753 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.17) ( 6 C 2p-1: 0.17) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02670 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.34) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.34) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.28) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.28) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.17) ( 9 C 2p-1: -0.26) ( 9 C 2p0 : -0.17) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.17) ( 10 C 2p-1: -0.26) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04079 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.67) ( 1 S 3p-1: -0.21) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.67) ( 2 S 3p-1: -0.21) ( 3 C 3s : 0.98) ( 3 C 2p-1: -0.17) ( 3 C 2p0 : 0.25) ( 4 C 3s : -0.98) ( 4 C 2p-1: -0.17) ( 4 C 2p0 : -0.25) ( 5 C 2p+1: 0.17) ( 6 C 2p+1: 0.17) ( 7 C 2p-1: -0.25) ( 8 C 2p-1: -0.25) ( 9 C 2s : -0.15) ( 9 C 3s : -0.60) ( 9 C 2p-1: 0.17) ( 10 C 2s : 0.15) ( 10 C 3s : 0.60) ( 10 C 2p-1: 0.17) ( 11 H 2s : 0.20) ( 12 H 2s : -0.20) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04092 a.u. ( 1 S 3p+1: -0.46) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.46) ( 2 S 3p0 : -0.20) ( 3 C 3s : -0.32) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.22) ( 4 C 3s : -0.32) ( 4 C 1p0 : -0.16) ( 4 C 2p0 : -0.22) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.24) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : 0.24) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.38) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.38) ( 9 C 3s : 0.43) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.43) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05274 a.u. ( 1 S 3p+1: 0.57) ( 2 S 3p+1: -0.57) ( 3 C 2s : 0.16) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.34) ( 4 C 2s : 0.16) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.34) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.22) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.22) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.17) ( 8 C 2p-1: 0.26) ( 8 C 2p0 : -0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.28) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.28) ( 15 H 2s : 0.36) ( 16 H 2s : 0.36) Ground State Dipole Moment ---------------------------- X : 0.000002 a.u. 0.000005 Debye Y : 0.000000 a.u. 0.000000 Debye Z : -0.213912 a.u. -0.543709 Debye Total : 0.213912 a.u. 0.543709 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.658462139634 -1.003047215372 1.138724612258 S -1.658479950900 1.003059185903 1.138712856915 C 0.708908064757 0.026843919992 0.078114534043 C -0.708937337473 -0.026853523341 0.078108323744 C 1.548526031794 0.826572172222 -0.670344033484 C -1.548552924451 -0.826585078548 -0.670348781856 C 2.933004169045 0.613427918782 -0.404412049144 C -2.933023044840 -0.613406632846 -0.404402919874 C 3.143664071832 -0.347561033293 0.553076011622 C -3.143692129711 0.347589008560 0.553076368681 H 1.168083066064 1.549751556734 -1.393680398042 H -1.168121405338 -1.549776849004 -1.393679619220 H 3.739751615498 1.151982705854 -0.904238952535 H -3.739775766722 -1.151956199085 -0.904226030497 H 4.094701858386 -0.707504655621 0.944389619540 H -4.094727270074 0.707544284191 0.944386290088 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000078199207 0.000125157232 0.000201305420 S -0.000080200533 -0.000125300124 0.000201152813 C -0.036949413218 -0.001705844567 -0.000264685628 C 0.036945735415 0.001704666466 -0.000266289581 C -0.000163828321 -0.000145934373 0.000061675015 C 0.000166319653 0.000140324185 0.000056113269 C 0.000160018957 -0.000004584283 -0.000007304795 C -0.000152814944 0.000009557852 -0.000002929949 C -0.000057194997 -0.000002754563 -0.000000208329 C 0.000051866089 0.000004349889 0.000001748103 H 0.000045434097 0.000025996068 0.000000191517 H -0.000044839779 -0.000026640980 -0.000000368598 H -0.000008726961 0.000014042439 -0.000008026411 H 0.000009636389 -0.000013633765 -0.000007717917 H 0.000016647051 0.000037582781 0.000009055105 H -0.000016841370 -0.000036979526 0.000009712060 *** Time spent in gradient calculation: 6.66 sec *** * Info * Energy : -1104.3778309017 a.u. * Info * Gradient : 1.307788e-02 a.u. (RMS) * Info * 3.698972e-02 a.u. (Max) * Info * Time : 12.77 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 630.5232203254 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 241754 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.378073822274 0.0000000000 0.01032538 0.00060416 0.00000000 2 -1104.377829571188 0.0002442511 0.00086054 0.00004184 0.00385831 3 -1104.377829593445 -0.0000000223 0.00100526 0.00004543 0.00147152 4 -1104.377829713925 -0.0000001205 0.00044752 0.00002114 0.00068253 5 -1104.377829739910 -0.0000000260 0.00013849 0.00000618 0.00024784 6 -1104.377829740819 -0.0000000009 0.00011130 0.00000465 0.00009614 7 -1104.377829742474 -0.0000000017 0.00001695 0.00000060 0.00005136 8 -1104.377829742512 -0.0000000000 0.00000363 0.00000013 0.00000922 9 -1104.377829742516 -0.0000000000 0.00000120 0.00000005 0.00000219 10 -1104.377829742514 0.0000000000 0.00000021 0.00000001 0.00000087 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 10 iterations. Time: 5.92 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3778297425 a.u. Electronic Energy : -1734.9010500679 a.u. Nuclear Repulsion Energy : 630.5232203254 a.u. ------------------------------------ Gradient Norm : 0.0000002123 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: -0.34498 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.23) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26013 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.17) ( 1 S 3p-1: -0.25) ( 1 S 3p0 : -0.24) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : -0.17) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.24) ( 5 C 1p0 : 0.16) ( 6 C 1p0 : 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25263 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.19) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : -0.25) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: -0.24) ( 2 S 3p0 : 0.25) ( 5 C 1p-1: 0.15) ( 5 C 1p0 : 0.15) ( 6 C 1p-1: 0.15) ( 6 C 1p0 : -0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.23958 a.u. ( 3 C 1p-1: 0.21) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.16) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.18) ( 9 C 2p-1: -0.15) ( 10 C 1p-1: 0.18) ( 10 C 1p0 : -0.18) ( 10 C 2p-1: 0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23879 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.16) ( 4 C 1p-1: 0.15) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.18) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02748 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.17) ( 6 C 2p-1: 0.17) ( 7 C 2p-1: -0.15) ( 8 C 2p-1: 0.15) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02672 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.34) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.34) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.28) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.28) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.17) ( 9 C 2p-1: -0.26) ( 9 C 2p0 : -0.17) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.17) ( 10 C 2p-1: -0.26) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04084 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.67) ( 1 S 3p-1: -0.21) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.68) ( 2 S 3p-1: -0.21) ( 3 C 3s : 0.98) ( 3 C 2p-1: -0.17) ( 3 C 2p0 : 0.25) ( 4 C 3s : -0.98) ( 4 C 2p-1: -0.17) ( 4 C 2p0 : -0.25) ( 5 C 2p+1: 0.17) ( 6 C 2p+1: 0.17) ( 7 C 2p-1: -0.25) ( 8 C 2p-1: -0.24) ( 9 C 2s : -0.15) ( 9 C 3s : -0.60) ( 9 C 2p-1: 0.17) ( 10 C 2s : 0.15) ( 10 C 3s : 0.60) ( 10 C 2p-1: 0.17) ( 11 H 2s : 0.20) ( 12 H 2s : -0.20) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04100 a.u. ( 1 S 3p+1: -0.47) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.46) ( 2 S 3p0 : -0.20) ( 3 C 3s : -0.32) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.22) ( 4 C 3s : -0.31) ( 4 C 1p0 : -0.16) ( 4 C 2p0 : -0.22) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.24) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : 0.24) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.38) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.38) ( 9 C 3s : 0.44) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.43) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05268 a.u. ( 1 S 3p+1: 0.57) ( 2 S 3p+1: -0.57) ( 3 C 2s : 0.16) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.34) ( 4 C 2s : 0.16) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.34) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.22) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.22) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.18) ( 8 C 2p-1: 0.26) ( 8 C 2p0 : -0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.28) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.28) ( 15 H 2s : 0.36) ( 16 H 2s : 0.36) Ground State Dipole Moment ---------------------------- X : -0.000011 a.u. -0.000029 Debye Y : 0.000000 a.u. 0.000000 Debye Z : -0.214945 a.u. -0.546337 Debye Total : 0.214945 a.u. 0.546337 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.658554144409 -1.001356580166 1.141164221144 S -1.658593041556 1.001396312751 1.141178601983 C 0.708903560926 0.027159677545 0.079660251468 C -0.708920592838 -0.027095912308 0.079678770495 C 1.548179965807 0.826051155490 -0.670224410367 C -1.548212719002 -0.825993170852 -0.670184192972 C 2.932602398179 0.612671664700 -0.404837517709 C -2.932659843290 -0.612704403958 -0.404850905014 C 3.143666094999 -0.347353826011 0.553573671940 C -3.143671243920 0.347328648014 0.553564093591 H 1.167061023226 1.548021482771 -1.394380432975 H -1.167066361524 -1.547952224859 -1.394335426622 H 3.739334595463 1.150067067561 -0.905916352462 H -3.739379884269 -1.150122339140 -0.905928271693 H 4.094751753111 -0.707723244266 0.944316877185 H -4.094757965305 0.707684221479 0.944315542204 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000018443604 0.000171685110 0.000209643924 S -0.000011949606 -0.000167106548 0.000214006137 C -0.036911869195 -0.001742843093 -0.000237068643 C 0.036922558516 0.001746129202 -0.000234362185 C -0.000043251448 -0.000024244402 0.000022503318 C 0.000033932040 0.000042677599 0.000041205456 C 0.000031581400 0.000002120221 0.000005716419 C -0.000057592704 -0.000019655190 -0.000010381097 C -0.000005195113 -0.000014194826 -0.000008385220 C 0.000027253920 0.000007251653 -0.000016174448 H 0.000009778469 0.000000948449 0.000006060529 H -0.000012089715 0.000000582397 0.000007598714 H -0.000010549386 -0.000000647628 -0.000001748528 H 0.000007708334 -0.000001021229 -0.000003336281 H -0.000002293485 0.000005875881 -0.000005151598 H 0.000003539855 -0.000007565344 -0.000006909794 *** Time spent in gradient calculation: 6.46 sec *** * Info * Energy : -1104.3778297425 a.u. * Info * Gradient : 1.306742e-02 a.u. (RMS) * Info * 3.696457e-02 a.u. (Max) * Info * Time : 12.53 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 630.5346494255 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 241756 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.377866653479 0.0000000000 0.00450841 0.00026217 0.00000000 2 -1104.377828906598 0.0000377469 0.00039051 0.00001731 0.00163430 3 -1104.377828921138 -0.0000000145 0.00037948 0.00000970 0.00061685 4 -1104.377828938884 -0.0000000177 0.00012732 0.00000445 0.00024095 5 -1104.377828940859 -0.0000000020 0.00005331 0.00000228 0.00009572 6 -1104.377828941062 -0.0000000002 0.00004044 0.00000199 0.00003939 7 -1104.377828941282 -0.0000000002 0.00000870 0.00000036 0.00001797 8 -1104.377828941292 -0.0000000000 0.00000237 0.00000010 0.00000446 9 -1104.377828941291 0.0000000000 0.00000072 0.00000002 0.00000128 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 9 iterations. Time: 5.42 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3778289413 a.u. Electronic Energy : -1734.9124783668 a.u. Nuclear Repulsion Energy : 630.5346494255 a.u. ------------------------------------ Gradient Norm : 0.0000007214 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: -0.34500 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.23) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26014 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.17) ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.24) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : -0.17) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.24) ( 5 C 1p0 : 0.16) ( 6 C 1p0 : 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25263 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.19) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : -0.25) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: -0.24) ( 2 S 3p0 : 0.25) ( 5 C 1p-1: 0.15) ( 5 C 1p0 : 0.15) ( 6 C 1p-1: 0.15) ( 6 C 1p0 : -0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.23953 a.u. ( 3 C 1p-1: 0.21) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.16) ( 4 C 1p-1: -0.22) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.16) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.18) ( 9 C 2p-1: -0.15) ( 10 C 1p-1: 0.18) ( 10 C 1p0 : -0.18) ( 10 C 2p-1: 0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23884 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.16) ( 4 C 1p-1: 0.15) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.18) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02744 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.17) ( 6 C 2p-1: 0.17) ( 7 C 2p-1: -0.15) ( 8 C 2p-1: 0.15) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02675 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.34) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.34) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.28) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.28) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.17) ( 9 C 2p-1: -0.26) ( 9 C 2p0 : -0.17) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.17) ( 10 C 2p-1: -0.26) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04089 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 1 S 3p-1: -0.21) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.67) ( 2 S 3p-1: -0.21) ( 3 C 3s : 0.99) ( 3 C 2p-1: -0.17) ( 3 C 2p0 : 0.26) ( 4 C 3s : -0.98) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : -0.25) ( 5 C 2p+1: 0.17) ( 6 C 2p+1: 0.17) ( 7 C 2p-1: -0.24) ( 8 C 2p-1: -0.25) ( 9 C 2s : -0.15) ( 9 C 3s : -0.61) ( 9 C 2p-1: 0.17) ( 10 C 3s : 0.59) ( 10 C 2p-1: 0.17) ( 11 H 2s : 0.20) ( 12 H 2s : -0.20) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04102 a.u. ( 1 S 3p+1: -0.45) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.47) ( 2 S 3p0 : -0.20) ( 3 C 3s : -0.30) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.22) ( 4 C 3s : -0.33) ( 4 C 1p0 : -0.16) ( 4 C 2p0 : -0.23) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.24) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : 0.24) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.20) ( 7 C 2p0 : -0.38) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.38) ( 9 C 3s : 0.42) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.44) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05267 a.u. ( 1 S 3p+1: 0.57) ( 2 S 3p+1: -0.57) ( 3 C 2s : 0.16) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.34) ( 4 C 2s : 0.16) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.34) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.22) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.22) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.17) ( 8 C 2p-1: 0.26) ( 8 C 2p0 : -0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.28) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.28) ( 15 H 2s : 0.36) ( 16 H 2s : 0.36) Ground State Dipole Moment ---------------------------- X : 0.000042 a.u. 0.000106 Debye Y : -0.000010 a.u. -0.000025 Debye Z : -0.215140 a.u. -0.546830 Debye Total : 0.215140 a.u. 0.546830 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.658488112600 -1.000909606721 1.142240143554 S -1.658494651419 1.000864610742 1.142179606935 C 0.708893945873 0.026971861443 0.080333480339 C -0.708937480014 -0.027093340471 0.080289033414 C 1.548160711058 0.825344083868 -0.670242875370 C -1.548158609523 -0.825469439771 -0.670324968877 C 2.932571712433 0.612233151475 -0.404845366503 C -2.932504541702 -0.612116262897 -0.404785833254 C 3.143575532107 -0.347277108605 0.554120838432 C -3.143675338850 0.347392122703 0.554144494501 H 1.166796751998 1.546715032680 -1.394868959620 H -1.166865810592 -1.546885971299 -1.394948068346 H 3.739356098459 1.149251856349 -0.906267721936 H -3.739313022737 -1.149094625029 -0.906203755452 H 4.094633273825 -0.707611247807 0.944960673747 H -4.094735649608 0.707764591202 0.944950637427 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000023492362 0.000176527125 0.000188304376 S 0.000003581453 -0.000192702421 0.000173259624 C -0.036926266804 -0.001804580732 -0.000169147137 C 0.036901100887 0.001794152782 -0.000176010765 C 0.000028937237 -0.000022841326 0.000014009680 C -0.000001830950 -0.000025874329 -0.000035746845 C 0.000026340262 0.000046476092 -0.000013316830 C 0.000046952618 0.000003573941 0.000033090467 C -0.000029336412 -0.000000616188 -0.000021584983 C -0.000036274898 0.000020448121 0.000000426951 H -0.000001020295 -0.000007706147 0.000003105140 H 0.000007697974 0.000003446405 -0.000001093695 H 0.000001490999 0.000001968099 -0.000002404557 H 0.000006421156 0.000002922828 0.000002261558 H -0.000006109321 -0.000000991293 -0.000008519249 H 0.000001788249 0.000005822874 -0.000003579690 *** Time spent in gradient calculation: 6.31 sec *** * Info * Energy : -1104.3778289413 a.u. * Info * Gradient : 1.306695e-02 a.u. (RMS) * Info * 3.697072e-02 a.u. (Max) * Info * Time : 11.88 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 630.5408019222 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 241752 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.377816477298 0.0000000000 0.00280448 0.00015527 0.00000000 2 -1104.377828469474 -0.0000119922 0.00031517 0.00001126 0.00101707 3 -1104.377828460795 0.0000000087 0.00044211 0.00001316 0.00045944 4 -1104.377828487059 -0.0000000263 0.00010286 0.00000531 0.00023733 5 -1104.377828487910 -0.0000000009 0.00007065 0.00000369 0.00007835 6 -1104.377828488558 -0.0000000006 0.00001832 0.00000072 0.00003397 7 -1104.377828488590 -0.0000000000 0.00001109 0.00000044 0.00001278 8 -1104.377828488607 -0.0000000000 0.00000116 0.00000004 0.00000485 9 -1104.377828488608 -0.0000000000 0.00000056 0.00000002 0.00000075 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 9 iterations. Time: 5.81 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3778284886 a.u. Electronic Energy : -1734.9186304108 a.u. Nuclear Repulsion Energy : 630.5408019222 a.u. ------------------------------------ Gradient Norm : 0.0000005579 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: -0.34500 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.23) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26014 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.17) ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.24) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : -0.17) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.24) ( 5 C 1p0 : 0.16) ( 6 C 1p0 : 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25263 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.19) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : -0.25) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: -0.24) ( 2 S 3p0 : 0.25) ( 5 C 1p-1: 0.15) ( 5 C 1p0 : 0.15) ( 6 C 1p-1: 0.15) ( 6 C 1p0 : -0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.23950 a.u. ( 3 C 1p-1: 0.22) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.16) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.18) ( 9 C 2p-1: -0.15) ( 10 C 1p-1: 0.18) ( 10 C 1p0 : -0.18) ( 10 C 2p-1: 0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23886 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.16) ( 4 C 1p-1: 0.15) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.18) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02742 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.17) ( 6 C 2p-1: 0.17) ( 7 C 2p-1: -0.15) ( 8 C 2p-1: 0.15) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02677 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.34) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.34) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.28) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.28) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.17) ( 9 C 2p-1: -0.26) ( 9 C 2p0 : -0.17) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.17) ( 10 C 2p-1: -0.26) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04092 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.67) ( 1 S 3p-1: -0.21) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.68) ( 2 S 3p-1: -0.21) ( 3 C 3s : 0.98) ( 3 C 2p-1: -0.16) ( 3 C 2p0 : 0.25) ( 4 C 3s : -0.99) ( 4 C 2p-1: -0.17) ( 4 C 2p0 : -0.26) ( 5 C 2p+1: 0.17) ( 6 C 2p+1: 0.17) ( 7 C 2p-1: -0.25) ( 8 C 2p-1: -0.24) ( 9 C 3s : -0.59) ( 9 C 2p-1: 0.17) ( 10 C 2s : 0.15) ( 10 C 3s : 0.61) ( 10 C 2p-1: 0.17) ( 11 H 2s : 0.20) ( 12 H 2s : -0.20) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04102 a.u. ( 1 S 3p+1: -0.48) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.45) ( 2 S 3p0 : -0.20) ( 3 C 3s : -0.34) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.23) ( 4 C 3s : -0.30) ( 4 C 1p0 : -0.16) ( 4 C 2p0 : -0.22) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.24) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : 0.24) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.38) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.20) ( 8 C 2p0 : -0.38) ( 9 C 3s : 0.45) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.42) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05268 a.u. ( 1 S 3p+1: 0.57) ( 2 S 3p+1: -0.57) ( 3 C 2s : 0.16) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.34) ( 4 C 2s : 0.16) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.34) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.22) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.22) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.17) ( 8 C 2p-1: 0.26) ( 8 C 2p0 : -0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.28) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.28) ( 15 H 2s : 0.36) ( 16 H 2s : 0.36) Ground State Dipole Moment ---------------------------- X : -0.000032 a.u. -0.000082 Debye Y : 0.000011 a.u. 0.000028 Debye Z : -0.215158 a.u. -0.546877 Debye Total : 0.215158 a.u. 0.546877 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.658357846869 -1.000763630922 1.142872921176 S -1.658370012652 1.000816858367 1.142889814994 C 0.708908033171 0.026914011951 0.080784271578 C -0.708934621116 -0.026856777991 0.080798095642 C 1.548179954950 0.824932728038 -0.670242278844 C -1.548233123611 -0.824878177426 -0.670203677863 C 2.932494361083 0.611626766658 -0.404633738690 C -2.932574429386 -0.611669688611 -0.404659712842 C 3.143592769912 -0.347511664667 0.554696157368 C -3.143560583988 0.347486859258 0.554678504153 H 1.166823753925 1.546057323906 -1.395133550505 H -1.166850926059 -1.545993453561 -1.395088524662 H 3.739382559805 1.148373446110 -0.906194946739 H -3.739463505823 -1.148430222530 -0.906209346477 H 4.094612303935 -0.707820548221 0.945673374734 H -4.094571675618 0.707793831284 0.945673479179 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000023410432 0.000194976004 0.000143208303 S 0.000035570681 -0.000182095719 0.000154901977 C -0.036911772434 -0.001837191999 -0.000123026817 C 0.036918153275 0.001843320925 -0.000121424365 C 0.000036395455 0.000036082274 -0.000050618927 C -0.000051356015 -0.000014363902 -0.000028607776 C -0.000063277915 0.000001146272 0.000024193451 C 0.000025843166 -0.000027678665 -0.000000359292 C 0.000035368767 -0.000007573260 0.000004505548 C 0.000003171507 -0.000003254671 -0.000007526773 H -0.000015190430 -0.000003735796 -0.000005949875 H 0.000011634729 0.000005509778 -0.000004328068 H 0.000002312611 -0.000000627747 0.000002134714 H -0.000006177588 -0.000002185852 -0.000000520763 H 0.000000441580 -0.000008114203 -0.000000681433 H 0.000002305023 0.000005774973 -0.000002950934 *** Time spent in gradient calculation: 6.29 sec *** * Info * Energy : -1104.3778284886 a.u. * Info * Gradient : 1.306801e-02 a.u. (RMS) * Info * 3.696434e-02 a.u. (Max) * Info * Time : 12.26 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 630.5377991921 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 241748 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.377824632583 0.0000000000 0.00247493 0.00013094 0.00000000 2 -1104.377828294219 -0.0000036616 0.00018560 0.00000814 0.00089019 3 -1104.377828296441 -0.0000000022 0.00020483 0.00000741 0.00029711 4 -1104.377828301531 -0.0000000051 0.00008462 0.00000365 0.00014149 5 -1104.377828302374 -0.0000000008 0.00003970 0.00000208 0.00005725 6 -1104.377828302543 -0.0000000002 0.00001942 0.00000077 0.00002373 7 -1104.377828302594 -0.0000000001 0.00000533 0.00000026 0.00001055 8 -1104.377828302597 -0.0000000000 0.00000098 0.00000004 0.00000232 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 8 iterations. Time: 4.64 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3778283026 a.u. Electronic Energy : -1734.9156274946 a.u. Nuclear Repulsion Energy : 630.5377991921 a.u. ------------------------------------ Gradient Norm : 0.0000009755 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: -0.34500 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.23) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26014 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.17) ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.24) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : -0.17) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.24) ( 5 C 1p0 : 0.16) ( 6 C 1p0 : 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25263 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.19) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : -0.25) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: -0.24) ( 2 S 3p0 : 0.25) ( 5 C 1p-1: 0.15) ( 5 C 1p0 : 0.15) ( 6 C 1p-1: 0.15) ( 6 C 1p0 : -0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.23948 a.u. ( 3 C 1p-1: 0.21) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.16) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.18) ( 9 C 2p-1: -0.15) ( 10 C 1p-1: 0.18) ( 10 C 1p0 : -0.18) ( 10 C 2p-1: 0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23887 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.16) ( 4 C 1p-1: 0.15) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.18) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02740 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.17) ( 6 C 2p-1: 0.17) ( 7 C 2p-1: -0.15) ( 8 C 2p-1: 0.15) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02679 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.34) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.34) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.28) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.28) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.17) ( 9 C 2p-1: -0.26) ( 9 C 2p0 : -0.17) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.17) ( 10 C 2p-1: -0.26) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04092 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.68) ( 1 S 3p-1: -0.21) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.67) ( 2 S 3p-1: -0.21) ( 3 C 3s : 0.98) ( 3 C 2p-1: -0.17) ( 3 C 2p0 : 0.25) ( 4 C 3s : -0.98) ( 4 C 2p-1: -0.17) ( 4 C 2p0 : -0.25) ( 5 C 2p+1: 0.17) ( 6 C 2p+1: 0.17) ( 7 C 2p-1: -0.24) ( 8 C 2p-1: -0.24) ( 9 C 2s : -0.15) ( 9 C 3s : -0.60) ( 9 C 2p-1: 0.17) ( 10 C 2s : 0.15) ( 10 C 3s : 0.60) ( 10 C 2p-1: 0.17) ( 11 H 2s : 0.20) ( 12 H 2s : -0.20) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04102 a.u. ( 1 S 3p+1: -0.46) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.46) ( 2 S 3p0 : -0.20) ( 3 C 3s : -0.32) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.22) ( 4 C 3s : -0.32) ( 4 C 1p0 : -0.16) ( 4 C 2p0 : -0.22) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.24) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : 0.24) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.38) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.19) ( 8 C 2p0 : -0.38) ( 9 C 3s : 0.43) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.43) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05267 a.u. ( 1 S 3p+1: 0.57) ( 2 S 3p+1: -0.57) ( 3 C 2s : 0.16) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.34) ( 4 C 2s : 0.16) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.34) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.22) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.22) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.17) ( 8 C 2p-1: 0.26) ( 8 C 2p0 : -0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.28) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.28) ( 15 H 2s : 0.36) ( 16 H 2s : 0.36) Ground State Dipole Moment ---------------------------- X : -0.000005 a.u. -0.000012 Debye Y : -0.000003 a.u. -0.000008 Debye Z : -0.215305 a.u. -0.547251 Debye Total : 0.215305 a.u. 0.547251 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.658342580981 -1.000576683110 1.143506916237 S -1.658387613182 1.000608127258 1.143518826776 C 0.708912254104 0.026945481684 0.081188698105 C -0.708928057320 -0.026886244526 0.081206638244 C 1.548223602099 0.824629792194 -0.670106852576 C -1.548249191708 -0.824578562142 -0.670070168464 C 2.932567328150 0.611178677010 -0.404667546567 C -2.932613532725 -0.611202688671 -0.404675062753 C 3.143577714194 -0.347607898527 0.555024318690 C -3.143596809369 0.347587732145 0.555018602620 H 1.166922473911 1.545657158412 -1.395122361764 H -1.166923087351 -1.545595577771 -1.395081160405 H 3.739464701229 1.147692575264 -0.906459248304 H -3.739497017511 -1.147738361993 -0.906468014952 H 4.094590067387 -0.707808872426 0.946117964401 H -4.094613078223 0.707773034853 0.946115396894 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000021726041 0.000177807988 0.000148639542 S 0.000025808121 -0.000176663819 0.000150077874 C -0.036909566522 -0.001803233500 -0.000140975572 C 0.036919941432 0.001805740123 -0.000137988822 C 0.000023150237 0.000026776465 -0.000023005236 C -0.000029515254 -0.000012368249 -0.000007931408 C -0.000034091292 -0.000008622251 -0.000000290588 C 0.000015092633 -0.000003824514 -0.000011941659 C 0.000015578815 0.000004364245 0.000006342715 C -0.000001608107 -0.000008914612 0.000001165032 H -0.000011044820 -0.000000594620 -0.000001849546 H 0.000009413138 0.000001957923 -0.000000430944 H 0.000002100914 0.000000012972 0.000001083278 H -0.000004285188 -0.000001080443 0.000000061121 H -0.000000190640 -0.000003309479 0.000000775667 H 0.000000946342 0.000001945381 -0.000000711747 *** Time spent in gradient calculation: 6.27 sec *** * Info * Energy : -1104.3778283026 a.u. * Info * Gradient : 1.306729e-02 a.u. (RMS) * Info * 3.696433e-02 a.u. (Max) * Info * Time : 11.06 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 630.5288677082 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 241748 points generated in 0.13 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.377761215643 0.0000000000 0.00196563 0.00011866 0.00000000 2 -1104.377828216992 -0.0000670013 0.00016748 0.00000640 0.00062041 3 -1104.377828212758 0.0000000042 0.00025911 0.00001264 0.00025387 4 -1104.377828221983 -0.0000000092 0.00007333 0.00000342 0.00014178 5 -1104.377828222574 -0.0000000006 0.00003033 0.00000110 0.00003827 6 -1104.377828222681 -0.0000000001 0.00001103 0.00000039 0.00001738 7 -1104.377828222697 -0.0000000000 0.00000361 0.00000011 0.00000714 8 -1104.377828222698 -0.0000000000 0.00000105 0.00000003 0.00000204 9 -1104.377828222698 0.0000000000 0.00000025 0.00000001 0.00000056 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 9 iterations. Time: 5.25 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3778282227 a.u. Electronic Energy : -1734.9066959309 a.u. Nuclear Repulsion Energy : 630.5288677082 a.u. ------------------------------------ Gradient Norm : 0.0000002536 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: -0.34500 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.23) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26014 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.17) ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.24) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : -0.17) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.24) ( 5 C 1p0 : 0.16) ( 6 C 1p0 : 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25263 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.19) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : -0.25) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: -0.24) ( 2 S 3p0 : 0.25) ( 5 C 1p-1: 0.15) ( 5 C 1p0 : 0.15) ( 6 C 1p-1: 0.15) ( 6 C 1p0 : -0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.23948 a.u. ( 3 C 1p-1: 0.21) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.16) ( 4 C 1p-1: -0.21) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.16) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.18) ( 9 C 2p-1: -0.15) ( 10 C 1p-1: 0.18) ( 10 C 1p0 : -0.18) ( 10 C 2p-1: 0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23889 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.16) ( 4 C 1p-1: 0.15) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.18) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02739 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.17) ( 6 C 2p-1: 0.17) ( 7 C 2p-1: -0.15) ( 8 C 2p-1: 0.15) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.27) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02681 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.34) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.34) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.28) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.28) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.17) ( 9 C 2p-1: -0.27) ( 9 C 2p0 : -0.17) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.17) ( 10 C 2p-1: -0.26) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04092 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.67) ( 1 S 3p-1: -0.21) ( 2 S 2p+1: 0.17) ( 2 S 3p+1: 0.68) ( 2 S 3p-1: -0.21) ( 3 C 3s : 0.98) ( 3 C 2p-1: -0.16) ( 3 C 2p0 : 0.25) ( 4 C 3s : -0.99) ( 4 C 2p-1: -0.17) ( 4 C 2p0 : -0.26) ( 5 C 2p+1: 0.17) ( 6 C 2p+1: 0.17) ( 7 C 2p-1: -0.25) ( 8 C 2p-1: -0.24) ( 9 C 2s : -0.15) ( 9 C 3s : -0.59) ( 9 C 2p-1: 0.17) ( 10 C 2s : 0.15) ( 10 C 3s : 0.61) ( 10 C 2p-1: 0.17) ( 11 H 2s : 0.20) ( 12 H 2s : -0.20) ( 15 H 2s : 0.20) ( 16 H 2s : -0.20) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04101 a.u. ( 1 S 3p+1: -0.47) ( 1 S 3p0 : -0.20) ( 2 S 3p+1: 0.45) ( 2 S 3p0 : -0.20) ( 3 C 3s : -0.33) ( 3 C 1p0 : -0.16) ( 3 C 2p0 : -0.23) ( 4 C 3s : -0.30) ( 4 C 1p0 : -0.16) ( 4 C 2p0 : -0.22) ( 5 C 2p-1: 0.22) ( 5 C 2p0 : 0.24) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : 0.24) ( 7 C 1p0 : -0.20) ( 7 C 2p-1: -0.19) ( 7 C 2p0 : -0.38) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.20) ( 8 C 2p0 : -0.38) ( 9 C 3s : 0.44) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.20) ( 10 C 3s : 0.43) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.18) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05267 a.u. ( 1 S 3p+1: 0.57) ( 2 S 3p+1: -0.57) ( 3 C 2s : 0.16) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.34) ( 4 C 2s : 0.16) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.34) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.22) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.22) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.17) ( 8 C 2p-1: 0.26) ( 8 C 2p0 : -0.17) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.28) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.28) ( 15 H 2s : 0.36) ( 16 H 2s : 0.36) Ground State Dipole Moment ---------------------------- X : -0.000012 a.u. -0.000032 Debye Y : 0.000010 a.u. 0.000025 Debye Z : -0.215387 a.u. -0.547459 Debye Total : 0.215387 a.u. 0.547459 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.658283514895 -1.000738658230 1.144204389279 S -1.658271350856 1.000760435570 1.144182330067 C 0.708902086361 0.026816272910 0.081720641644 C -0.708944527313 -0.026849439715 0.081701580800 C 1.548372144304 0.824169027318 -0.669682073889 C -1.548416016162 -0.824201519990 -0.669704191467 C 2.932738205426 0.610564729290 -0.404313484518 C -2.932767086772 -0.610541235583 -0.404308921686 C 3.143578504077 -0.348054792968 0.555563360747 C -3.143578062292 0.348095673995 0.555558598665 H 1.167282447412 1.545233035606 -1.394771279175 H -1.167348359867 -1.545284254022 -1.394787544922 H 3.739659607632 1.146929983153 -0.906220407592 H -3.739710620492 -1.146888943076 -0.906198523572 H 4.094565340355 -0.708202777470 0.946771465959 H -4.094553386461 0.708270366066 0.946769699251 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S -0.000002708260 0.000162363015 0.000158080461 S 0.000004157899 -0.000155786072 0.000163062324 C -0.036926976421 -0.001758424887 -0.000164916719 C 0.036914894044 0.001758353823 -0.000168423580 C -0.000006178004 -0.000007450637 0.000009544231 C 0.000006435782 -0.000001033997 0.000000014413 C 0.000009678288 -0.000008768896 -0.000012023876 C -0.000004042118 0.000011179150 -0.000009563955 C -0.000001168908 0.000007972688 0.000002557084 C 0.000004041219 -0.000007946442 0.000003047990 H -0.000000461275 0.000003091290 0.000001292924 H 0.000000722535 -0.000004031580 0.000000102081 H 0.000000573825 0.000002326443 -0.000000488615 H 0.000000371976 -0.000002423963 -0.000000585050 H 0.000001789208 0.000004233980 0.000000329483 H -0.000001128808 -0.000003649967 0.000001178199 *** Time spent in gradient calculation: 6.56 sec *** * Info * Energy : -1104.3778282227 a.u. * Info * Gradient : 1.306870e-02 a.u. (RMS) * Info * 3.696919e-02 a.u. (Max) * Info * Time : 11.97 sec * Info * Computing energy and gradient... Self Consistent Field Driver Setup ==================================== Wave Function Model : Spin-Restricted Kohn-Sham Initial Guess Model : Restart from Checkpoint Convergence Accelerator : 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: 630.5223938861 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 241750 points generated in 0.12 sec. * Info * Restarting from checkpoint file: bithio-freeze_scf.h5 * 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 -1104.377740689671 0.0000000000 0.00243364 0.00012579 0.00000000 2 -1104.377828157610 -0.0000874679 0.00024599 0.00001430 0.00069556 3 -1104.377828131368 0.0000000262 0.00050644 0.00002871 0.00041773 4 -1104.377828168090 -0.0000000367 0.00006322 0.00000211 0.00023755 5 -1104.377828168447 -0.0000000004 0.00003600 0.00000128 0.00004525 6 -1104.377828168595 -0.0000000001 0.00001310 0.00000038 0.00001784 7 -1104.377828168615 -0.0000000000 0.00000541 0.00000015 0.00000827 8 -1104.377828168619 -0.0000000000 0.00000068 0.00000002 0.00000283 * Info * Checkpoint written to file: bithio-freeze_scf.h5 * Info * SCF results written to file: bithio-freeze.h5 *** SCF converged in 8 iterations. Time: 4.67 sec. Spin-Restricted Kohn-Sham: -------------------------- Total Energy : -1104.3778281686 a.u. Electronic Energy : -1734.9002220547 a.u. Nuclear Repulsion Energy : 630.5223938861 a.u. ------------------------------------ Gradient Norm : 0.0000006835 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: -0.34499 a.u. ( 1 S 4s : 0.17) ( 1 S 2p-1: -0.17) ( 1 S 2p0 : 0.21) ( 1 S 3p-1: -0.18) ( 1 S 3p0 : 0.23) ( 2 S 4s : 0.17) ( 2 S 2p-1: 0.17) ( 2 S 2p0 : 0.21) ( 2 S 3p-1: 0.18) ( 2 S 3p0 : 0.23) Molecular Orbital No. 40: -------------------------- Occupation: 2.000 Energy: -0.26013 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.17) ( 1 S 3p-1: -0.26) ( 1 S 3p0 : -0.24) ( 2 S 2p-1: 0.18) ( 2 S 2p0 : -0.17) ( 2 S 3p-1: 0.26) ( 2 S 3p0 : -0.24) ( 5 C 1p0 : 0.16) ( 6 C 1p0 : 0.16) Molecular Orbital No. 41: -------------------------- Occupation: 2.000 Energy: -0.25262 a.u. ( 1 S 2p-1: -0.18) ( 1 S 2p0 : -0.19) ( 1 S 3p-1: -0.24) ( 1 S 3p0 : -0.25) ( 2 S 2p-1: -0.18) ( 2 S 2p0 : 0.19) ( 2 S 3p-1: -0.24) ( 2 S 3p0 : 0.25) ( 5 C 1p-1: 0.15) ( 5 C 1p0 : 0.15) ( 6 C 1p-1: 0.15) ( 6 C 1p0 : -0.15) Molecular Orbital No. 42: -------------------------- Occupation: 2.000 Energy: -0.23948 a.u. ( 3 C 1p-1: 0.21) ( 3 C 1p0 : 0.15) ( 3 C 2p-1: 0.16) ( 4 C 1p-1: -0.22) ( 4 C 1p0 : 0.15) ( 4 C 2p-1: -0.16) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.18) ( 9 C 2p-1: -0.15) ( 10 C 1p-1: 0.18) ( 10 C 1p0 : -0.18) ( 10 C 2p-1: 0.15) Molecular Orbital No. 43: -------------------------- Occupation: 2.000 Energy: -0.23890 a.u. ( 3 C 1p-1: 0.15) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.16) ( 4 C 1p-1: 0.15) ( 4 C 1p0 : -0.22) ( 4 C 2p0 : -0.16) ( 9 C 1p-1: -0.17) ( 9 C 1p0 : -0.18) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p0 : 0.16) Molecular Orbital No. 44: -------------------------- Occupation: 0.000 Energy: -0.02739 a.u. ( 1 S 3p-1: -0.33) ( 2 S 3p-1: 0.33) ( 3 C 1p0 : 0.22) ( 3 C 2p0 : 0.27) ( 4 C 1p0 : 0.22) ( 4 C 2p0 : 0.27) ( 5 C 2p-1: -0.17) ( 6 C 2p-1: 0.17) ( 7 C 2p-1: -0.15) ( 8 C 2p-1: 0.15) ( 9 C 1p-1: 0.17) ( 9 C 1p0 : 0.18) ( 9 C 2p-1: 0.17) ( 9 C 2p0 : 0.27) ( 10 C 1p-1: -0.17) ( 10 C 1p0 : 0.18) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.26) Molecular Orbital No. 45: -------------------------- Occupation: 0.000 Energy: -0.02682 a.u. ( 1 S 2p0 : 0.15) ( 1 S 3p0 : 0.34) ( 2 S 2p0 : -0.15) ( 2 S 3p0 : -0.34) ( 3 C 1p-1: -0.22) ( 3 C 2p-1: -0.28) ( 4 C 1p-1: -0.22) ( 4 C 2p-1: -0.28) ( 5 C 2p0 : 0.17) ( 6 C 2p0 : -0.17) ( 9 C 1p-1: -0.18) ( 9 C 1p0 : -0.17) ( 9 C 2p-1: -0.26) ( 9 C 2p0 : -0.16) ( 10 C 1p-1: -0.18) ( 10 C 1p0 : 0.17) ( 10 C 2p-1: -0.27) ( 10 C 2p0 : 0.17) Molecular Orbital No. 46: -------------------------- Occupation: 0.000 Energy: 0.04092 a.u. ( 1 S 2p+1: 0.17) ( 1 S 3p+1: 0.69) ( 1 S 3p-1: -0.21) ( 2 S 2p+1: 0.16) ( 2 S 3p+1: 0.65) ( 2 S 3p-1: -0.21) ( 3 C 3s : 1.00) ( 3 C 2p-1: -0.17) ( 3 C 2p0 : 0.26) ( 4 C 3s : -0.97) ( 4 C 2p-1: -0.16) ( 4 C 2p0 : -0.24) ( 5 C 2p+1: 0.17) ( 6 C 2p+1: 0.17) ( 7 C 2p-1: -0.24) ( 8 C 2p-1: -0.25) ( 9 C 2s : -0.16) ( 9 C 3s : -0.62) ( 9 C 2p-1: 0.16) ( 10 C 3s : 0.58) ( 10 C 1p-1: 0.15) ( 10 C 2p-1: 0.18) ( 11 H 2s : 0.21) ( 12 H 2s : -0.20) ( 15 H 2s : 0.20) ( 16 H 2s : -0.19) Molecular Orbital No. 47: -------------------------- Occupation: 0.000 Energy: 0.04101 a.u. ( 1 S 3p+1: -0.43) ( 1 S 3p0 : -0.19) ( 2 S 3p+1: 0.49) ( 2 S 3p0 : -0.21) ( 3 C 3s : -0.27) ( 3 C 1p0 : -0.15) ( 3 C 2p0 : -0.21) ( 4 C 3s : -0.36) ( 4 C 1p0 : -0.16) ( 4 C 2p0 : -0.23) ( 5 C 2p-1: 0.23) ( 5 C 2p0 : 0.24) ( 6 C 2p-1: -0.22) ( 6 C 2p0 : 0.24) ( 7 C 1p0 : -0.21) ( 7 C 2p-1: -0.20) ( 7 C 2p0 : -0.38) ( 8 C 1p0 : -0.20) ( 8 C 2p-1: 0.18) ( 8 C 2p0 : -0.38) ( 9 C 3s : 0.41) ( 9 C 1p0 : 0.15) ( 9 C 2p-1: 0.18) ( 9 C 2p0 : 0.21) ( 10 C 3s : 0.46) ( 10 C 1p0 : 0.15) ( 10 C 2p-1: -0.17) ( 10 C 2p0 : 0.20) Molecular Orbital No. 48: -------------------------- Occupation: 0.000 Energy: 0.05267 a.u. ( 1 S 3p+1: 0.57) ( 2 S 3p+1: -0.57) ( 3 C 2s : 0.16) ( 3 C 3s : 0.27) ( 3 C 2p-1: -0.34) ( 4 C 2s : 0.16) ( 4 C 3s : 0.27) ( 4 C 2p-1: 0.34) ( 5 C 2p-1: 0.25) ( 5 C 2p0 : 0.22) ( 6 C 2p-1: -0.25) ( 6 C 2p0 : 0.22) ( 7 C 2p-1: -0.26) ( 7 C 2p0 : -0.17) ( 8 C 2p-1: 0.26) ( 8 C 2p0 : -0.18) ( 9 C 2s : -0.17) ( 9 C 3s : -0.65) ( 9 C 1p-1: 0.15) ( 9 C 2p-1: 0.28) ( 10 C 2s : -0.17) ( 10 C 3s : -0.65) ( 10 C 1p-1: -0.15) ( 10 C 2p-1: -0.28) ( 15 H 2s : 0.36) ( 16 H 2s : 0.36) Ground State Dipole Moment ---------------------------- X : 0.000043 a.u. 0.000110 Debye Y : -0.000030 a.u. -0.000075 Debye Z : -0.215446 a.u. -0.547608 Debye Total : 0.215446 a.u. 0.547608 Debye SCF Gradient Driver ===================== Gradient Type : Analytical Exchange-Correlation Functional : B3LYP Molecular Grid Level : 4 Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.657980483846 -1.001197410124 1.145106173376 S -1.658086632568 1.001185631329 1.145115703534 C 0.708933612886 0.026667513223 0.082518459009 C -0.708928006866 -0.026601486216 0.082546806795 C 1.548664861801 0.823654184984 -0.668953991066 C -1.548640137677 -0.823605845759 -0.668915825469 C 2.932974782220 0.609608302190 -0.403562206634 C -2.932961448315 -0.609599860919 -0.403537492251 C 3.143454412881 -0.348985540297 0.556410875324 C -3.143566410374 0.348972144628 0.556425823214 H 1.167903869812 1.544835996937 -1.394101440450 H -1.167854162944 -1.544774583069 -1.394061885052 H 3.740055181364 1.145693074009 -0.905511859661 H -3.739999712981 -1.145721285008 -0.905513831280 H 4.094335288371 -0.709328269268 0.947700749520 H -4.094473974410 0.709274549062 0.947691279991 Analytical Gradient (Hartree/Bohr) ------------------------------------ Atom Gradient X Gradient Y Gradient Z S 0.000006097314 0.000135675350 0.000176317515 S -0.000016433615 -0.000156247443 0.000159559009 C -0.036916811092 -0.001727807803 -0.000184825564 C 0.036935666891 0.001724189939 -0.000179299577 C -0.000022886418 -0.000013393351 0.000011546954 C 0.000031866076 0.000015800400 0.000015745904 C 0.000029385035 -0.000008725279 -0.000015399523 C -0.000016620325 0.000020694442 -0.000004663055 C -0.000022467449 0.000011337742 -0.000000455452 C -0.000007177095 -0.000004526515 0.000006191498 H 0.000007484702 0.000007076933 -0.000000517047 H -0.000005804324 -0.000006339296 0.000000785393 H -0.000001700000 0.000004526203 -0.000003038383 H 0.000002274411 -0.000002613180 -0.000001214730 H 0.000002151376 0.000008074181 0.000001448776 H -0.000005036485 -0.000007719718 0.000001230029 *** Time spent in gradient calculation: 6.37 sec *** * Info * Energy : -1104.3778281686 a.u. * Info * Gradient : 1.307006e-02 a.u. (RMS) * Info * 3.697632e-02 a.u. (Max) * Info * Time : 11.18 sec * Info * Geometry optimization completed. Molecular Geometry (Angstroms) ================================ Atom Coordinate X Coordinate Y Coordinate Z S 1.657980483846 -1.001197410124 1.145106173376 S -1.658086632568 1.001185631329 1.145115703534 C 0.708933612886 0.026667513223 0.082518459009 C -0.708928006866 -0.026601486216 0.082546806795 C 1.548664861801 0.823654184984 -0.668953991066 C -1.548640137677 -0.823605845759 -0.668915825469 C 2.932974782220 0.609608302190 -0.403562206634 C -2.932961448315 -0.609599860919 -0.403537492251 C 3.143454412881 -0.348985540297 0.556410875324 C -3.143566410374 0.348972144628 0.556425823214 H 1.167903869812 1.544835996937 -1.394101440450 H -1.167854162944 -1.544774583069 -1.394061885052 H 3.740055181364 1.145693074009 -0.905511859661 H -3.739999712981 -1.145721285008 -0.905513831280 H 4.094335288371 -0.709328269268 0.947700749520 H -4.094473974410 0.709274549062 0.947691279991 Summary of Geometry Optimization ================================== Opt.Step Energy (a.u.) Energy Change (a.u.) Displacement (RMS, Max) ------------------------------------------------------------------------------------- 0 -1104.380129716639 0.000000000000 0.000e+00 0.000e+00 1 -1104.377283898039 0.002845818600 2.014e-01 3.253e-01 2 -1104.373331679324 0.003952218715 1.175e-01 1.903e-01 3 -1104.375085121080 -0.001753441756 1.295e-01 2.010e-01 4 -1104.376506324293 -0.001421203213 9.662e-02 1.576e-01 5 -1104.376567166186 -0.000060841893 6.438e-02 1.103e-01 6 -1104.377222455585 -0.000655289399 3.277e-02 4.496e-02 7 -1104.377585777671 -0.000363322086 4.239e-02 5.975e-02 8 -1104.377815239544 -0.000229461873 6.473e-02 9.501e-02 9 -1104.377829611507 -0.000014371962 1.014e-02 1.516e-02 10 -1104.377830901730 -0.000001290223 2.156e-03 4.391e-03 11 -1104.377829742514 0.000001159216 1.703e-03 2.909e-03 12 -1104.377828941291 0.000000801223 7.790e-04 1.442e-03 13 -1104.377828488608 0.000000452683 4.819e-04 8.842e-04 14 -1104.377828302597 0.000000186011 3.893e-04 6.140e-04 15 -1104.377828222698 0.000000079899 2.260e-04 3.708e-04 16 -1104.377828168619 0.000000054079 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: 217.45 sec * Info * Optimization results written to file: bithio-freeze.h5 !========================================================================================================================! ! VeloxChem execution completed at Fri May 9 16:26:07 2025. ! !========================================================================================================================! ! Total execution time is 225.06 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. ! !========================================================================================================================!